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/HCV85-siRNA3921-2b3b0c8a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV85-siRNA3921-2b3b0c8a/inputs/seq.fa: 2
curr_seq: _CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG_
curr_seq: _AACUUGACGUCCUGUGGGCGA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG
chainId: B, chainSeq: AACUUGACGUCCUGUGGGCGA
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: 62, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 61, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 60, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 58, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 57, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 56, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 55, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 54, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 53, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 52, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 51, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 50, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 49, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 48, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 47, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 46, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 45, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 44, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 43, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 42, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 41, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 40, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 39, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 38, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, 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/HCV85-siRNA3921-2b3b0c8a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV85-siRNA3921-2b3b0c8a/inputs/seq.fa: 2
curr_seq: _CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG_
curr_seq: _AACUUGACGUCCUGUGGGCGA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG
chainId: B, chainSeq: AACUUGACGUCCUGUGGGCGA
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: 62, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 61, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 60, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 58, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 57, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 56, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 55, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 54, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 53, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 52, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 51, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 50, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 49, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 48, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 47, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 46, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 45, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 44, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 43, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 42, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 41, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 40, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 39, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 38, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, 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/HCV85-siRNA3921-2b3b0c8a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV85-siRNA3921-2b3b0c8a/inputs/seq.fa: 2
curr_seq: _CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG_
curr_seq: _AACUUGACGUCCUGUGGGCGA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG
chainId: B, chainSeq: AACUUGACGUCCUGUGGGCGA
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: 62, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 61, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 60, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 58, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 57, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 56, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 55, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 54, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 53, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 52, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 51, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 50, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 49, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 48, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 47, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 46, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 45, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 44, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 43, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 42, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 41, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 40, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 39, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 38, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, 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/HCV85-siRNA3921-2b3b0c8a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV85-siRNA3921-2b3b0c8a/inputs/seq.fa: 2
curr_seq: _CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG_
curr_seq: _AACUUGACGUCCUGUGGGCGA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG
chainId: B, chainSeq: AACUUGACGUCCUGUGGGCGA
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: 62, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 61, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 60, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 58, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 57, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 56, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 55, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 54, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 53, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 52, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 51, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 50, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 49, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 48, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 47, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 46, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 45, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 44, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 43, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 42, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 41, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 40, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 39, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 38, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, 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/HCV85-siRNA3921-2b3b0c8a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV85-siRNA3921-2b3b0c8a/inputs/seq.fa: 2
curr_seq: _CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG_
curr_seq: _AACUUGACGUCCUGUGGGCGA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG
chainId: B, chainSeq: AACUUGACGUCCUGUGGGCGA
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: 62, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 61, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 60, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 58, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 57, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 56, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 55, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 54, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 53, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 52, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 51, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 50, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 49, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 48, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 47, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 46, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 45, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 44, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 43, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 42, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 41, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 40, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 39, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 38, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, 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/HCV85-siRNA3921-2b3b0c8a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV85-siRNA3921-2b3b0c8a/inputs/seq.fa: 2
curr_seq: _CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG_
curr_seq: _AACUUGACGUCCUGUGGGCGA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG
chainId: B, chainSeq: AACUUGACGUCCUGUGGGCGA
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: 62, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 61, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 60, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 58, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 57, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 56, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 55, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 54, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 53, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 52, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 51, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 50, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 49, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 48, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 47, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 46, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 45, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 44, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 43, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 42, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 41, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 40, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 39, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 38, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, 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/HCV85-siRNA3921-2b3b0c8a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV85-siRNA3921-2b3b0c8a/inputs/seq.fa: 2
curr_seq: _CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG_
curr_seq: _AACUUGACGUCCUGUGGGCGA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG
chainId: B, chainSeq: AACUUGACGUCCUGUGGGCGA
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: 62, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 61, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 60, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 58, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 57, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 56, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 55, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 54, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 53, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 52, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 51, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 50, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 49, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 48, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 47, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 46, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 45, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 44, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 43, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 42, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 41, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 40, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 39, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 38, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, 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/HCV85-siRNA3921-2b3b0c8a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV85-siRNA3921-2b3b0c8a/inputs/seq.fa: 2
curr_seq: _CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG_
curr_seq: _AACUUGACGUCCUGUGGGCGA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG
chainId: B, chainSeq: AACUUGACGUCCUGUGGGCGA
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: 62, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 61, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 60, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 58, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 57, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 56, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 55, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 54, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 53, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 52, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 51, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 50, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 49, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 48, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 47, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 46, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 45, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 44, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 43, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 42, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 41, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 40, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 39, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 38, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, 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/HCV85-siRNA3921-2b3b0c8a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV85-siRNA3921-2b3b0c8a/inputs/seq.fa: 2
curr_seq: _CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG_
curr_seq: _AACUUGACGUCCUGUGGGCGA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG
chainId: B, chainSeq: AACUUGACGUCCUGUGGGCGA
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: 62, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 61, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 60, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 58, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 57, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 56, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 55, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 54, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 53, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 52, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 51, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 50, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 49, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 48, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 47, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 46, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 45, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 44, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 43, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 42, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 41, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 40, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 39, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 38, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, 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/HCV85-siRNA3921-2b3b0c8a/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HCV85-siRNA3921-2b3b0c8a/inputs/seq.fa: 2
curr_seq: _CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG_
curr_seq: _AACUUGACGUCCUGUGGGCGA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAAACCUCAAAGAAAAACCAAACGUAACACCAACCGUCGCCCACAGGACGUCAAGUUCCCGGGUGGCGGUCAGAUCGUUGGUG
chainId: B, chainSeq: AACUUGACGUCCUGUGGGCGA
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: 62, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 61, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 60, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 58, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 57, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 56, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 55, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 54, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 53, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 52, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 51, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 50, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 49, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 48, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 47, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 46, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 45, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 44, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 43, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 42, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 41, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 40, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 39, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 38, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, 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: 2404.459163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2404.459163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.029246 (E_RNA)
where:
Base-Base interactions energy: -5.798
where: short stacking energy: -5.798
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: 2823.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 2404.459163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2404.459163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.029246 (E_RNA)
where:
Base-Base interactions energy: -5.798
where: short stacking energy: -5.798
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: 2823.488 (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: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 2404.459163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2404.459163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.029246 (E_RNA)
where:
Base-Base interactions energy: -5.798
where: short stacking energy: -5.798
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: 2823.488 (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: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 2404.459163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2404.459163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.029246 (E_RNA)
where:
Base-Base interactions energy: -5.798
where: short stacking energy: -5.798
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: 2823.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 2404.459163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2404.459163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.029246 (E_RNA)
where:
Base-Base interactions energy: -5.798
where: short stacking energy: -5.798
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: 2823.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 2404.459163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2404.459163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.029246 (E_RNA)
where:
Base-Base interactions energy: -5.798
where: short stacking energy: -5.798
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: 2823.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 2404.459163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2404.459163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.029246 (E_RNA)
where:
Base-Base interactions energy: -5.798
where: short stacking energy: -5.798
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: 2823.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 2404.459163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2404.459163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.029246 (E_RNA)
where:
Base-Base interactions energy: -5.798
where: short stacking energy: -5.798
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: 2823.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 2404.459163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2404.459163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.029246 (E_RNA)
where:
Base-Base interactions energy: -5.798
where: short stacking energy: -5.798
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: 2823.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 2404.459163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2404.459163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.029246 (E_RNA)
where:
Base-Base interactions energy: -5.798
where: short stacking energy: -5.798
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: 2823.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -774.335335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.335335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.515092 (E_RNA)
where:
Base-Base interactions energy: -484.610
where: short stacking energy: -240.548
Base-Backbone interact. energy: 1.067
local terms energy: -302.971776
where:
bonds (distance) C4'-P energy: -79.833
bonds (distance) P-C4' energy: -75.206
flat angles C4'-P-C4' energy: -60.239
flat angles P-C4'-P energy: -32.104
tors. eta vs tors. theta energy: -55.591
Dist. restrs. and SS energy: 12.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -736.874050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.874050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.199016 (E_RNA)
where:
Base-Base interactions energy: -465.357
where: short stacking energy: -233.066
Base-Backbone interact. energy: -1.604
local terms energy: -286.238128
where:
bonds (distance) C4'-P energy: -61.284
bonds (distance) P-C4' energy: -63.638
flat angles C4'-P-C4' energy: -71.798
flat angles P-C4'-P energy: -33.383
tors. eta vs tors. theta energy: -56.135
Dist. restrs. and SS energy: 16.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -704.657853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.657853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.519450 (E_RNA)
where:
Base-Base interactions energy: -444.632
where: short stacking energy: -184.967
Base-Backbone interact. energy: -0.441
local terms energy: -263.880835
where:
bonds (distance) C4'-P energy: -63.945
bonds (distance) P-C4' energy: -64.601
flat angles C4'-P-C4' energy: -52.212
flat angles P-C4'-P energy: -42.318
tors. eta vs tors. theta energy: -40.805
Dist. restrs. and SS energy: 3.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -626.470117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.470117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.109720 (E_RNA)
where:
Base-Base interactions energy: -378.589
where: short stacking energy: -198.517
Base-Backbone interact. energy: -2.094
local terms energy: -261.426430
where:
bonds (distance) C4'-P energy: -63.502
bonds (distance) P-C4' energy: -62.800
flat angles C4'-P-C4' energy: -60.534
flat angles P-C4'-P energy: -40.977
tors. eta vs tors. theta energy: -33.614
Dist. restrs. and SS energy: 15.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -649.400670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.400670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.240012 (E_RNA)
where:
Base-Base interactions energy: -405.338
where: short stacking energy: -185.480
Base-Backbone interact. energy: -0.638
local terms energy: -255.264311
where:
bonds (distance) C4'-P energy: -42.906
bonds (distance) P-C4' energy: -66.267
flat angles C4'-P-C4' energy: -64.789
flat angles P-C4'-P energy: -42.509
tors. eta vs tors. theta energy: -38.793
Dist. restrs. and SS energy: 11.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -596.580692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.580692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.702852 (E_RNA)
where:
Base-Base interactions energy: -399.325
where: short stacking energy: -189.932
Base-Backbone interact. energy: 0.052
local terms energy: -205.429479
where:
bonds (distance) C4'-P energy: -64.384
bonds (distance) P-C4' energy: -42.104
flat angles C4'-P-C4' energy: -45.798
flat angles P-C4'-P energy: -25.669
tors. eta vs tors. theta energy: -27.475
Dist. restrs. and SS energy: 8.122 (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: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -563.480867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.480867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.433844 (E_RNA)
where:
Base-Base interactions energy: -365.826
where: short stacking energy: -160.478
Base-Backbone interact. energy: -0.684
local terms energy: -212.923877
where:
bonds (distance) C4'-P energy: -50.509
bonds (distance) P-C4' energy: -63.235
flat angles C4'-P-C4' energy: -45.697
flat angles P-C4'-P energy: -26.409
tors. eta vs tors. theta energy: -27.074
Dist. restrs. and SS energy: 15.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -509.933394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.933394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.540402 (E_RNA)
where:
Base-Base interactions energy: -299.579
where: short stacking energy: -129.698
Base-Backbone interact. energy: 0.902
local terms energy: -226.863680
where:
bonds (distance) C4'-P energy: -52.354
bonds (distance) P-C4' energy: -71.308
flat angles C4'-P-C4' energy: -53.845
flat angles P-C4'-P energy: -24.261
tors. eta vs tors. theta energy: -25.096
Dist. restrs. and SS energy: 15.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -581.744419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.744419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.147126 (E_RNA)
where:
Base-Base interactions energy: -350.862
where: short stacking energy: -166.731
Base-Backbone interact. energy: -1.051
local terms energy: -239.234739
where:
bonds (distance) C4'-P energy: -65.260
bonds (distance) P-C4' energy: -61.545
flat angles C4'-P-C4' energy: -46.527
flat angles P-C4'-P energy: -28.006
tors. eta vs tors. theta energy: -37.897
Dist. restrs. and SS energy: 9.403 (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: 2
Temperature: 1.350000
Total energy: -390.223046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.223046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.084932 (E_RNA)
where:
Base-Base interactions energy: -246.878
where: short stacking energy: -113.372
Base-Backbone interact. energy: -1.211
local terms energy: -162.996495
where:
bonds (distance) C4'-P energy: -54.452
bonds (distance) P-C4' energy: -46.013
flat angles C4'-P-C4' energy: -29.552
flat angles P-C4'-P energy: -23.101
tors. eta vs tors. theta energy: -9.878
Dist. restrs. and SS energy: 20.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -838.696002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.696002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.309396 (E_RNA)
where:
Base-Base interactions energy: -566.859
where: short stacking energy: -249.644
Base-Backbone interact. energy: -0.385
local terms energy: -283.568563
where:
bonds (distance) C4'-P energy: -53.423
bonds (distance) P-C4' energy: -66.671
flat angles C4'-P-C4' energy: -72.602
flat angles P-C4'-P energy: -33.056
tors. eta vs tors. theta energy: -57.816
Dist. restrs. and SS energy: 11.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -798.413062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.413062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.389598 (E_RNA)
where:
Base-Base interactions energy: -521.730
where: short stacking energy: -258.741
Base-Backbone interact. energy: -1.080
local terms energy: -287.579725
where:
bonds (distance) C4'-P energy: -54.349
bonds (distance) P-C4' energy: -69.222
flat angles C4'-P-C4' energy: -64.536
flat angles P-C4'-P energy: -38.153
tors. eta vs tors. theta energy: -61.321
Dist. restrs. and SS energy: 11.977 (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: 3
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -740.297437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.297437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.772970 (E_RNA)
where:
Base-Base interactions energy: -467.070
where: short stacking energy: -207.607
Base-Backbone interact. energy: -0.559
local terms energy: -283.144194
where:
bonds (distance) C4'-P energy: -62.104
bonds (distance) P-C4' energy: -57.956
flat angles C4'-P-C4' energy: -68.223
flat angles P-C4'-P energy: -34.821
tors. eta vs tors. theta energy: -60.040
Dist. restrs. and SS energy: 10.476 (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: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -708.946704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.946704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.516408 (E_RNA)
where:
Base-Base interactions energy: -456.155
where: short stacking energy: -196.054
Base-Backbone interact. energy: -1.659
local terms energy: -262.701860
where:
bonds (distance) C4'-P energy: -63.132
bonds (distance) P-C4' energy: -63.732
flat angles C4'-P-C4' energy: -61.744
flat angles P-C4'-P energy: -44.506
tors. eta vs tors. theta energy: -29.589
Dist. restrs. and SS energy: 11.570 (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: 4
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -606.537082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.537082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.688806 (E_RNA)
where:
Base-Base interactions energy: -384.454
where: short stacking energy: -204.658
Base-Backbone interact. energy: -0.147
local terms energy: -246.088181
where:
bonds (distance) C4'-P energy: -66.844
bonds (distance) P-C4' energy: -65.537
flat angles C4'-P-C4' energy: -50.846
flat angles P-C4'-P energy: -26.740
tors. eta vs tors. theta energy: -36.121
Dist. restrs. and SS energy: 24.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -643.184138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.184138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.414536 (E_RNA)
where:
Base-Base interactions energy: -425.263
where: short stacking energy: -158.700
Base-Backbone interact. energy: 1.096
local terms energy: -226.247842
where:
bonds (distance) C4'-P energy: -59.861
bonds (distance) P-C4' energy: -55.554
flat angles C4'-P-C4' energy: -46.255
flat angles P-C4'-P energy: -42.614
tors. eta vs tors. theta energy: -21.964
Dist. restrs. and SS energy: 7.230 (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: 6
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -672.048841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.048841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.160156 (E_RNA)
where:
Base-Base interactions energy: -445.431
where: short stacking energy: -208.789
Base-Backbone interact. energy: 1.841
local terms energy: -238.612215
where:
bonds (distance) C4'-P energy: -48.120
bonds (distance) P-C4' energy: -70.654
flat angles C4'-P-C4' energy: -61.833
flat angles P-C4'-P energy: -18.954
tors. eta vs tors. theta energy: -39.051
Dist. restrs. and SS energy: 10.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -664.412429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.412429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.530632 (E_RNA)
where:
Base-Base interactions energy: -422.033
where: short stacking energy: -177.581
Base-Backbone interact. energy: -0.982
local terms energy: -245.515308
where:
bonds (distance) C4'-P energy: -52.544
bonds (distance) P-C4' energy: -65.061
flat angles C4'-P-C4' energy: -56.591
flat angles P-C4'-P energy: -33.622
tors. eta vs tors. theta energy: -37.697
Dist. restrs. and SS energy: 4.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -543.896036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.896036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.933577 (E_RNA)
where:
Base-Base interactions energy: -330.392
where: short stacking energy: -162.315
Base-Backbone interact. energy: -0.978
local terms energy: -227.563860
where:
bonds (distance) C4'-P energy: -53.409
bonds (distance) P-C4' energy: -59.346
flat angles C4'-P-C4' energy: -49.655
flat angles P-C4'-P energy: -31.969
tors. eta vs tors. theta energy: -33.184
Dist. restrs. and SS energy: 15.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -535.396440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.396440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.923362 (E_RNA)
where:
Base-Base interactions energy: -346.358
where: short stacking energy: -155.136
Base-Backbone interact. energy: 4.076
local terms energy: -209.642011
where:
bonds (distance) C4'-P energy: -46.895
bonds (distance) P-C4' energy: -41.512
flat angles C4'-P-C4' energy: -56.808
flat angles P-C4'-P energy: -36.753
tors. eta vs tors. theta energy: -27.673
Dist. restrs. and SS energy: 16.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -859.582654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.582654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.538808 (E_RNA)
where:
Base-Base interactions energy: -580.204
where: short stacking energy: -269.628
Base-Backbone interact. energy: -0.478
local terms energy: -287.857050
where:
bonds (distance) C4'-P energy: -66.082
bonds (distance) P-C4' energy: -71.269
flat angles C4'-P-C4' energy: -56.441
flat angles P-C4'-P energy: -34.430
tors. eta vs tors. theta energy: -59.636
Dist. restrs. and SS energy: 8.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -817.477722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.477722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.174170 (E_RNA)
where:
Base-Base interactions energy: -526.422
where: short stacking energy: -254.678
Base-Backbone interact. energy: 1.035
local terms energy: -305.787187
where:
bonds (distance) C4'-P energy: -59.624
bonds (distance) P-C4' energy: -68.530
flat angles C4'-P-C4' energy: -68.576
flat angles P-C4'-P energy: -39.388
tors. eta vs tors. theta energy: -69.669
Dist. restrs. and SS energy: 13.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -742.421750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.421750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.165716 (E_RNA)
where:
Base-Base interactions energy: -473.614
where: short stacking energy: -218.406
Base-Backbone interact. energy: -0.858
local terms energy: -274.692958
where:
bonds (distance) C4'-P energy: -57.534
bonds (distance) P-C4' energy: -70.874
flat angles C4'-P-C4' energy: -59.924
flat angles P-C4'-P energy: -42.709
tors. eta vs tors. theta energy: -43.651
Dist. restrs. and SS energy: 6.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -730.343674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.343674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.695744 (E_RNA)
where:
Base-Base interactions energy: -453.347
where: short stacking energy: -204.895
Base-Backbone interact. energy: -1.843
local terms energy: -286.506004
where:
bonds (distance) C4'-P energy: -64.527
bonds (distance) P-C4' energy: -68.277
flat angles C4'-P-C4' energy: -66.406
flat angles P-C4'-P energy: -43.740
tors. eta vs tors. theta energy: -43.557
Dist. restrs. and SS energy: 11.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -722.282888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.282888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.539214 (E_RNA)
where:
Base-Base interactions energy: -457.933
where: short stacking energy: -213.519
Base-Backbone interact. energy: -1.600
local terms energy: -271.006304
where:
bonds (distance) C4'-P energy: -56.620
bonds (distance) P-C4' energy: -62.946
flat angles C4'-P-C4' energy: -63.517
flat angles P-C4'-P energy: -40.943
tors. eta vs tors. theta energy: -46.981
Dist. restrs. and SS energy: 8.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -578.102898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.102898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.156226 (E_RNA)
where:
Base-Base interactions energy: -374.725
where: short stacking energy: -154.669
Base-Backbone interact. energy: -0.553
local terms energy: -222.878191
where:
bonds (distance) C4'-P energy: -55.828
bonds (distance) P-C4' energy: -57.579
flat angles C4'-P-C4' energy: -50.246
flat angles P-C4'-P energy: -36.390
tors. eta vs tors. theta energy: -22.835
Dist. restrs. and SS energy: 20.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -724.676859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.676859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.857462 (E_RNA)
where:
Base-Base interactions energy: -474.464
where: short stacking energy: -204.675
Base-Backbone interact. energy: -0.059
local terms energy: -258.334237
where:
bonds (distance) C4'-P energy: -67.007
bonds (distance) P-C4' energy: -54.251
flat angles C4'-P-C4' energy: -60.137
flat angles P-C4'-P energy: -36.714
tors. eta vs tors. theta energy: -40.226
Dist. restrs. and SS energy: 8.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -697.885774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.885774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.551097 (E_RNA)
where:
Base-Base interactions energy: -460.745
where: short stacking energy: -180.529
Base-Backbone interact. energy: -0.300
local terms energy: -238.506017
where:
bonds (distance) C4'-P energy: -51.610
bonds (distance) P-C4' energy: -62.717
flat angles C4'-P-C4' energy: -62.077
flat angles P-C4'-P energy: -26.631
tors. eta vs tors. theta energy: -35.470
Dist. restrs. and SS energy: 1.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -641.129419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.129419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.602301 (E_RNA)
where:
Base-Base interactions energy: -407.222
where: short stacking energy: -187.600
Base-Backbone interact. energy: 0.648
local terms energy: -249.027989
where:
bonds (distance) C4'-P energy: -58.321
bonds (distance) P-C4' energy: -58.658
flat angles C4'-P-C4' energy: -64.907
flat angles P-C4'-P energy: -28.921
tors. eta vs tors. theta energy: -38.220
Dist. restrs. and SS energy: 14.473 (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: 8
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -522.574788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.574788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.002240 (E_RNA)
where:
Base-Base interactions energy: -311.657
where: short stacking energy: -134.958
Base-Backbone interact. energy: 0.096
local terms energy: -225.441163
where:
bonds (distance) C4'-P energy: -57.106
bonds (distance) P-C4' energy: -59.520
flat angles C4'-P-C4' energy: -55.023
flat angles P-C4'-P energy: -39.130
tors. eta vs tors. theta energy: -14.661
Dist. restrs. and SS energy: 14.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -917.938570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.938570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.333061 (E_RNA)
where:
Base-Base interactions energy: -603.762
where: short stacking energy: -297.276
Base-Backbone interact. energy: -0.068
local terms energy: -317.503468
where:
bonds (distance) C4'-P energy: -62.406
bonds (distance) P-C4' energy: -69.117
flat angles C4'-P-C4' energy: -75.838
flat angles P-C4'-P energy: -39.702
tors. eta vs tors. theta energy: -70.441
Dist. restrs. and SS energy: 3.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -849.049980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.049980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.771215 (E_RNA)
where:
Base-Base interactions energy: -545.745
where: short stacking energy: -259.144
Base-Backbone interact. energy: -1.989
local terms energy: -315.037376
where:
bonds (distance) C4'-P energy: -74.127
bonds (distance) P-C4' energy: -65.566
flat angles C4'-P-C4' energy: -67.840
flat angles P-C4'-P energy: -43.688
tors. eta vs tors. theta energy: -63.817
Dist. restrs. and SS energy: 13.721 (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: 3
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -751.723079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.723079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.452990 (E_RNA)
where:
Base-Base interactions energy: -484.454
where: short stacking energy: -232.239
Base-Backbone interact. energy: 1.280
local terms energy: -275.278720
where:
bonds (distance) C4'-P energy: -63.289
bonds (distance) P-C4' energy: -70.344
flat angles C4'-P-C4' energy: -61.781
flat angles P-C4'-P energy: -33.824
tors. eta vs tors. theta energy: -46.040
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: 4, replica: 5
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -759.783811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.783811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.976732 (E_RNA)
where:
Base-Base interactions energy: -485.239
where: short stacking energy: -210.024
Base-Backbone interact. energy: -0.309
local terms energy: -286.106213
where:
bonds (distance) C4'-P energy: -63.983
bonds (distance) P-C4' energy: -63.305
flat angles C4'-P-C4' energy: -64.224
flat angles P-C4'-P energy: -49.314
tors. eta vs tors. theta energy: -45.280
Dist. restrs. and SS energy: 11.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -772.172623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.172623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.433041 (E_RNA)
where:
Base-Base interactions energy: -500.178
where: short stacking energy: -226.969
Base-Backbone interact. energy: 0.862
local terms energy: -286.117199
where:
bonds (distance) C4'-P energy: -58.948
bonds (distance) P-C4' energy: -73.734
flat angles C4'-P-C4' energy: -68.726
flat angles P-C4'-P energy: -35.729
tors. eta vs tors. theta energy: -48.980
Dist. restrs. and SS energy: 13.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -723.597741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.597741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.598586 (E_RNA)
where:
Base-Base interactions energy: -471.067
where: short stacking energy: -220.343
Base-Backbone interact. energy: 0.772
local terms energy: -265.448774
where:
bonds (distance) C4'-P energy: -56.456
bonds (distance) P-C4' energy: -52.110
flat angles C4'-P-C4' energy: -63.657
flat angles P-C4'-P energy: -38.439
tors. eta vs tors. theta energy: -54.787
Dist. restrs. and SS energy: 11.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -573.829033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.829033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.066632 (E_RNA)
where:
Base-Base interactions energy: -354.012
where: short stacking energy: -154.549
Base-Backbone interact. energy: -2.201
local terms energy: -246.853438
where:
bonds (distance) C4'-P energy: -57.781
bonds (distance) P-C4' energy: -68.171
flat angles C4'-P-C4' energy: -56.614
flat angles P-C4'-P energy: -36.466
tors. eta vs tors. theta energy: -27.821
Dist. restrs. and SS energy: 29.238 (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: 6
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -691.508855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.508855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.991859 (E_RNA)
where:
Base-Base interactions energy: -481.563
where: short stacking energy: -194.976
Base-Backbone interact. energy: -0.691
local terms energy: -216.231210
where:
bonds (distance) C4'-P energy: -48.529
bonds (distance) P-C4' energy: -40.521
flat angles C4'-P-C4' energy: -51.959
flat angles P-C4'-P energy: -37.670
tors. eta vs tors. theta energy: -37.552
Dist. restrs. and SS energy: 4.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.493 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -653.311138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.311138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.540380 (E_RNA)
where:
Base-Base interactions energy: -415.981
where: short stacking energy: -173.412
Base-Backbone interact. energy: -0.988
local terms energy: -240.571182
where:
bonds (distance) C4'-P energy: -57.628
bonds (distance) P-C4' energy: -57.906
flat angles C4'-P-C4' energy: -59.945
flat angles P-C4'-P energy: -31.683
tors. eta vs tors. theta energy: -33.409
Dist. restrs. and SS energy: 4.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -576.570357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.570357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.812586 (E_RNA)
where:
Base-Base interactions energy: -379.724
where: short stacking energy: -189.917
Base-Backbone interact. energy: 0.071
local terms energy: -217.159772
where:
bonds (distance) C4'-P energy: -52.241
bonds (distance) P-C4' energy: -48.531
flat angles C4'-P-C4' energy: -54.433
flat angles P-C4'-P energy: -28.269
tors. eta vs tors. theta energy: -33.685
Dist. restrs. and SS energy: 20.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -909.469055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.469055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.932259 (E_RNA)
where:
Base-Base interactions energy: -595.738
where: short stacking energy: -278.294
Base-Backbone interact. energy: -1.586
local terms energy: -318.607741
where:
bonds (distance) C4'-P energy: -65.317
bonds (distance) P-C4' energy: -64.191
flat angles C4'-P-C4' energy: -78.776
flat angles P-C4'-P energy: -46.721
tors. eta vs tors. theta energy: -63.603
Dist. restrs. and SS energy: 6.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -860.614674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.614674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.641206 (E_RNA)
where:
Base-Base interactions energy: -550.369
where: short stacking energy: -267.997
Base-Backbone interact. energy: -1.481
local terms energy: -323.790690
where:
bonds (distance) C4'-P energy: -71.194
bonds (distance) P-C4' energy: -66.983
flat angles C4'-P-C4' energy: -74.597
flat angles P-C4'-P energy: -44.316
tors. eta vs tors. theta energy: -66.701
Dist. restrs. and SS energy: 15.027 (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: 5
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -827.495204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.495204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.906062 (E_RNA)
where:
Base-Base interactions energy: -570.452
where: short stacking energy: -245.957
Base-Backbone interact. energy: 1.305
local terms energy: -267.759003
where:
bonds (distance) C4'-P energy: -53.639
bonds (distance) P-C4' energy: -59.573
flat angles C4'-P-C4' energy: -65.605
flat angles P-C4'-P energy: -42.089
tors. eta vs tors. theta energy: -46.853
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: 4, replica: 3
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -756.420150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.420150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.108651 (E_RNA)
where:
Base-Base interactions energy: -482.123
where: short stacking energy: -230.898
Base-Backbone interact. energy: 1.214
local terms energy: -280.199346
where:
bonds (distance) C4'-P energy: -50.638
bonds (distance) P-C4' energy: -59.200
flat angles C4'-P-C4' energy: -70.550
flat angles P-C4'-P energy: -43.997
tors. eta vs tors. theta energy: -55.814
Dist. restrs. and SS energy: 4.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -748.640432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.640432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.889729 (E_RNA)
where:
Base-Base interactions energy: -475.957
where: short stacking energy: -211.746
Base-Backbone interact. energy: -0.411
local terms energy: -280.522259
where:
bonds (distance) C4'-P energy: -65.941
bonds (distance) P-C4' energy: -68.150
flat angles C4'-P-C4' energy: -67.913
flat angles P-C4'-P energy: -37.729
tors. eta vs tors. theta energy: -40.790
Dist. restrs. and SS energy: 8.249 (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: 9
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -779.074465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.074465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.763730 (E_RNA)
where:
Base-Base interactions energy: -530.165
where: short stacking energy: -228.621
Base-Backbone interact. energy: -1.029
local terms energy: -256.569708
where:
bonds (distance) C4'-P energy: -54.749
bonds (distance) P-C4' energy: -57.335
flat angles C4'-P-C4' energy: -55.948
flat angles P-C4'-P energy: -40.474
tors. eta vs tors. theta energy: -48.065
Dist. restrs. and SS energy: 8.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -755.836185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.836185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.308290 (E_RNA)
where:
Base-Base interactions energy: -488.014
where: short stacking energy: -209.598
Base-Backbone interact. energy: 0.483
local terms energy: -272.777117
where:
bonds (distance) C4'-P energy: -63.610
bonds (distance) P-C4' energy: -48.111
flat angles C4'-P-C4' energy: -68.538
flat angles P-C4'-P energy: -46.132
tors. eta vs tors. theta energy: -46.386
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: 8, replica: 4
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -609.159477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.159477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.445755 (E_RNA)
where:
Base-Base interactions energy: -399.001
where: short stacking energy: -188.722
Base-Backbone interact. energy: -3.036
local terms energy: -223.409297
where:
bonds (distance) C4'-P energy: -45.618
bonds (distance) P-C4' energy: -59.211
flat angles C4'-P-C4' energy: -56.273
flat angles P-C4'-P energy: -32.503
tors. eta vs tors. theta energy: -29.804
Dist. restrs. and SS energy: 16.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -680.800443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.800443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.509206 (E_RNA)
where:
Base-Base interactions energy: -427.744
where: short stacking energy: -185.340
Base-Backbone interact. energy: -0.656
local terms energy: -255.283549
where:
bonds (distance) C4'-P energy: -58.150
bonds (distance) P-C4' energy: -57.492
flat angles C4'-P-C4' energy: -64.013
flat angles P-C4'-P energy: -35.200
tors. eta vs tors. theta energy: -40.429
Dist. restrs. and SS energy: 2.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -599.550411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.550411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.716751 (E_RNA)
where:
Base-Base interactions energy: -391.417
where: short stacking energy: -174.604
Base-Backbone interact. energy: 2.994
local terms energy: -224.294574
where:
bonds (distance) C4'-P energy: -41.248
bonds (distance) P-C4' energy: -59.955
flat angles C4'-P-C4' energy: -52.938
flat angles P-C4'-P energy: -38.018
tors. eta vs tors. theta energy: -32.135
Dist. restrs. and SS energy: 13.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -962.964288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.964288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.372457 (E_RNA)
where:
Base-Base interactions energy: -629.765
where: short stacking energy: -303.303
Base-Backbone interact. energy: 0.626
local terms energy: -337.233201
where:
bonds (distance) C4'-P energy: -57.052
bonds (distance) P-C4' energy: -77.882
flat angles C4'-P-C4' energy: -75.276
flat angles P-C4'-P energy: -52.163
tors. eta vs tors. theta energy: -74.860
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: 2, replica: 5
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -925.217718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.217718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.416482 (E_RNA)
where:
Base-Base interactions energy: -620.576
where: short stacking energy: -280.037
Base-Backbone interact. energy: -0.413
local terms energy: -313.427664
where:
bonds (distance) C4'-P energy: -68.821
bonds (distance) P-C4' energy: -66.130
flat angles C4'-P-C4' energy: -71.139
flat angles P-C4'-P energy: -39.155
tors. eta vs tors. theta energy: -68.183
Dist. restrs. and SS energy: 9.199 (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: 2
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -825.801419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.801419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.534136 (E_RNA)
where:
Base-Base interactions energy: -550.233
where: short stacking energy: -263.678
Base-Backbone interact. energy: -0.881
local terms energy: -288.419764
where:
bonds (distance) C4'-P energy: -48.411
bonds (distance) P-C4' energy: -72.390
flat angles C4'-P-C4' energy: -60.505
flat angles P-C4'-P energy: -53.202
tors. eta vs tors. theta energy: -53.912
Dist. restrs. and SS energy: 13.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -775.830254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.830254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.468094 (E_RNA)
where:
Base-Base interactions energy: -506.893
where: short stacking energy: -219.008
Base-Backbone interact. energy: -1.084
local terms energy: -275.139806
where:
bonds (distance) C4'-P energy: -68.160
bonds (distance) P-C4' energy: -66.539
flat angles C4'-P-C4' energy: -59.458
flat angles P-C4'-P energy: -32.851
tors. eta vs tors. theta energy: -48.132
Dist. restrs. and SS energy: 5.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -781.927483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.927483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.073449 (E_RNA)
where:
Base-Base interactions energy: -520.729
where: short stacking energy: -245.008
Base-Backbone interact. energy: -0.748
local terms energy: -268.596153
where:
bonds (distance) C4'-P energy: -57.061
bonds (distance) P-C4' energy: -56.723
flat angles C4'-P-C4' energy: -61.449
flat angles P-C4'-P energy: -32.695
tors. eta vs tors. theta energy: -60.668
Dist. restrs. and SS energy: 8.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -796.870036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.870036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.486372 (E_RNA)
where:
Base-Base interactions energy: -523.421
where: short stacking energy: -231.086
Base-Backbone interact. energy: -0.981
local terms energy: -278.084328
where:
bonds (distance) C4'-P energy: -63.381
bonds (distance) P-C4' energy: -59.547
flat angles C4'-P-C4' energy: -58.814
flat angles P-C4'-P energy: -34.822
tors. eta vs tors. theta energy: -61.520
Dist. restrs. and SS energy: 5.616 (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: 9
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -787.473653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.473653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.218008 (E_RNA)
where:
Base-Base interactions energy: -519.965
where: short stacking energy: -236.702
Base-Backbone interact. energy: 3.252
local terms energy: -281.504868
where:
bonds (distance) C4'-P energy: -60.575
bonds (distance) P-C4' energy: -60.687
flat angles C4'-P-C4' energy: -60.836
flat angles P-C4'-P energy: -46.815
tors. eta vs tors. theta energy: -52.592
Dist. restrs. and SS energy: 10.744 (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: 10
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -746.429481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.429481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.822500 (E_RNA)
where:
Base-Base interactions energy: -484.455
where: short stacking energy: -224.259
Base-Backbone interact. energy: -0.197
local terms energy: -269.170155
where:
bonds (distance) C4'-P energy: -56.470
bonds (distance) P-C4' energy: -59.905
flat angles C4'-P-C4' energy: -62.973
flat angles P-C4'-P energy: -41.215
tors. eta vs tors. theta energy: -48.608
Dist. restrs. and SS energy: 7.393 (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: 4
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -590.214993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.214993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.126374 (E_RNA)
where:
Base-Base interactions energy: -402.383
where: short stacking energy: -186.814
Base-Backbone interact. energy: -1.001
local terms energy: -203.742599
where:
bonds (distance) C4'-P energy: -46.519
bonds (distance) P-C4' energy: -53.990
flat angles C4'-P-C4' energy: -52.862
flat angles P-C4'-P energy: -22.794
tors. eta vs tors. theta energy: -27.578
Dist. restrs. and SS energy: 16.911 (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: 8
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -619.743659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.743659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.832604 (E_RNA)
where:
Base-Base interactions energy: -436.934
where: short stacking energy: -192.706
Base-Backbone interact. energy: -1.302
local terms energy: -198.596359
where:
bonds (distance) C4'-P energy: -35.483
bonds (distance) P-C4' energy: -46.676
flat angles C4'-P-C4' energy: -53.208
flat angles P-C4'-P energy: -31.914
tors. eta vs tors. theta energy: -31.315
Dist. restrs. and SS energy: 17.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -975.669370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.669370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.206204 (E_RNA)
where:
Base-Base interactions energy: -641.439
where: short stacking energy: -315.401
Base-Backbone interact. energy: -0.557
local terms energy: -337.209969
where:
bonds (distance) C4'-P energy: -68.711
bonds (distance) P-C4' energy: -65.037
flat angles C4'-P-C4' energy: -76.705
flat angles P-C4'-P energy: -38.705
tors. eta vs tors. theta energy: -88.051
Dist. restrs. and SS energy: 3.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -953.787427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.787427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.302182 (E_RNA)
where:
Base-Base interactions energy: -643.429
where: short stacking energy: -290.468
Base-Backbone interact. energy: -3.325
local terms energy: -317.513594
where:
bonds (distance) C4'-P energy: -71.812
bonds (distance) P-C4' energy: -58.397
flat angles C4'-P-C4' energy: -69.378
flat angles P-C4'-P energy: -42.343
tors. eta vs tors. theta energy: -75.583
Dist. restrs. and SS energy: 8.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.965 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -843.184545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.184545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.082601 (E_RNA)
where:
Base-Base interactions energy: -545.945
where: short stacking energy: -264.615
Base-Backbone interact. energy: -0.931
local terms energy: -311.206008
where:
bonds (distance) C4'-P energy: -63.003
bonds (distance) P-C4' energy: -74.521
flat angles C4'-P-C4' energy: -66.160
flat angles P-C4'-P energy: -46.590
tors. eta vs tors. theta energy: -60.932
Dist. restrs. and SS energy: 14.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -804.694289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.694289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.219198 (E_RNA)
where:
Base-Base interactions energy: -510.780
where: short stacking energy: -230.064
Base-Backbone interact. energy: -1.504
local terms energy: -298.935859
where:
bonds (distance) C4'-P energy: -60.704
bonds (distance) P-C4' energy: -60.993
flat angles C4'-P-C4' energy: -68.210
flat angles P-C4'-P energy: -40.802
tors. eta vs tors. theta energy: -68.227
Dist. restrs. and SS energy: 6.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -817.113845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.113845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.689118 (E_RNA)
where:
Base-Base interactions energy: -536.605
where: short stacking energy: -237.368
Base-Backbone interact. energy: -0.945
local terms energy: -285.138385
where:
bonds (distance) C4'-P energy: -63.003
bonds (distance) P-C4' energy: -51.181
flat angles C4'-P-C4' energy: -72.723
flat angles P-C4'-P energy: -34.003
tors. eta vs tors. theta energy: -64.227
Dist. restrs. and SS energy: 5.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -796.438972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.438972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.857298 (E_RNA)
where:
Base-Base interactions energy: -514.952
where: short stacking energy: -229.490
Base-Backbone interact. energy: 1.340
local terms energy: -288.244829
where:
bonds (distance) C4'-P energy: -56.826
bonds (distance) P-C4' energy: -53.840
flat angles C4'-P-C4' energy: -69.198
flat angles P-C4'-P energy: -53.824
tors. eta vs tors. theta energy: -54.556
Dist. restrs. and SS energy: 5.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -756.551458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.551458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.538169 (E_RNA)
where:
Base-Base interactions energy: -498.183
where: short stacking energy: -227.092
Base-Backbone interact. energy: -0.027
local terms energy: -264.327875
where:
bonds (distance) C4'-P energy: -52.352
bonds (distance) P-C4' energy: -66.590
flat angles C4'-P-C4' energy: -57.833
flat angles P-C4'-P energy: -39.418
tors. eta vs tors. theta energy: -48.135
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: 8, replica: 10
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -720.747512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.747512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.741441 (E_RNA)
where:
Base-Base interactions energy: -470.572
where: short stacking energy: -203.609
Base-Backbone interact. energy: -0.033
local terms energy: -260.136913
where:
bonds (distance) C4'-P energy: -47.215
bonds (distance) P-C4' energy: -67.707
flat angles C4'-P-C4' energy: -62.991
flat angles P-C4'-P energy: -40.274
tors. eta vs tors. theta energy: -41.951
Dist. restrs. and SS energy: 9.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -728.872402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.872402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.217253 (E_RNA)
where:
Base-Base interactions energy: -487.650
where: short stacking energy: -209.328
Base-Backbone interact. energy: -1.340
local terms energy: -243.227794
where:
bonds (distance) C4'-P energy: -50.351
bonds (distance) P-C4' energy: -48.656
flat angles C4'-P-C4' energy: -61.192
flat angles P-C4'-P energy: -35.281
tors. eta vs tors. theta energy: -47.748
Dist. restrs. and SS energy: 3.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -564.881889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.881889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.063060 (E_RNA)
where:
Base-Base interactions energy: -364.818
where: short stacking energy: -145.675
Base-Backbone interact. energy: 5.307
local terms energy: -215.176082
where:
bonds (distance) C4'-P energy: -63.427
bonds (distance) P-C4' energy: -56.508
flat angles C4'-P-C4' energy: -48.022
flat angles P-C4'-P energy: -20.367
tors. eta vs tors. theta energy: -26.853
Dist. restrs. and SS energy: 9.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -972.734239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.734239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.652105 (E_RNA)
where:
Base-Base interactions energy: -650.824
where: short stacking energy: -300.002
Base-Backbone interact. energy: 1.106
local terms energy: -327.934314
where:
bonds (distance) C4'-P energy: -66.491
bonds (distance) P-C4' energy: -63.757
flat angles C4'-P-C4' energy: -73.393
flat angles P-C4'-P energy: -47.382
tors. eta vs tors. theta energy: -76.912
Dist. restrs. and SS energy: 4.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -986.470349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.470349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.545890 (E_RNA)
where:
Base-Base interactions energy: -679.839
where: short stacking energy: -257.682
Base-Backbone interact. energy: 2.940
local terms energy: -315.646456
where:
bonds (distance) C4'-P energy: -66.443
bonds (distance) P-C4' energy: -68.951
flat angles C4'-P-C4' energy: -67.049
flat angles P-C4'-P energy: -43.164
tors. eta vs tors. theta energy: -70.040
Dist. restrs. and SS energy: 6.076 (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: 2
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -835.811980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.811980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.150933 (E_RNA)
where:
Base-Base interactions energy: -566.881
where: short stacking energy: -248.947
Base-Backbone interact. energy: -1.972
local terms energy: -280.297817
where:
bonds (distance) C4'-P energy: -64.288
bonds (distance) P-C4' energy: -64.351
flat angles C4'-P-C4' energy: -60.505
flat angles P-C4'-P energy: -28.442
tors. eta vs tors. theta energy: -62.713
Dist. restrs. and SS energy: 13.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -862.548989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.548989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.222869 (E_RNA)
where:
Base-Base interactions energy: -562.269
where: short stacking energy: -261.535
Base-Backbone interact. energy: 0.732
local terms energy: -303.686079
where:
bonds (distance) C4'-P energy: -59.030
bonds (distance) P-C4' energy: -73.094
flat angles C4'-P-C4' energy: -69.603
flat angles P-C4'-P energy: -40.217
tors. eta vs tors. theta energy: -61.741
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: 5, replica: 3
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -801.684068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.684068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.558719 (E_RNA)
where:
Base-Base interactions energy: -524.908
where: short stacking energy: -236.413
Base-Backbone interact. energy: -1.792
local terms energy: -275.858397
where:
bonds (distance) C4'-P energy: -53.567
bonds (distance) P-C4' energy: -65.855
flat angles C4'-P-C4' energy: -64.671
flat angles P-C4'-P energy: -42.722
tors. eta vs tors. theta energy: -49.042
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -773.384766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.384766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.331169 (E_RNA)
where:
Base-Base interactions energy: -521.983
where: short stacking energy: -214.183
Base-Backbone interact. energy: 1.637
local terms energy: -261.984526
where:
bonds (distance) C4'-P energy: -60.500
bonds (distance) P-C4' energy: -62.291
flat angles C4'-P-C4' energy: -67.512
flat angles P-C4'-P energy: -30.012
tors. eta vs tors. theta energy: -41.670
Dist. restrs. and SS energy: 8.946 (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: 7
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -819.424281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.424281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.550123 (E_RNA)
where:
Base-Base interactions energy: -550.553
where: short stacking energy: -233.547
Base-Backbone interact. energy: -0.415
local terms energy: -268.581456
where:
bonds (distance) C4'-P energy: -53.931
bonds (distance) P-C4' energy: -53.074
flat angles C4'-P-C4' energy: -63.582
flat angles P-C4'-P energy: -34.718
tors. eta vs tors. theta energy: -63.276
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -782.561165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.561165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.645691 (E_RNA)
where:
Base-Base interactions energy: -521.974
where: short stacking energy: -247.581
Base-Backbone interact. energy: -0.754
local terms energy: -264.917753
where:
bonds (distance) C4'-P energy: -54.763
bonds (distance) P-C4' energy: -57.074
flat angles C4'-P-C4' energy: -53.103
flat angles P-C4'-P energy: -43.893
tors. eta vs tors. theta energy: -56.084
Dist. restrs. and SS energy: 5.085 (S_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: 9
Temperature: 1.300000
Total energy: -759.175936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.175936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.729719 (E_RNA)
where:
Base-Base interactions energy: -511.096
where: short stacking energy: -205.046
Base-Backbone interact. energy: 0.233
local terms energy: -249.867000
where:
bonds (distance) C4'-P energy: -56.761
bonds (distance) P-C4' energy: -55.643
flat angles C4'-P-C4' energy: -57.994
flat angles P-C4'-P energy: -27.615
tors. eta vs tors. theta energy: -51.854
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -619.416361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.416361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.731988 (E_RNA)
where:
Base-Base interactions energy: -404.753
where: short stacking energy: -169.379
Base-Backbone interact. energy: -0.294
local terms energy: -220.684932
where:
bonds (distance) C4'-P energy: -47.715
bonds (distance) P-C4' energy: -51.431
flat angles C4'-P-C4' energy: -57.869
flat angles P-C4'-P energy: -26.197
tors. eta vs tors. theta energy: -37.472
Dist. restrs. and SS energy: 6.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -1028.356555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.356555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.248642 (E_RNA)
where:
Base-Base interactions energy: -708.092
where: short stacking energy: -299.093
Base-Backbone interact. energy: -0.830
local terms energy: -325.326895
where:
bonds (distance) C4'-P energy: -67.759
bonds (distance) P-C4' energy: -69.070
flat angles C4'-P-C4' energy: -74.939
flat angles P-C4'-P energy: -45.076
tors. eta vs tors. theta energy: -68.484
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: 2, replica: 1
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -938.157804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.157804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.299665 (E_RNA)
where:
Base-Base interactions energy: -622.987
where: short stacking energy: -289.322
Base-Backbone interact. energy: -0.418
local terms energy: -318.995866
where:
bonds (distance) C4'-P energy: -58.714
bonds (distance) P-C4' energy: -68.786
flat angles C4'-P-C4' energy: -73.123
flat angles P-C4'-P energy: -38.889
tors. eta vs tors. theta energy: -79.484
Dist. restrs. and SS energy: 4.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -888.885922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.885922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.502391 (E_RNA)
where:
Base-Base interactions energy: -582.314
where: short stacking energy: -271.175
Base-Backbone interact. energy: -1.420
local terms energy: -311.768529
where:
bonds (distance) C4'-P energy: -62.689
bonds (distance) P-C4' energy: -59.627
flat angles C4'-P-C4' energy: -65.157
flat angles P-C4'-P energy: -54.489
tors. eta vs tors. theta energy: -69.807
Dist. restrs. and SS energy: 6.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -821.312718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.312718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.290583 (E_RNA)
where:
Base-Base interactions energy: -544.648
where: short stacking energy: -249.542
Base-Backbone interact. energy: 1.548
local terms energy: -291.190953
where:
bonds (distance) C4'-P energy: -57.100
bonds (distance) P-C4' energy: -63.783
flat angles C4'-P-C4' energy: -59.447
flat angles P-C4'-P energy: -42.672
tors. eta vs tors. theta energy: -68.189
Dist. restrs. and SS energy: 12.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -812.896257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.896257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.383648 (E_RNA)
where:
Base-Base interactions energy: -556.042
where: short stacking energy: -236.847
Base-Backbone interact. energy: -1.541
local terms energy: -256.800181
where:
bonds (distance) C4'-P energy: -40.814
bonds (distance) P-C4' energy: -60.077
flat angles C4'-P-C4' energy: -61.611
flat angles P-C4'-P energy: -38.331
tors. eta vs tors. theta energy: -55.968
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: 6, replica: 9
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -814.323648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.323648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.616878 (E_RNA)
where:
Base-Base interactions energy: -559.829
where: short stacking energy: -247.319
Base-Backbone interact. energy: -0.549
local terms energy: -263.238747
where:
bonds (distance) C4'-P energy: -51.082
bonds (distance) P-C4' energy: -62.583
flat angles C4'-P-C4' energy: -59.254
flat angles P-C4'-P energy: -35.381
tors. eta vs tors. theta energy: -54.939
Dist. restrs. and SS energy: 9.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -861.127266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.127266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.708575 (E_RNA)
where:
Base-Base interactions energy: -560.510
where: short stacking energy: -258.770
Base-Backbone interact. energy: 5.785
local terms energy: -306.983486
where:
bonds (distance) C4'-P energy: -56.040
bonds (distance) P-C4' energy: -58.216
flat angles C4'-P-C4' energy: -73.808
flat angles P-C4'-P energy: -50.877
tors. eta vs tors. theta energy: -68.043
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -722.040804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.040804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.079134 (E_RNA)
where:
Base-Base interactions energy: -477.487
where: short stacking energy: -203.743
Base-Backbone interact. energy: 0.231
local terms energy: -251.823322
where:
bonds (distance) C4'-P energy: -63.095
bonds (distance) P-C4' energy: -56.203
flat angles C4'-P-C4' energy: -51.205
flat angles P-C4'-P energy: -41.158
tors. eta vs tors. theta energy: -40.162
Dist. restrs. and SS energy: 7.038 (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: 8
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -779.990698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.990698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.233197 (E_RNA)
where:
Base-Base interactions energy: -545.168
where: short stacking energy: -236.043
Base-Backbone interact. energy: -0.196
local terms energy: -238.959183
where:
bonds (distance) C4'-P energy: -51.684
bonds (distance) P-C4' energy: -34.654
flat angles C4'-P-C4' energy: -60.675
flat angles P-C4'-P energy: -26.243
tors. eta vs tors. theta energy: -65.704
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.090 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -681.001358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.001358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.836661 (E_RNA)
where:
Base-Base interactions energy: -445.428
where: short stacking energy: -176.514
Base-Backbone interact. energy: -1.144
local terms energy: -241.264540
where:
bonds (distance) C4'-P energy: -67.112
bonds (distance) P-C4' energy: -49.531
flat angles C4'-P-C4' energy: -45.524
flat angles P-C4'-P energy: -35.717
tors. eta vs tors. theta energy: -43.381
Dist. restrs. and SS energy: 6.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -1051.579963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.579963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.348970 (E_RNA)
where:
Base-Base interactions energy: -718.601
where: short stacking energy: -317.161
Base-Backbone interact. energy: -1.508
local terms energy: -340.240132
where:
bonds (distance) C4'-P energy: -52.614
bonds (distance) P-C4' energy: -73.263
flat angles C4'-P-C4' energy: -79.907
flat angles P-C4'-P energy: -49.950
tors. eta vs tors. theta energy: -84.507
Dist. restrs. and SS energy: 8.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -922.207443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.207443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.116862 (E_RNA)
where:
Base-Base interactions energy: -626.486
where: short stacking energy: -296.738
Base-Backbone interact. energy: -0.673
local terms energy: -297.958500
where:
bonds (distance) C4'-P energy: -55.133
bonds (distance) P-C4' energy: -75.002
flat angles C4'-P-C4' energy: -62.169
flat angles P-C4'-P energy: -40.623
tors. eta vs tors. theta energy: -65.032
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: 3, replica: 1
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -900.400965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.400965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.591620 (E_RNA)
where:
Base-Base interactions energy: -589.590
where: short stacking energy: -278.903
Base-Backbone interact. energy: -1.025
local terms energy: -310.976914
where:
bonds (distance) C4'-P energy: -67.357
bonds (distance) P-C4' energy: -67.724
flat angles C4'-P-C4' energy: -71.923
flat angles P-C4'-P energy: -32.921
tors. eta vs tors. theta energy: -71.051
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: 2
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -837.427041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.427041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.887868 (E_RNA)
where:
Base-Base interactions energy: -581.402
where: short stacking energy: -247.263
Base-Backbone interact. energy: -2.612
local terms energy: -268.248943
where:
bonds (distance) C4'-P energy: -60.148
bonds (distance) P-C4' energy: -59.584
flat angles C4'-P-C4' energy: -57.647
flat angles P-C4'-P energy: -36.452
tors. eta vs tors. theta energy: -54.418
Dist. restrs. and SS energy: 14.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -801.715283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.715283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.168552 (E_RNA)
where:
Base-Base interactions energy: -518.088
where: short stacking energy: -218.636
Base-Backbone interact. energy: -0.159
local terms energy: -286.921878
where:
bonds (distance) C4'-P energy: -62.385
bonds (distance) P-C4' energy: -72.494
flat angles C4'-P-C4' energy: -65.119
flat angles P-C4'-P energy: -32.117
tors. eta vs tors. theta energy: -54.807
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: 6, replica: 7
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -836.324856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.324856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.065038 (E_RNA)
where:
Base-Base interactions energy: -548.841
where: short stacking energy: -246.731
Base-Backbone interact. energy: -0.720
local terms energy: -287.504756
where:
bonds (distance) C4'-P energy: -63.526
bonds (distance) P-C4' energy: -62.024
flat angles C4'-P-C4' energy: -69.382
flat angles P-C4'-P energy: -43.561
tors. eta vs tors. theta energy: -49.011
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: 7, replica: 9
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -776.066895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.066895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.722589 (E_RNA)
where:
Base-Base interactions energy: -527.606
where: short stacking energy: -221.651
Base-Backbone interact. energy: -1.620
local terms energy: -262.496371
where:
bonds (distance) C4'-P energy: -53.956
bonds (distance) P-C4' energy: -56.655
flat angles C4'-P-C4' energy: -66.269
flat angles P-C4'-P energy: -31.929
tors. eta vs tors. theta energy: -53.688
Dist. restrs. and SS energy: 15.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -779.176870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.176870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.761191 (E_RNA)
where:
Base-Base interactions energy: -520.734
where: short stacking energy: -234.742
Base-Backbone interact. energy: 0.005
local terms energy: -260.194052
where:
bonds (distance) C4'-P energy: -46.952
bonds (distance) P-C4' energy: -60.907
flat angles C4'-P-C4' energy: -52.548
flat angles P-C4'-P energy: -46.489
tors. eta vs tors. theta energy: -53.298
Dist. restrs. and SS energy: 1.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -701.582588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.582588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.383979 (E_RNA)
where:
Base-Base interactions energy: -460.412
where: short stacking energy: -205.648
Base-Backbone interact. energy: -1.821
local terms energy: -248.150698
where:
bonds (distance) C4'-P energy: -51.837
bonds (distance) P-C4' energy: -61.248
flat angles C4'-P-C4' energy: -65.857
flat angles P-C4'-P energy: -24.511
tors. eta vs tors. theta energy: -44.698
Dist. restrs. and SS energy: 8.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -695.327016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.327016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.423062 (E_RNA)
where:
Base-Base interactions energy: -482.242
where: short stacking energy: -207.053
Base-Backbone interact. energy: -1.172
local terms energy: -219.008553
where:
bonds (distance) C4'-P energy: -49.366
bonds (distance) P-C4' energy: -40.937
flat angles C4'-P-C4' energy: -59.455
flat angles P-C4'-P energy: -36.423
tors. eta vs tors. theta energy: -32.828
Dist. restrs. and SS energy: 7.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -1097.807741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.807741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.613099 (E_RNA)
where:
Base-Base interactions energy: -765.742
where: short stacking energy: -340.594
Base-Backbone interact. energy: -0.458
local terms energy: -338.412637
where:
bonds (distance) C4'-P energy: -72.264
bonds (distance) P-C4' energy: -63.950
flat angles C4'-P-C4' energy: -69.957
flat angles P-C4'-P energy: -46.282
tors. eta vs tors. theta energy: -85.959
Dist. restrs. and SS energy: 6.805 (S_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: 12
Temperature: 0.950000
Total energy: -938.268971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.268971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.367700 (E_RNA)
where:
Base-Base interactions energy: -612.411
where: short stacking energy: -292.325
Base-Backbone interact. energy: -1.351
local terms energy: -329.605272
where:
bonds (distance) C4'-P energy: -69.486
bonds (distance) P-C4' energy: -71.639
flat angles C4'-P-C4' energy: -65.099
flat angles P-C4'-P energy: -47.754
tors. eta vs tors. theta energy: -75.627
Dist. restrs. and SS energy: 5.099 (S_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: 12
Temperature: 1.000000
Total energy: -892.342057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.342057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.843524 (E_RNA)
where:
Base-Base interactions energy: -608.564
where: short stacking energy: -279.203
Base-Backbone interact. energy: -2.985
local terms energy: -293.295096
where:
bonds (distance) C4'-P energy: -66.769
bonds (distance) P-C4' energy: -57.733
flat angles C4'-P-C4' energy: -60.563
flat angles P-C4'-P energy: -39.011
tors. eta vs tors. theta energy: -69.218
Dist. restrs. and SS energy: 12.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -828.583601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.583601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.366905 (E_RNA)
where:
Base-Base interactions energy: -535.337
where: short stacking energy: -235.558
Base-Backbone interact. energy: -0.646
local terms energy: -296.384548
where:
bonds (distance) C4'-P energy: -63.052
bonds (distance) P-C4' energy: -65.919
flat angles C4'-P-C4' energy: -65.201
flat angles P-C4'-P energy: -37.544
tors. eta vs tors. theta energy: -64.668
Dist. restrs. and SS energy: 3.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -904.084240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.084240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.743465 (E_RNA)
where:
Base-Base interactions energy: -585.955
where: short stacking energy: -276.190
Base-Backbone interact. energy: 0.347
local terms energy: -319.135627
where:
bonds (distance) C4'-P energy: -72.077
bonds (distance) P-C4' energy: -58.440
flat angles C4'-P-C4' energy: -68.558
flat angles P-C4'-P energy: -43.595
tors. eta vs tors. theta energy: -76.465
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -770.348323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.348323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.448363 (E_RNA)
where:
Base-Base interactions energy: -516.897
where: short stacking energy: -230.930
Base-Backbone interact. energy: -0.429
local terms energy: -255.121785
where:
bonds (distance) C4'-P energy: -54.561
bonds (distance) P-C4' energy: -70.395
flat angles C4'-P-C4' energy: -60.284
flat angles P-C4'-P energy: -24.076
tors. eta vs tors. theta energy: -45.806
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: 7, replica: 8
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -825.066646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.066646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.456325 (E_RNA)
where:
Base-Base interactions energy: -551.890
where: short stacking energy: -236.388
Base-Backbone interact. energy: -0.006
local terms energy: -273.561089
where:
bonds (distance) C4'-P energy: -48.889
bonds (distance) P-C4' energy: -57.597
flat angles C4'-P-C4' energy: -59.518
flat angles P-C4'-P energy: -52.951
tors. eta vs tors. theta energy: -54.605
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -729.404166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.404166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.579025 (E_RNA)
where:
Base-Base interactions energy: -461.357
where: short stacking energy: -202.797
Base-Backbone interact. energy: 1.169
local terms energy: -272.390738
where:
bonds (distance) C4'-P energy: -59.563
bonds (distance) P-C4' energy: -60.003
flat angles C4'-P-C4' energy: -66.937
flat angles P-C4'-P energy: -41.153
tors. eta vs tors. theta energy: -44.735
Dist. restrs. and SS energy: 3.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -730.647604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.647604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.578104 (E_RNA)
where:
Base-Base interactions energy: -469.382
where: short stacking energy: -206.408
Base-Backbone interact. energy: -0.369
local terms energy: -266.827062
where:
bonds (distance) C4'-P energy: -57.805
bonds (distance) P-C4' energy: -59.139
flat angles C4'-P-C4' energy: -61.916
flat angles P-C4'-P energy: -42.725
tors. eta vs tors. theta energy: -45.243
Dist. restrs. and SS energy: 5.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -690.781044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.781044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.685116 (E_RNA)
where:
Base-Base interactions energy: -470.131
where: short stacking energy: -221.587
Base-Backbone interact. energy: 1.080
local terms energy: -230.633864
where:
bonds (distance) C4'-P energy: -48.180
bonds (distance) P-C4' energy: -41.509
flat angles C4'-P-C4' energy: -49.147
flat angles P-C4'-P energy: -43.586
tors. eta vs tors. theta energy: -48.212
Dist. restrs. and SS energy: 8.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -1063.697722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.697722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.083011 (E_RNA)
where:
Base-Base interactions energy: -731.149
where: short stacking energy: -322.737
Base-Backbone interact. energy: -2.997
local terms energy: -335.936536
where:
bonds (distance) C4'-P energy: -68.152
bonds (distance) P-C4' energy: -69.242
flat angles C4'-P-C4' energy: -65.299
flat angles P-C4'-P energy: -46.513
tors. eta vs tors. theta energy: -86.730
Dist. restrs. and SS energy: 6.385 (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: 2
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -943.301235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.301235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.106400 (E_RNA)
where:
Base-Base interactions energy: -642.072
where: short stacking energy: -289.163
Base-Backbone interact. energy: 1.395
local terms energy: -320.429087
where:
bonds (distance) C4'-P energy: -66.902
bonds (distance) P-C4' energy: -67.352
flat angles C4'-P-C4' energy: -67.798
flat angles P-C4'-P energy: -40.020
tors. eta vs tors. theta energy: -78.358
Dist. restrs. and SS energy: 17.805 (S_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: 13
Temperature: 1.000000
Total energy: -934.838007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.838007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.397405 (E_RNA)
where:
Base-Base interactions energy: -634.922
where: short stacking energy: -277.402
Base-Backbone interact. energy: 0.215
local terms energy: -309.689843
where:
bonds (distance) C4'-P energy: -65.384
bonds (distance) P-C4' energy: -69.011
flat angles C4'-P-C4' energy: -65.385
flat angles P-C4'-P energy: -41.699
tors. eta vs tors. theta energy: -68.211
Dist. restrs. and SS energy: 9.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -926.976381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.976381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.297918 (E_RNA)
where:
Base-Base interactions energy: -602.990
where: short stacking energy: -282.318
Base-Backbone interact. energy: -0.571
local terms energy: -323.736446
where:
bonds (distance) C4'-P energy: -59.254
bonds (distance) P-C4' energy: -68.348
flat angles C4'-P-C4' energy: -66.915
flat angles P-C4'-P energy: -51.236
tors. eta vs tors. theta energy: -77.985
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -774.617259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.617259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.924646 (E_RNA)
where:
Base-Base interactions energy: -513.210
where: short stacking energy: -229.908
Base-Backbone interact. energy: 2.152
local terms energy: -270.866625
where:
bonds (distance) C4'-P energy: -62.456
bonds (distance) P-C4' energy: -67.165
flat angles C4'-P-C4' energy: -60.512
flat angles P-C4'-P energy: -35.964
tors. eta vs tors. theta energy: -44.770
Dist. restrs. and SS energy: 7.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -860.965095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.965095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.489800 (E_RNA)
where:
Base-Base interactions energy: -596.666
where: short stacking energy: -260.522
Base-Backbone interact. energy: -0.766
local terms energy: -264.058048
where:
bonds (distance) C4'-P energy: -44.917
bonds (distance) P-C4' energy: -58.528
flat angles C4'-P-C4' energy: -66.229
flat angles P-C4'-P energy: -33.114
tors. eta vs tors. theta energy: -61.270
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -747.788705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.788705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.277287 (E_RNA)
where:
Base-Base interactions energy: -493.672
where: short stacking energy: -207.985
Base-Backbone interact. energy: -1.142
local terms energy: -255.463192
where:
bonds (distance) C4'-P energy: -57.602
bonds (distance) P-C4' energy: -58.750
flat angles C4'-P-C4' energy: -58.001
flat angles P-C4'-P energy: -31.075
tors. eta vs tors. theta energy: -50.035
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: 4
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -767.459834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.459834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.487754 (E_RNA)
where:
Base-Base interactions energy: -503.977
where: short stacking energy: -226.541
Base-Backbone interact. energy: -1.152
local terms energy: -263.653148
where:
bonds (distance) C4'-P energy: -58.652
bonds (distance) P-C4' energy: -61.343
flat angles C4'-P-C4' energy: -62.078
flat angles P-C4'-P energy: -36.253
tors. eta vs tors. theta energy: -45.327
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -700.876355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.876355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.401484 (E_RNA)
where:
Base-Base interactions energy: -468.851
where: short stacking energy: -204.794
Base-Backbone interact. energy: -1.071
local terms energy: -235.479495
where:
bonds (distance) C4'-P energy: -57.013
bonds (distance) P-C4' energy: -48.926
flat angles C4'-P-C4' energy: -50.348
flat angles P-C4'-P energy: -36.938
tors. eta vs tors. theta energy: -42.255
Dist. restrs. and SS energy: 4.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -678.204849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.204849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.509631 (E_RNA)
where:
Base-Base interactions energy: -447.444
where: short stacking energy: -192.876
Base-Backbone interact. energy: -0.478
local terms energy: -238.586833
where:
bonds (distance) C4'-P energy: -41.955
bonds (distance) P-C4' energy: -60.765
flat angles C4'-P-C4' energy: -59.900
flat angles P-C4'-P energy: -39.667
tors. eta vs tors. theta energy: -36.300
Dist. restrs. and SS energy: 8.305 (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: 5
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -1069.442610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.442610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.441664 (E_RNA)
where:
Base-Base interactions energy: -731.932
where: short stacking energy: -289.189
Base-Backbone interact. energy: -1.926
local terms energy: -342.583261
where:
bonds (distance) C4'-P energy: -69.449
bonds (distance) P-C4' energy: -67.343
flat angles C4'-P-C4' energy: -73.350
flat angles P-C4'-P energy: -50.550
tors. eta vs tors. theta energy: -81.891
Dist. restrs. and SS energy: 6.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -944.415015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.415015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.676719 (E_RNA)
where:
Base-Base interactions energy: -648.487
where: short stacking energy: -282.691
Base-Backbone interact. energy: -0.608
local terms energy: -311.581366
where:
bonds (distance) C4'-P energy: -55.677
bonds (distance) P-C4' energy: -75.379
flat angles C4'-P-C4' energy: -71.482
flat angles P-C4'-P energy: -39.208
tors. eta vs tors. theta energy: -69.835
Dist. restrs. and SS energy: 16.262 (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: 6
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -974.718538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.718538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.920410 (E_RNA)
where:
Base-Base interactions energy: -643.980
where: short stacking energy: -295.261
Base-Backbone interact. energy: -1.432
local terms energy: -340.509167
where:
bonds (distance) C4'-P energy: -65.568
bonds (distance) P-C4' energy: -65.570
flat angles C4'-P-C4' energy: -76.399
flat angles P-C4'-P energy: -45.634
tors. eta vs tors. theta energy: -87.338
Dist. restrs. and SS energy: 11.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -903.097657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.097657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.292211 (E_RNA)
where:
Base-Base interactions energy: -607.774
where: short stacking energy: -291.866
Base-Backbone interact. energy: -0.042
local terms energy: -295.476533
where:
bonds (distance) C4'-P energy: -51.347
bonds (distance) P-C4' energy: -52.818
flat angles C4'-P-C4' energy: -69.195
flat angles P-C4'-P energy: -51.526
tors. eta vs tors. theta energy: -70.591
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -882.964268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.964268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.636282 (E_RNA)
where:
Base-Base interactions energy: -598.357
where: short stacking energy: -260.078
Base-Backbone interact. energy: -1.437
local terms energy: -284.486553
where:
bonds (distance) C4'-P energy: -60.396
bonds (distance) P-C4' energy: -65.163
flat angles C4'-P-C4' energy: -60.630
flat angles P-C4'-P energy: -45.915
tors. eta vs tors. theta energy: -52.382
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -785.097501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.097501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.428784 (E_RNA)
where:
Base-Base interactions energy: -513.011
where: short stacking energy: -239.322
Base-Backbone interact. energy: 0.000
local terms energy: -282.418215
where:
bonds (distance) C4'-P energy: -47.278
bonds (distance) P-C4' energy: -71.918
flat angles C4'-P-C4' energy: -58.591
flat angles P-C4'-P energy: -47.848
tors. eta vs tors. theta energy: -56.782
Dist. restrs. and SS energy: 10.331 (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: 14
Temperature: 1.200000
Total energy: -787.597730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.597730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.673014 (E_RNA)
where:
Base-Base interactions energy: -532.801
where: short stacking energy: -236.226
Base-Backbone interact. energy: 0.193
local terms energy: -256.065101
where:
bonds (distance) C4'-P energy: -52.848
bonds (distance) P-C4' energy: -58.434
flat angles C4'-P-C4' energy: -56.953
flat angles P-C4'-P energy: -43.612
tors. eta vs tors. theta energy: -44.219
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -714.751995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.751995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.066656 (E_RNA)
where:
Base-Base interactions energy: -477.314
where: short stacking energy: -211.738
Base-Backbone interact. energy: 1.015
local terms energy: -241.767313
where:
bonds (distance) C4'-P energy: -56.724
bonds (distance) P-C4' energy: -56.680
flat angles C4'-P-C4' energy: -59.986
flat angles P-C4'-P energy: -29.646
tors. eta vs tors. theta energy: -38.732
Dist. restrs. and SS energy: 3.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -689.033102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.033102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.388089 (E_RNA)
where:
Base-Base interactions energy: -433.518
where: short stacking energy: -181.727
Base-Backbone interact. energy: -1.483
local terms energy: -262.387106
where:
bonds (distance) C4'-P energy: -62.823
bonds (distance) P-C4' energy: -53.758
flat angles C4'-P-C4' energy: -59.890
flat angles P-C4'-P energy: -40.213
tors. eta vs tors. theta energy: -45.703
Dist. restrs. and SS energy: 8.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -675.396163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.396163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.861774 (E_RNA)
where:
Base-Base interactions energy: -434.721
where: short stacking energy: -180.375
Base-Backbone interact. energy: 0.277
local terms energy: -242.417928
where:
bonds (distance) C4'-P energy: -63.820
bonds (distance) P-C4' energy: -56.169
flat angles C4'-P-C4' energy: -52.442
flat angles P-C4'-P energy: -36.099
tors. eta vs tors. theta energy: -33.889
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: 1, replica: 5
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -1056.052401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.052401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.879950 (E_RNA)
where:
Base-Base interactions energy: -728.475
where: short stacking energy: -311.860
Base-Backbone interact. energy: -1.849
local terms energy: -332.555959
where:
bonds (distance) C4'-P energy: -64.568
bonds (distance) P-C4' energy: -67.031
flat angles C4'-P-C4' energy: -80.834
flat angles P-C4'-P energy: -40.370
tors. eta vs tors. theta energy: -79.753
Dist. restrs. and SS energy: 6.828 (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: 2
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -987.957568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.957568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.147307 (E_RNA)
where:
Base-Base interactions energy: -689.422
where: short stacking energy: -302.084
Base-Backbone interact. energy: 0.401
local terms energy: -317.126134
where:
bonds (distance) C4'-P energy: -59.955
bonds (distance) P-C4' energy: -69.827
flat angles C4'-P-C4' energy: -69.701
flat angles P-C4'-P energy: -46.982
tors. eta vs tors. theta energy: -70.661
Dist. restrs. and SS energy: 18.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -948.109526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.109526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.487342 (E_RNA)
where:
Base-Base interactions energy: -632.803
where: short stacking energy: -281.859
Base-Backbone interact. energy: -0.518
local terms energy: -328.166351
where:
bonds (distance) C4'-P energy: -69.112
bonds (distance) P-C4' energy: -64.840
flat angles C4'-P-C4' energy: -73.987
flat angles P-C4'-P energy: -47.665
tors. eta vs tors. theta energy: -72.562
Dist. restrs. and SS energy: 13.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -897.618606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.618606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.661469 (E_RNA)
where:
Base-Base interactions energy: -612.860
where: short stacking energy: -259.444
Base-Backbone interact. energy: 0.344
local terms energy: -285.145981
where:
bonds (distance) C4'-P energy: -68.536
bonds (distance) P-C4' energy: -64.030
flat angles C4'-P-C4' energy: -66.457
flat angles P-C4'-P energy: -36.154
tors. eta vs tors. theta energy: -49.969
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -891.257079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.257079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.733155 (E_RNA)
where:
Base-Base interactions energy: -588.764
where: short stacking energy: -275.199
Base-Backbone interact. energy: -0.716
local terms energy: -302.747944
where:
bonds (distance) C4'-P energy: -58.697
bonds (distance) P-C4' energy: -59.295
flat angles C4'-P-C4' energy: -61.990
flat angles P-C4'-P energy: -45.839
tors. eta vs tors. theta energy: -76.927
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -833.283948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.283948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.159055 (E_RNA)
where:
Base-Base interactions energy: -528.551
where: short stacking energy: -234.979
Base-Backbone interact. energy: 0.068
local terms energy: -306.675680
where:
bonds (distance) C4'-P energy: -59.977
bonds (distance) P-C4' energy: -67.117
flat angles C4'-P-C4' energy: -69.453
flat angles P-C4'-P energy: -49.811
tors. eta vs tors. theta energy: -60.317
Dist. restrs. and SS energy: 1.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -774.375205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.375205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.953358 (E_RNA)
where:
Base-Base interactions energy: -520.956
where: short stacking energy: -234.423
Base-Backbone interact. energy: 1.251
local terms energy: -261.248703
where:
bonds (distance) C4'-P energy: -62.335
bonds (distance) P-C4' energy: -60.556
flat angles C4'-P-C4' energy: -57.080
flat angles P-C4'-P energy: -28.854
tors. eta vs tors. theta energy: -52.424
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: 8, replica: 3
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -746.070702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.070702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.313025 (E_RNA)
where:
Base-Base interactions energy: -466.432
where: short stacking energy: -198.782
Base-Backbone interact. energy: -1.001
local terms energy: -283.880265
where:
bonds (distance) C4'-P energy: -71.193
bonds (distance) P-C4' energy: -68.511
flat angles C4'-P-C4' energy: -67.188
flat angles P-C4'-P energy: -34.741
tors. eta vs tors. theta energy: -42.247
Dist. restrs. and SS energy: 5.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -695.617911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.617911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.841240 (E_RNA)
where:
Base-Base interactions energy: -458.862
where: short stacking energy: -193.966
Base-Backbone interact. energy: 2.228
local terms energy: -244.207772
where:
bonds (distance) C4'-P energy: -50.977
bonds (distance) P-C4' energy: -66.087
flat angles C4'-P-C4' energy: -57.307
flat angles P-C4'-P energy: -29.962
tors. eta vs tors. theta energy: -39.875
Dist. restrs. and SS energy: 5.223 (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: 9
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -665.860255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.860255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.694174 (E_RNA)
where:
Base-Base interactions energy: -432.001
where: short stacking energy: -162.636
Base-Backbone interact. energy: -0.031
local terms energy: -236.662104
where:
bonds (distance) C4'-P energy: -50.092
bonds (distance) P-C4' energy: -57.577
flat angles C4'-P-C4' energy: -62.424
flat angles P-C4'-P energy: -28.327
tors. eta vs tors. theta energy: -38.243
Dist. restrs. and SS energy: 2.834 (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: 16
Temperature: 0.900000
Total energy: -1047.514911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.514911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.569295 (E_RNA)
where:
Base-Base interactions energy: -699.870
where: short stacking energy: -318.607
Base-Backbone interact. energy: -1.427
local terms energy: -352.272998
where:
bonds (distance) C4'-P energy: -61.349
bonds (distance) P-C4' energy: -77.002
flat angles C4'-P-C4' energy: -78.204
flat angles P-C4'-P energy: -46.795
tors. eta vs tors. theta energy: -88.922
Dist. restrs. and SS energy: 6.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -969.804175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.804175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.111184 (E_RNA)
where:
Base-Base interactions energy: -657.139
where: short stacking energy: -303.555
Base-Backbone interact. energy: -0.774
local terms energy: -327.198213
where:
bonds (distance) C4'-P energy: -61.851
bonds (distance) P-C4' energy: -68.406
flat angles C4'-P-C4' energy: -70.591
flat angles P-C4'-P energy: -44.812
tors. eta vs tors. theta energy: -81.538
Dist. restrs. and SS energy: 15.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -970.211434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.211434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.773715 (E_RNA)
where:
Base-Base interactions energy: -639.606
where: short stacking energy: -305.444
Base-Backbone interact. energy: -0.369
local terms energy: -330.798878
where:
bonds (distance) C4'-P energy: -67.104
bonds (distance) P-C4' energy: -66.164
flat angles C4'-P-C4' energy: -73.571
flat angles P-C4'-P energy: -46.110
tors. eta vs tors. theta energy: -77.850
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -924.004549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.004549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.540977 (E_RNA)
where:
Base-Base interactions energy: -628.859
where: short stacking energy: -286.622
Base-Backbone interact. energy: -0.490
local terms energy: -304.191947
where:
bonds (distance) C4'-P energy: -56.034
bonds (distance) P-C4' energy: -58.294
flat angles C4'-P-C4' energy: -70.498
flat angles P-C4'-P energy: -49.117
tors. eta vs tors. theta energy: -70.248
Dist. restrs. and SS energy: 9.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -869.626092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.626092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.146667 (E_RNA)
where:
Base-Base interactions energy: -588.538
where: short stacking energy: -268.038
Base-Backbone interact. energy: -0.595
local terms energy: -281.013850
where:
bonds (distance) C4'-P energy: -67.525
bonds (distance) P-C4' energy: -53.195
flat angles C4'-P-C4' energy: -49.117
flat angles P-C4'-P energy: -42.273
tors. eta vs tors. theta energy: -68.905
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -859.677110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.677110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.998951 (E_RNA)
where:
Base-Base interactions energy: -581.919
where: short stacking energy: -264.807
Base-Backbone interact. energy: -0.286
local terms energy: -277.794326
where:
bonds (distance) C4'-P energy: -55.819
bonds (distance) P-C4' energy: -57.243
flat angles C4'-P-C4' energy: -56.136
flat angles P-C4'-P energy: -49.599
tors. eta vs tors. theta energy: -58.997
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -774.475815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.475815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.869899 (E_RNA)
where:
Base-Base interactions energy: -501.423
where: short stacking energy: -225.687
Base-Backbone interact. energy: -0.636
local terms energy: -273.810920
where:
bonds (distance) C4'-P energy: -62.572
bonds (distance) P-C4' energy: -59.142
flat angles C4'-P-C4' energy: -56.858
flat angles P-C4'-P energy: -42.335
tors. eta vs tors. theta energy: -52.904
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -730.478720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.478720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.470823 (E_RNA)
where:
Base-Base interactions energy: -484.488
where: short stacking energy: -193.574
Base-Backbone interact. energy: -1.425
local terms energy: -246.557697
where:
bonds (distance) C4'-P energy: -55.974
bonds (distance) P-C4' energy: -56.244
flat angles C4'-P-C4' energy: -59.726
flat angles P-C4'-P energy: -34.930
tors. eta vs tors. theta energy: -39.683
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: 9, replica: 10
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -708.339286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.339286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.149061 (E_RNA)
where:
Base-Base interactions energy: -484.795
where: short stacking energy: -200.603
Base-Backbone interact. energy: -0.288
local terms energy: -232.066071
where:
bonds (distance) C4'-P energy: -47.534
bonds (distance) P-C4' energy: -47.276
flat angles C4'-P-C4' energy: -54.378
flat angles P-C4'-P energy: -40.661
tors. eta vs tors. theta energy: -42.217
Dist. restrs. and SS energy: 8.810 (S_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: 16
Temperature: 1.350000
Total energy: -663.401989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.401989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.809857 (E_RNA)
where:
Base-Base interactions energy: -456.414
where: short stacking energy: -186.035
Base-Backbone interact. energy: 0.082
local terms energy: -212.478797
where:
bonds (distance) C4'-P energy: -37.738
bonds (distance) P-C4' energy: -62.749
flat angles C4'-P-C4' energy: -48.888
flat angles P-C4'-P energy: -26.173
tors. eta vs tors. theta energy: -36.931
Dist. restrs. and SS energy: 5.408 (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: 5
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -1043.964335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.964335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.895102 (E_RNA)
where:
Base-Base interactions energy: -713.296
where: short stacking energy: -305.956
Base-Backbone interact. energy: -0.106
local terms energy: -336.492742
where:
bonds (distance) C4'-P energy: -62.528
bonds (distance) P-C4' energy: -69.691
flat angles C4'-P-C4' energy: -67.266
flat angles P-C4'-P energy: -54.703
tors. eta vs tors. theta energy: -82.306
Dist. restrs. and SS energy: 5.931 (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: 2
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -995.280049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.280049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.998545 (E_RNA)
where:
Base-Base interactions energy: -671.964
where: short stacking energy: -312.026
Base-Backbone interact. energy: -1.408
local terms energy: -336.626908
where:
bonds (distance) C4'-P energy: -66.871
bonds (distance) P-C4' energy: -71.673
flat angles C4'-P-C4' energy: -68.984
flat angles P-C4'-P energy: -48.246
tors. eta vs tors. theta energy: -80.853
Dist. restrs. and SS energy: 14.718 (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: 7
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -979.897223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.897223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.151200 (E_RNA)
where:
Base-Base interactions energy: -629.106
where: short stacking energy: -298.825
Base-Backbone interact. energy: -1.231
local terms energy: -349.813905
where:
bonds (distance) C4'-P energy: -68.074
bonds (distance) P-C4' energy: -74.735
flat angles C4'-P-C4' energy: -71.969
flat angles P-C4'-P energy: -45.390
tors. eta vs tors. theta energy: -89.645
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -928.560644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.560644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.775811 (E_RNA)
where:
Base-Base interactions energy: -609.415
where: short stacking energy: -276.205
Base-Backbone interact. energy: -1.329
local terms energy: -319.280674
where:
bonds (distance) C4'-P energy: -65.817
bonds (distance) P-C4' energy: -62.323
flat angles C4'-P-C4' energy: -75.967
flat angles P-C4'-P energy: -43.217
tors. eta vs tors. theta energy: -71.957
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -859.723872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.723872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.825770 (E_RNA)
where:
Base-Base interactions energy: -584.904
where: short stacking energy: -252.049
Base-Backbone interact. energy: -0.438
local terms energy: -285.484190
where:
bonds (distance) C4'-P energy: -59.301
bonds (distance) P-C4' energy: -61.995
flat angles C4'-P-C4' energy: -59.992
flat angles P-C4'-P energy: -38.082
tors. eta vs tors. theta energy: -66.114
Dist. restrs. and SS energy: 11.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -832.259172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.259172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.909871 (E_RNA)
where:
Base-Base interactions energy: -553.061
where: short stacking energy: -247.154
Base-Backbone interact. energy: -2.007
local terms energy: -277.842167
where:
bonds (distance) C4'-P energy: -66.276
bonds (distance) P-C4' energy: -60.064
flat angles C4'-P-C4' energy: -59.873
flat angles P-C4'-P energy: -38.276
tors. eta vs tors. theta energy: -53.353
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -750.538375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.538375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.695811 (E_RNA)
where:
Base-Base interactions energy: -498.148
where: short stacking energy: -222.731
Base-Backbone interact. energy: -0.449
local terms energy: -257.099263
where:
bonds (distance) C4'-P energy: -50.389
bonds (distance) P-C4' energy: -52.894
flat angles C4'-P-C4' energy: -54.907
flat angles P-C4'-P energy: -39.410
tors. eta vs tors. theta energy: -59.499
Dist. restrs. and SS energy: 5.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -717.347215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.347215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.964570 (E_RNA)
where:
Base-Base interactions energy: -464.257
where: short stacking energy: -197.015
Base-Backbone interact. energy: 0.093
local terms energy: -255.800745
where:
bonds (distance) C4'-P energy: -61.512
bonds (distance) P-C4' energy: -68.974
flat angles C4'-P-C4' energy: -47.718
flat angles P-C4'-P energy: -41.171
tors. eta vs tors. theta energy: -36.426
Dist. restrs. and SS energy: 2.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -684.892549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.892549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.375249 (E_RNA)
where:
Base-Base interactions energy: -452.745
where: short stacking energy: -185.734
Base-Backbone interact. energy: -1.523
local terms energy: -233.107284
where:
bonds (distance) C4'-P energy: -53.751
bonds (distance) P-C4' energy: -57.939
flat angles C4'-P-C4' energy: -56.724
flat angles P-C4'-P energy: -23.124
tors. eta vs tors. theta energy: -41.570
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: 10, replica: 9
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -693.076866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.076866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.759631 (E_RNA)
where:
Base-Base interactions energy: -440.565
where: short stacking energy: -180.083
Base-Backbone interact. energy: -0.781
local terms energy: -255.413450
where:
bonds (distance) C4'-P energy: -59.142
bonds (distance) P-C4' energy: -64.823
flat angles C4'-P-C4' energy: -56.998
flat angles P-C4'-P energy: -30.643
tors. eta vs tors. theta energy: -43.808
Dist. restrs. and SS energy: 3.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -1051.009900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.009900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.306750 (E_RNA)
where:
Base-Base interactions energy: -711.605
where: short stacking energy: -305.713
Base-Backbone interact. energy: -2.257
local terms energy: -343.444897
where:
bonds (distance) C4'-P energy: -62.930
bonds (distance) P-C4' energy: -74.762
flat angles C4'-P-C4' energy: -69.952
flat angles P-C4'-P energy: -52.293
tors. eta vs tors. theta energy: -83.508
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: 2, replica: 2
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -1021.361037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.361037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.619438 (E_RNA)
where:
Base-Base interactions energy: -694.973
where: short stacking energy: -322.821
Base-Backbone interact. energy: 0.032
local terms energy: -341.678801
where:
bonds (distance) C4'-P energy: -56.739
bonds (distance) P-C4' energy: -62.660
flat angles C4'-P-C4' energy: -79.568
flat angles P-C4'-P energy: -49.759
tors. eta vs tors. theta energy: -92.953
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: 7
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -983.490662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.490662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.773593 (E_RNA)
where:
Base-Base interactions energy: -632.227
where: short stacking energy: -311.651
Base-Backbone interact. energy: -0.623
local terms energy: -350.923718
where:
bonds (distance) C4'-P energy: -66.416
bonds (distance) P-C4' energy: -71.175
flat angles C4'-P-C4' energy: -74.825
flat angles P-C4'-P energy: -53.486
tors. eta vs tors. theta energy: -85.021
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -987.255568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.255568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.009867 (E_RNA)
where:
Base-Base interactions energy: -667.867
where: short stacking energy: -322.354
Base-Backbone interact. energy: -1.304
local terms energy: -319.194943
where:
bonds (distance) C4'-P energy: -54.540
bonds (distance) P-C4' energy: -64.237
flat angles C4'-P-C4' energy: -67.924
flat angles P-C4'-P energy: -44.942
tors. eta vs tors. theta energy: -87.552
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -872.431139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.431139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.221093 (E_RNA)
where:
Base-Base interactions energy: -590.267
where: short stacking energy: -270.190
Base-Backbone interact. energy: 1.457
local terms energy: -295.411391
where:
bonds (distance) C4'-P energy: -56.454
bonds (distance) P-C4' energy: -64.337
flat angles C4'-P-C4' energy: -63.641
flat angles P-C4'-P energy: -41.097
tors. eta vs tors. theta energy: -69.883
Dist. restrs. and SS energy: 11.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -852.590404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.590404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.993290 (E_RNA)
where:
Base-Base interactions energy: -579.162
where: short stacking energy: -246.719
Base-Backbone interact. energy: -0.913
local terms energy: -272.918788
where:
bonds (distance) C4'-P energy: -56.865
bonds (distance) P-C4' energy: -66.220
flat angles C4'-P-C4' energy: -63.688
flat angles P-C4'-P energy: -31.152
tors. eta vs tors. theta energy: -54.993
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -797.774686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.774686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.390273 (E_RNA)
where:
Base-Base interactions energy: -524.671
where: short stacking energy: -233.655
Base-Backbone interact. energy: -0.536
local terms energy: -276.183879
where:
bonds (distance) C4'-P energy: -56.473
bonds (distance) P-C4' energy: -58.474
flat angles C4'-P-C4' energy: -67.170
flat angles P-C4'-P energy: -33.540
tors. eta vs tors. theta energy: -60.526
Dist. restrs. and SS energy: 3.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -757.399661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.399661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.006432 (E_RNA)
where:
Base-Base interactions energy: -513.123
where: short stacking energy: -208.963
Base-Backbone interact. energy: -1.007
local terms energy: -248.875889
where:
bonds (distance) C4'-P energy: -48.507
bonds (distance) P-C4' energy: -57.308
flat angles C4'-P-C4' energy: -58.705
flat angles P-C4'-P energy: -37.131
tors. eta vs tors. theta energy: -47.226
Dist. restrs. and SS energy: 5.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -709.003358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.003358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.412768 (E_RNA)
where:
Base-Base interactions energy: -474.761
where: short stacking energy: -203.764
Base-Backbone interact. energy: -0.649
local terms energy: -235.003030
where:
bonds (distance) C4'-P energy: -41.432
bonds (distance) P-C4' energy: -52.069
flat angles C4'-P-C4' energy: -61.098
flat angles P-C4'-P energy: -32.731
tors. eta vs tors. theta energy: -47.672
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: 10, replica: 3
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -673.035260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.035260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.508657 (E_RNA)
where:
Base-Base interactions energy: -429.387
where: short stacking energy: -192.880
Base-Backbone interact. energy: -1.571
local terms energy: -244.550873
where:
bonds (distance) C4'-P energy: -55.067
bonds (distance) P-C4' energy: -56.081
flat angles C4'-P-C4' energy: -63.498
flat angles P-C4'-P energy: -31.000
tors. eta vs tors. theta energy: -38.904
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: 1, replica: 5
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -1045.028887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.028887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.877872 (E_RNA)
where:
Base-Base interactions energy: -732.609
where: short stacking energy: -307.282
Base-Backbone interact. energy: -1.427
local terms energy: -317.842667
where:
bonds (distance) C4'-P energy: -57.972
bonds (distance) P-C4' energy: -66.781
flat angles C4'-P-C4' energy: -77.267
flat angles P-C4'-P energy: -43.722
tors. eta vs tors. theta energy: -72.101
Dist. restrs. and SS energy: 6.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -1003.642537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.642537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.197189 (E_RNA)
where:
Base-Base interactions energy: -688.220
where: short stacking energy: -315.000
Base-Backbone interact. energy: 2.211
local terms energy: -333.188807
where:
bonds (distance) C4'-P energy: -73.119
bonds (distance) P-C4' energy: -66.751
flat angles C4'-P-C4' energy: -71.044
flat angles P-C4'-P energy: -38.981
tors. eta vs tors. theta energy: -83.294
Dist. restrs. and SS energy: 15.555 (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: 7
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -1010.269200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.269200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.058115 (E_RNA)
where:
Base-Base interactions energy: -671.862
where: short stacking energy: -339.583
Base-Backbone interact. energy: 0.143
local terms energy: -339.339242
where:
bonds (distance) C4'-P energy: -58.837
bonds (distance) P-C4' energy: -60.767
flat angles C4'-P-C4' energy: -69.478
flat angles P-C4'-P energy: -53.313
tors. eta vs tors. theta energy: -96.944
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -965.451592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.451592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.592824 (E_RNA)
where:
Base-Base interactions energy: -641.845
where: short stacking energy: -300.783
Base-Backbone interact. energy: 1.658
local terms energy: -326.405857
where:
bonds (distance) C4'-P energy: -63.320
bonds (distance) P-C4' energy: -71.225
flat angles C4'-P-C4' energy: -71.919
flat angles P-C4'-P energy: -43.115
tors. eta vs tors. theta energy: -76.826
Dist. restrs. and SS energy: 1.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -869.374217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.374217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.101375 (E_RNA)
where:
Base-Base interactions energy: -595.917
where: short stacking energy: -244.954
Base-Backbone interact. energy: -1.527
local terms energy: -281.657777
where:
bonds (distance) C4'-P energy: -64.863
bonds (distance) P-C4' energy: -53.504
flat angles C4'-P-C4' energy: -65.253
flat angles P-C4'-P energy: -44.809
tors. eta vs tors. theta energy: -53.230
Dist. restrs. and SS energy: 9.727 (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: 4
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -874.058590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.058590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.430044 (E_RNA)
where:
Base-Base interactions energy: -581.133
where: short stacking energy: -263.518
Base-Backbone interact. energy: -0.652
local terms energy: -292.645518
where:
bonds (distance) C4'-P energy: -58.631
bonds (distance) P-C4' energy: -51.895
flat angles C4'-P-C4' energy: -61.612
flat angles P-C4'-P energy: -53.608
tors. eta vs tors. theta energy: -66.900
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -756.085101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.085101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.120025 (E_RNA)
where:
Base-Base interactions energy: -526.474
where: short stacking energy: -213.473
Base-Backbone interact. energy: 5.240
local terms energy: -242.948348
where:
bonds (distance) C4'-P energy: -38.343
bonds (distance) P-C4' energy: -72.442
flat angles C4'-P-C4' energy: -54.043
flat angles P-C4'-P energy: -33.065
tors. eta vs tors. theta energy: -45.055
Dist. restrs. and SS energy: 8.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -786.537896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.537896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.858066 (E_RNA)
where:
Base-Base interactions energy: -513.311
where: short stacking energy: -231.447
Base-Backbone interact. energy: 0.462
local terms energy: -276.008480
where:
bonds (distance) C4'-P energy: -56.982
bonds (distance) P-C4' energy: -49.249
flat angles C4'-P-C4' energy: -70.766
flat angles P-C4'-P energy: -41.759
tors. eta vs tors. theta energy: -57.253
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: 9, replica: 9
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -734.982037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.982037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.977972 (E_RNA)
where:
Base-Base interactions energy: -485.017
where: short stacking energy: -199.662
Base-Backbone interact. energy: 3.299
local terms energy: -256.259965
where:
bonds (distance) C4'-P energy: -57.087
bonds (distance) P-C4' energy: -58.456
flat angles C4'-P-C4' energy: -62.155
flat angles P-C4'-P energy: -31.958
tors. eta vs tors. theta energy: -46.604
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: 10, replica: 3
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -661.703036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.703036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.120188 (E_RNA)
where:
Base-Base interactions energy: -429.480
where: short stacking energy: -187.019
Base-Backbone interact. energy: 2.827
local terms energy: -237.467289
where:
bonds (distance) C4'-P energy: -59.570
bonds (distance) P-C4' energy: -51.579
flat angles C4'-P-C4' energy: -48.201
flat angles P-C4'-P energy: -40.484
tors. eta vs tors. theta energy: -37.633
Dist. restrs. and SS energy: 2.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -1052.519786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.519786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.416587 (E_RNA)
where:
Base-Base interactions energy: -719.932
where: short stacking energy: -334.412
Base-Backbone interact. energy: -0.670
local terms energy: -348.814871
where:
bonds (distance) C4'-P energy: -61.366
bonds (distance) P-C4' energy: -65.075
flat angles C4'-P-C4' energy: -74.823
flat angles P-C4'-P energy: -52.509
tors. eta vs tors. theta energy: -95.042
Dist. restrs. and SS energy: 16.897 (S_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: 20
Temperature: 0.950000
Total energy: -1029.079658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.079658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.602775 (E_RNA)
where:
Base-Base interactions energy: -720.757
where: short stacking energy: -308.711
Base-Backbone interact. energy: -0.456
local terms energy: -315.389290
where:
bonds (distance) C4'-P energy: -65.872
bonds (distance) P-C4' energy: -64.058
flat angles C4'-P-C4' energy: -65.315
flat angles P-C4'-P energy: -46.013
tors. eta vs tors. theta energy: -74.131
Dist. restrs. and SS energy: 7.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -965.497320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.497320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.584864 (E_RNA)
where:
Base-Base interactions energy: -641.540
where: short stacking energy: -294.333
Base-Backbone interact. energy: -1.291
local terms energy: -322.753583
where:
bonds (distance) C4'-P energy: -61.883
bonds (distance) P-C4' energy: -67.892
flat angles C4'-P-C4' energy: -67.259
flat angles P-C4'-P energy: -47.791
tors. eta vs tors. theta energy: -77.930
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -964.601341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.601341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.111795 (E_RNA)
where:
Base-Base interactions energy: -638.798
where: short stacking energy: -293.110
Base-Backbone interact. energy: -0.930
local terms energy: -325.383595
where:
bonds (distance) C4'-P energy: -47.155
bonds (distance) P-C4' energy: -68.472
flat angles C4'-P-C4' energy: -75.253
flat angles P-C4'-P energy: -54.399
tors. eta vs tors. theta energy: -80.104
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -880.960182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.960182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.725850 (E_RNA)
where:
Base-Base interactions energy: -566.668
where: short stacking energy: -261.161
Base-Backbone interact. energy: -1.028
local terms energy: -314.029927
where:
bonds (distance) C4'-P energy: -62.024
bonds (distance) P-C4' energy: -72.146
flat angles C4'-P-C4' energy: -74.372
flat angles P-C4'-P energy: -40.743
tors. eta vs tors. theta energy: -64.745
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -871.328155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.328155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.686355 (E_RNA)
where:
Base-Base interactions energy: -609.951
where: short stacking energy: -250.895
Base-Backbone interact. energy: 1.837
local terms energy: -272.572509
where:
bonds (distance) C4'-P energy: -53.843
bonds (distance) P-C4' energy: -55.939
flat angles C4'-P-C4' energy: -63.846
flat angles P-C4'-P energy: -44.796
tors. eta vs tors. theta energy: -54.148
Dist. restrs. and SS energy: 9.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -813.033352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.033352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.842347 (E_RNA)
where:
Base-Base interactions energy: -547.296
where: short stacking energy: -241.864
Base-Backbone interact. energy: -0.106
local terms energy: -266.439840
where:
bonds (distance) C4'-P energy: -49.981
bonds (distance) P-C4' energy: -66.132
flat angles C4'-P-C4' energy: -59.505
flat angles P-C4'-P energy: -35.663
tors. eta vs tors. theta energy: -55.159
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -732.942715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.942715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.991486 (E_RNA)
where:
Base-Base interactions energy: -477.721
where: short stacking energy: -188.479
Base-Backbone interact. energy: 1.038
local terms energy: -259.309040
where:
bonds (distance) C4'-P energy: -67.274
bonds (distance) P-C4' energy: -49.432
flat angles C4'-P-C4' energy: -63.660
flat angles P-C4'-P energy: -38.167
tors. eta vs tors. theta energy: -40.776
Dist. restrs. and SS energy: 3.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -671.716198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.716198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.523875 (E_RNA)
where:
Base-Base interactions energy: -456.539
where: short stacking energy: -205.138
Base-Backbone interact. energy: 0.169
local terms energy: -225.493749
where:
bonds (distance) C4'-P energy: -43.786
bonds (distance) P-C4' energy: -35.826
flat angles C4'-P-C4' energy: -61.614
flat angles P-C4'-P energy: -45.110
tors. eta vs tors. theta energy: -39.158
Dist. restrs. and SS energy: 8.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -675.022510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.022510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.074903 (E_RNA)
where:
Base-Base interactions energy: -451.881
where: short stacking energy: -194.618
Base-Backbone interact. energy: 2.590
local terms energy: -231.783065
where:
bonds (distance) C4'-P energy: -52.998
bonds (distance) P-C4' energy: -57.550
flat angles C4'-P-C4' energy: -63.256
flat angles P-C4'-P energy: -34.598
tors. eta vs tors. theta energy: -23.380
Dist. restrs. and SS energy: 6.052 (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: 2
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -1063.662090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.662090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.724894 (E_RNA)
where:
Base-Base interactions energy: -727.876
where: short stacking energy: -321.083
Base-Backbone interact. energy: 0.438
local terms energy: -353.287419
where:
bonds (distance) C4'-P energy: -60.994
bonds (distance) P-C4' energy: -71.951
flat angles C4'-P-C4' energy: -74.197
flat angles P-C4'-P energy: -48.718
tors. eta vs tors. theta energy: -97.428
Dist. restrs. and SS energy: 17.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -1022.872709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.872709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.965294 (E_RNA)
where:
Base-Base interactions energy: -717.237
where: short stacking energy: -280.798
Base-Backbone interact. energy: -0.974
local terms energy: -312.754039
where:
bonds (distance) C4'-P energy: -67.687
bonds (distance) P-C4' energy: -71.848
flat angles C4'-P-C4' energy: -65.922
flat angles P-C4'-P energy: -40.771
tors. eta vs tors. theta energy: -66.526
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: 3, replica: 7
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -979.480261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.480261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.954181 (E_RNA)
where:
Base-Base interactions energy: -679.864
where: short stacking energy: -299.029
Base-Backbone interact. energy: 0.675
local terms energy: -300.765594
where:
bonds (distance) C4'-P energy: -54.720
bonds (distance) P-C4' energy: -57.098
flat angles C4'-P-C4' energy: -69.041
flat angles P-C4'-P energy: -44.967
tors. eta vs tors. theta energy: -74.940
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -997.317951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.317951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.448251 (E_RNA)
where:
Base-Base interactions energy: -653.915
where: short stacking energy: -310.951
Base-Backbone interact. energy: -0.142
local terms energy: -343.391085
where:
bonds (distance) C4'-P energy: -74.894
bonds (distance) P-C4' energy: -65.154
flat angles C4'-P-C4' energy: -66.985
flat angles P-C4'-P energy: -60.494
tors. eta vs tors. theta energy: -75.864
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -861.819226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.819226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.294322 (E_RNA)
where:
Base-Base interactions energy: -555.382
where: short stacking energy: -238.595
Base-Backbone interact. energy: 0.644
local terms energy: -307.556287
where:
bonds (distance) C4'-P energy: -68.451
bonds (distance) P-C4' energy: -71.361
flat angles C4'-P-C4' energy: -59.813
flat angles P-C4'-P energy: -45.807
tors. eta vs tors. theta energy: -62.124
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -847.483834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.483834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.088216 (E_RNA)
where:
Base-Base interactions energy: -563.534
where: short stacking energy: -228.233
Base-Backbone interact. energy: -0.504
local terms energy: -291.050785
where:
bonds (distance) C4'-P energy: -69.683
bonds (distance) P-C4' energy: -57.596
flat angles C4'-P-C4' energy: -67.775
flat angles P-C4'-P energy: -35.555
tors. eta vs tors. theta energy: -60.442
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: 7, replica: 1
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -828.873114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.873114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.663115 (E_RNA)
where:
Base-Base interactions energy: -537.508
where: short stacking energy: -224.146
Base-Backbone interact. energy: 1.284
local terms energy: -293.439067
where:
bonds (distance) C4'-P energy: -47.771
bonds (distance) P-C4' energy: -74.959
flat angles C4'-P-C4' energy: -64.142
flat angles P-C4'-P energy: -49.176
tors. eta vs tors. theta energy: -57.391
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -728.927872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.927872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.522415 (E_RNA)
where:
Base-Base interactions energy: -474.036
where: short stacking energy: -196.145
Base-Backbone interact. energy: -2.263
local terms energy: -255.716795
where:
bonds (distance) C4'-P energy: -58.972
bonds (distance) P-C4' energy: -61.946
flat angles C4'-P-C4' energy: -59.697
flat angles P-C4'-P energy: -29.844
tors. eta vs tors. theta energy: -45.258
Dist. restrs. and SS energy: 2.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -715.467565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.467565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.543053 (E_RNA)
where:
Base-Base interactions energy: -483.416
where: short stacking energy: -213.064
Base-Backbone interact. energy: -0.154
local terms energy: -236.972694
where:
bonds (distance) C4'-P energy: -43.075
bonds (distance) P-C4' energy: -39.799
flat angles C4'-P-C4' energy: -62.178
flat angles P-C4'-P energy: -49.708
tors. eta vs tors. theta energy: -42.212
Dist. restrs. and SS energy: 5.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -672.595088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.595088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.061846 (E_RNA)
where:
Base-Base interactions energy: -437.043
where: short stacking energy: -197.704
Base-Backbone interact. energy: 1.970
local terms energy: -246.989046
where:
bonds (distance) C4'-P energy: -46.111
bonds (distance) P-C4' energy: -59.563
flat angles C4'-P-C4' energy: -59.775
flat angles P-C4'-P energy: -43.352
tors. eta vs tors. theta energy: -38.189
Dist. restrs. and SS energy: 9.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -1058.810252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.810252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.762578 (E_RNA)
where:
Base-Base interactions energy: -714.073
where: short stacking energy: -330.741
Base-Backbone interact. energy: 3.205
local terms energy: -363.894531
where:
bonds (distance) C4'-P energy: -70.277
bonds (distance) P-C4' energy: -72.299
flat angles C4'-P-C4' energy: -70.815
flat angles P-C4'-P energy: -58.722
tors. eta vs tors. theta energy: -91.782
Dist. restrs. and SS energy: 15.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -1011.972759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.972759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.632518 (E_RNA)
where:
Base-Base interactions energy: -712.835
where: short stacking energy: -279.427
Base-Backbone interact. energy: -2.224
local terms energy: -303.573225
where:
bonds (distance) C4'-P energy: -58.705
bonds (distance) P-C4' energy: -62.576
flat angles C4'-P-C4' energy: -73.329
flat angles P-C4'-P energy: -40.905
tors. eta vs tors. theta energy: -68.058
Dist. restrs. and SS energy: 6.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -998.830941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.830941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.331358 (E_RNA)
where:
Base-Base interactions energy: -678.089
where: short stacking energy: -304.832
Base-Backbone interact. energy: -0.526
local terms energy: -320.716451
where:
bonds (distance) C4'-P energy: -62.684
bonds (distance) P-C4' energy: -68.025
flat angles C4'-P-C4' energy: -65.163
flat angles P-C4'-P energy: -52.033
tors. eta vs tors. theta energy: -72.812
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -986.292261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.292261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.740695 (E_RNA)
where:
Base-Base interactions energy: -677.705
where: short stacking energy: -312.249
Base-Backbone interact. energy: -0.202
local terms energy: -308.833596
where:
bonds (distance) C4'-P energy: -42.768
bonds (distance) P-C4' energy: -60.277
flat angles C4'-P-C4' energy: -75.164
flat angles P-C4'-P energy: -46.414
tors. eta vs tors. theta energy: -84.210
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -879.832626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.832626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.312229 (E_RNA)
where:
Base-Base interactions energy: -579.182
where: short stacking energy: -263.272
Base-Backbone interact. energy: -1.779
local terms energy: -299.350878
where:
bonds (distance) C4'-P energy: -64.490
bonds (distance) P-C4' energy: -53.356
flat angles C4'-P-C4' energy: -70.909
flat angles P-C4'-P energy: -41.846
tors. eta vs tors. theta energy: -68.749
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -818.248955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.248955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.034439 (E_RNA)
where:
Base-Base interactions energy: -547.053
where: short stacking energy: -240.246
Base-Backbone interact. energy: 3.841
local terms energy: -287.822052
where:
bonds (distance) C4'-P energy: -63.425
bonds (distance) P-C4' energy: -46.487
flat angles C4'-P-C4' energy: -65.740
flat angles P-C4'-P energy: -44.273
tors. eta vs tors. theta energy: -67.897
Dist. restrs. and SS energy: 12.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -829.953589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.953589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.563792 (E_RNA)
where:
Base-Base interactions energy: -558.963
where: short stacking energy: -247.048
Base-Backbone interact. energy: -0.395
local terms energy: -271.205703
where:
bonds (distance) C4'-P energy: -64.092
bonds (distance) P-C4' energy: -56.255
flat angles C4'-P-C4' energy: -53.306
flat angles P-C4'-P energy: -44.329
tors. eta vs tors. theta energy: -53.224
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -711.358865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.358865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.640847 (E_RNA)
where:
Base-Base interactions energy: -481.084
where: short stacking energy: -195.222
Base-Backbone interact. energy: 0.258
local terms energy: -237.920404
where:
bonds (distance) C4'-P energy: -55.268
bonds (distance) P-C4' energy: -55.198
flat angles C4'-P-C4' energy: -66.029
flat angles P-C4'-P energy: -29.504
tors. eta vs tors. theta energy: -31.922
Dist. restrs. and SS energy: 6.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -758.701568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.701568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.846320 (E_RNA)
where:
Base-Base interactions energy: -514.331
where: short stacking energy: -199.488
Base-Backbone interact. energy: 1.877
local terms energy: -247.392086
where:
bonds (distance) C4'-P energy: -50.152
bonds (distance) P-C4' energy: -60.778
flat angles C4'-P-C4' energy: -65.093
flat angles P-C4'-P energy: -39.080
tors. eta vs tors. theta energy: -32.289
Dist. restrs. and SS energy: 1.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -677.142443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.142443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.631587 (E_RNA)
where:
Base-Base interactions energy: -452.481
where: short stacking energy: -189.865
Base-Backbone interact. energy: 0.797
local terms energy: -226.947932
where:
bonds (distance) C4'-P energy: -53.685
bonds (distance) P-C4' energy: -50.109
flat angles C4'-P-C4' energy: -47.680
flat angles P-C4'-P energy: -38.337
tors. eta vs tors. theta energy: -37.137
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: 1, replica: 2
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -1053.742388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.742388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.076739 (E_RNA)
where:
Base-Base interactions energy: -715.368
where: short stacking energy: -339.121
Base-Backbone interact. energy: -0.949
local terms energy: -351.759478
where:
bonds (distance) C4'-P energy: -70.738
bonds (distance) P-C4' energy: -67.199
flat angles C4'-P-C4' energy: -76.059
flat angles P-C4'-P energy: -49.478
tors. eta vs tors. theta energy: -88.285
Dist. restrs. and SS energy: 14.334 (S_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: 23
Temperature: 0.950000
Total energy: -997.336693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.336693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.426081 (E_RNA)
where:
Base-Base interactions energy: -707.303
where: short stacking energy: -284.867
Base-Backbone interact. energy: -1.278
local terms energy: -295.844191
where:
bonds (distance) C4'-P energy: -60.107
bonds (distance) P-C4' energy: -57.126
flat angles C4'-P-C4' energy: -72.733
flat angles P-C4'-P energy: -40.333
tors. eta vs tors. theta energy: -65.545
Dist. restrs. and SS energy: 7.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -1004.674860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.674860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.992937 (E_RNA)
where:
Base-Base interactions energy: -688.396
where: short stacking energy: -310.433
Base-Backbone interact. energy: -1.701
local terms energy: -314.896337
where:
bonds (distance) C4'-P energy: -59.757
bonds (distance) P-C4' energy: -65.059
flat angles C4'-P-C4' energy: -70.543
flat angles P-C4'-P energy: -39.483
tors. eta vs tors. theta energy: -80.054
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -926.748523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.748523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.927204 (E_RNA)
where:
Base-Base interactions energy: -630.884
where: short stacking energy: -280.020
Base-Backbone interact. energy: -0.440
local terms energy: -295.602571
where:
bonds (distance) C4'-P energy: -55.747
bonds (distance) P-C4' energy: -67.418
flat angles C4'-P-C4' energy: -66.951
flat angles P-C4'-P energy: -38.189
tors. eta vs tors. theta energy: -67.297
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -979.253205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.253205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.614810 (E_RNA)
where:
Base-Base interactions energy: -675.840
where: short stacking energy: -294.125
Base-Backbone interact. energy: -0.921
local terms energy: -302.853916
where:
bonds (distance) C4'-P energy: -51.796
bonds (distance) P-C4' energy: -51.444
flat angles C4'-P-C4' energy: -68.520
flat angles P-C4'-P energy: -53.752
tors. eta vs tors. theta energy: -77.341
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -809.809335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.809335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.961856 (E_RNA)
where:
Base-Base interactions energy: -545.977
where: short stacking energy: -242.257
Base-Backbone interact. energy: -1.325
local terms energy: -270.660033
where:
bonds (distance) C4'-P energy: -61.535
bonds (distance) P-C4' energy: -46.261
flat angles C4'-P-C4' energy: -67.908
flat angles P-C4'-P energy: -37.035
tors. eta vs tors. theta energy: -57.921
Dist. restrs. and SS energy: 8.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -831.766950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.766950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.132183 (E_RNA)
where:
Base-Base interactions energy: -540.845
where: short stacking energy: -217.504
Base-Backbone interact. energy: -1.137
local terms energy: -290.149608
where:
bonds (distance) C4'-P energy: -59.694
bonds (distance) P-C4' energy: -67.526
flat angles C4'-P-C4' energy: -56.788
flat angles P-C4'-P energy: -45.076
tors. eta vs tors. theta energy: -61.066
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -761.122980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.122980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.445413 (E_RNA)
where:
Base-Base interactions energy: -525.958
where: short stacking energy: -215.577
Base-Backbone interact. energy: 5.539
local terms energy: -242.026156
where:
bonds (distance) C4'-P energy: -52.397
bonds (distance) P-C4' energy: -62.871
flat angles C4'-P-C4' energy: -60.292
flat angles P-C4'-P energy: -21.821
tors. eta vs tors. theta energy: -44.645
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: 9, replica: 3
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -687.575172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.575172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.963344 (E_RNA)
where:
Base-Base interactions energy: -476.225
where: short stacking energy: -197.834
Base-Backbone interact. energy: -0.594
local terms energy: -212.144656
where:
bonds (distance) C4'-P energy: -52.932
bonds (distance) P-C4' energy: -52.374
flat angles C4'-P-C4' energy: -53.507
flat angles P-C4'-P energy: -25.746
tors. eta vs tors. theta energy: -27.585
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: 10, replica: 9
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -701.749166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.749166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.485502 (E_RNA)
where:
Base-Base interactions energy: -472.769
where: short stacking energy: -198.443
Base-Backbone interact. energy: 0.514
local terms energy: -233.230310
where:
bonds (distance) C4'-P energy: -40.379
bonds (distance) P-C4' energy: -59.477
flat angles C4'-P-C4' energy: -64.567
flat angles P-C4'-P energy: -23.971
tors. eta vs tors. theta energy: -44.836
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: 1, replica: 2
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -1065.675714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.675714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.809780 (E_RNA)
where:
Base-Base interactions energy: -727.368
where: short stacking energy: -323.318
Base-Backbone interact. energy: -1.385
local terms energy: -354.599430
where:
bonds (distance) C4'-P energy: -71.402
bonds (distance) P-C4' energy: -70.271
flat angles C4'-P-C4' energy: -72.300
flat angles P-C4'-P energy: -54.242
tors. eta vs tors. theta energy: -86.384
Dist. restrs. and SS energy: 17.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -1004.919850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.919850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.082632 (E_RNA)
where:
Base-Base interactions energy: -692.182
where: short stacking energy: -300.145
Base-Backbone interact. energy: -1.681
local terms energy: -318.219196
where:
bonds (distance) C4'-P energy: -64.059
bonds (distance) P-C4' energy: -62.758
flat angles C4'-P-C4' energy: -72.240
flat angles P-C4'-P energy: -46.807
tors. eta vs tors. theta energy: -72.355
Dist. restrs. and SS energy: 7.163 (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: 7
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -1016.289337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.289337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.694815 (E_RNA)
where:
Base-Base interactions energy: -675.669
where: short stacking energy: -316.415
Base-Backbone interact. energy: -0.399
local terms energy: -340.626804
where:
bonds (distance) C4'-P energy: -62.285
bonds (distance) P-C4' energy: -69.010
flat angles C4'-P-C4' energy: -74.559
flat angles P-C4'-P energy: -49.530
tors. eta vs tors. theta energy: -85.243
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -940.081263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.081263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.331343 (E_RNA)
where:
Base-Base interactions energy: -647.878
where: short stacking energy: -272.864
Base-Backbone interact. energy: 0.116
local terms energy: -292.569025
where:
bonds (distance) C4'-P energy: -60.704
bonds (distance) P-C4' energy: -60.462
flat angles C4'-P-C4' energy: -63.257
flat angles P-C4'-P energy: -49.543
tors. eta vs tors. theta energy: -58.603
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -959.386449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.386449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.729092 (E_RNA)
where:
Base-Base interactions energy: -650.517
where: short stacking energy: -298.197
Base-Backbone interact. energy: 0.662
local terms energy: -310.203297
where:
bonds (distance) C4'-P energy: -63.443
bonds (distance) P-C4' energy: -58.983
flat angles C4'-P-C4' energy: -59.696
flat angles P-C4'-P energy: -44.667
tors. eta vs tors. theta energy: -83.415
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -817.077265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.077265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.477062 (E_RNA)
where:
Base-Base interactions energy: -541.280
where: short stacking energy: -255.097
Base-Backbone interact. energy: -1.046
local terms energy: -290.151209
where:
bonds (distance) C4'-P energy: -53.743
bonds (distance) P-C4' energy: -59.166
flat angles C4'-P-C4' energy: -71.480
flat angles P-C4'-P energy: -42.523
tors. eta vs tors. theta energy: -63.238
Dist. restrs. and SS energy: 15.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -834.077556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.077556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.484316 (E_RNA)
where:
Base-Base interactions energy: -547.763
where: short stacking energy: -240.756
Base-Backbone interact. energy: -1.473
local terms energy: -285.247678
where:
bonds (distance) C4'-P energy: -57.852
bonds (distance) P-C4' energy: -63.662
flat angles C4'-P-C4' energy: -62.505
flat angles P-C4'-P energy: -41.221
tors. eta vs tors. theta energy: -60.008
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -778.253676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.253676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.673925 (E_RNA)
where:
Base-Base interactions energy: -524.051
where: short stacking energy: -250.683
Base-Backbone interact. energy: 0.183
local terms energy: -255.805755
where:
bonds (distance) C4'-P energy: -61.360
bonds (distance) P-C4' energy: -52.579
flat angles C4'-P-C4' energy: -59.816
flat angles P-C4'-P energy: -34.797
tors. eta vs tors. theta energy: -47.254
Dist. restrs. and SS energy: 1.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -711.081100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.081100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.039003 (E_RNA)
where:
Base-Base interactions energy: -486.641
where: short stacking energy: -206.561
Base-Backbone interact. energy: 2.604
local terms energy: -228.002379
where:
bonds (distance) C4'-P energy: -34.402
bonds (distance) P-C4' energy: -53.352
flat angles C4'-P-C4' energy: -55.460
flat angles P-C4'-P energy: -38.388
tors. eta vs tors. theta energy: -46.401
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: 10, replica: 3
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -673.914092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.914092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.147397 (E_RNA)
where:
Base-Base interactions energy: -452.814
where: short stacking energy: -180.750
Base-Backbone interact. energy: -1.062
local terms energy: -223.271348
where:
bonds (distance) C4'-P energy: -46.970
bonds (distance) P-C4' energy: -56.762
flat angles C4'-P-C4' energy: -58.294
flat angles P-C4'-P energy: -33.178
tors. eta vs tors. theta energy: -28.067
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: 1, replica: 2
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -1066.690350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.690350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.642166 (E_RNA)
where:
Base-Base interactions energy: -735.833
where: short stacking energy: -349.967
Base-Backbone interact. energy: -0.688
local terms energy: -346.121489
where:
bonds (distance) C4'-P energy: -65.946
bonds (distance) P-C4' energy: -68.368
flat angles C4'-P-C4' energy: -69.518
flat angles P-C4'-P energy: -52.105
tors. eta vs tors. theta energy: -90.184
Dist. restrs. and SS energy: 15.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -1039.455959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.455959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.926715 (E_RNA)
where:
Base-Base interactions energy: -690.584
where: short stacking energy: -330.143
Base-Backbone interact. energy: -0.859
local terms energy: -349.484003
where:
bonds (distance) C4'-P energy: -62.544
bonds (distance) P-C4' energy: -73.522
flat angles C4'-P-C4' energy: -69.823
flat angles P-C4'-P energy: -52.587
tors. eta vs tors. theta energy: -91.009
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: 5
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -998.717328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.717328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.256628 (E_RNA)
where:
Base-Base interactions energy: -681.862
where: short stacking energy: -263.492
Base-Backbone interact. energy: -0.281
local terms energy: -324.114039
where:
bonds (distance) C4'-P energy: -67.960
bonds (distance) P-C4' energy: -61.853
flat angles C4'-P-C4' energy: -70.252
flat angles P-C4'-P energy: -51.712
tors. eta vs tors. theta energy: -72.337
Dist. restrs. and SS energy: 7.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -939.908299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.908299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.418237 (E_RNA)
where:
Base-Base interactions energy: -630.033
where: short stacking energy: -302.349
Base-Backbone interact. energy: -1.178
local terms energy: -309.207668
where:
bonds (distance) C4'-P energy: -60.278
bonds (distance) P-C4' energy: -60.137
flat angles C4'-P-C4' energy: -63.930
flat angles P-C4'-P energy: -46.309
tors. eta vs tors. theta energy: -78.554
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -971.523307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.523307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.898852 (E_RNA)
where:
Base-Base interactions energy: -673.857
where: short stacking energy: -295.846
Base-Backbone interact. energy: 0.609
local terms energy: -298.650260
where:
bonds (distance) C4'-P energy: -53.804
bonds (distance) P-C4' energy: -61.707
flat angles C4'-P-C4' energy: -66.050
flat angles P-C4'-P energy: -36.523
tors. eta vs tors. theta energy: -80.566
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -851.301575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.301575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.617258 (E_RNA)
where:
Base-Base interactions energy: -575.315
where: short stacking energy: -263.644
Base-Backbone interact. energy: 0.004
local terms energy: -276.306422
where:
bonds (distance) C4'-P energy: -58.869
bonds (distance) P-C4' energy: -53.330
flat angles C4'-P-C4' energy: -65.205
flat angles P-C4'-P energy: -38.453
tors. eta vs tors. theta energy: -60.450
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -799.510355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.510355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.125088 (E_RNA)
where:
Base-Base interactions energy: -528.439
where: short stacking energy: -233.143
Base-Backbone interact. energy: -1.878
local terms energy: -283.807747
where:
bonds (distance) C4'-P energy: -62.056
bonds (distance) P-C4' energy: -66.854
flat angles C4'-P-C4' energy: -54.973
flat angles P-C4'-P energy: -47.690
tors. eta vs tors. theta energy: -52.235
Dist. restrs. and SS energy: 14.615 (S_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: 25
Temperature: 1.250000
Total energy: -801.434375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.434375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.072406 (E_RNA)
where:
Base-Base interactions energy: -542.428
where: short stacking energy: -220.491
Base-Backbone interact. energy: -1.617
local terms energy: -258.231486
where:
bonds (distance) C4'-P energy: -55.436
bonds (distance) P-C4' energy: -52.086
flat angles C4'-P-C4' energy: -58.203
flat angles P-C4'-P energy: -36.910
tors. eta vs tors. theta energy: -55.597
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -703.705073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.705073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.613120 (E_RNA)
where:
Base-Base interactions energy: -467.379
where: short stacking energy: -178.416
Base-Backbone interact. energy: 0.692
local terms energy: -239.926682
where:
bonds (distance) C4'-P energy: -57.780
bonds (distance) P-C4' energy: -51.020
flat angles C4'-P-C4' energy: -64.130
flat angles P-C4'-P energy: -29.706
tors. eta vs tors. theta energy: -37.290
Dist. restrs. and SS energy: 2.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -703.229068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.229068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.357197 (E_RNA)
where:
Base-Base interactions energy: -486.458
where: short stacking energy: -222.547
Base-Backbone interact. energy: 0.840
local terms energy: -223.739166
where:
bonds (distance) C4'-P energy: -46.440
bonds (distance) P-C4' energy: -50.386
flat angles C4'-P-C4' energy: -49.977
flat angles P-C4'-P energy: -31.628
tors. eta vs tors. theta energy: -45.307
Dist. restrs. and SS energy: 6.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -1085.127293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.127293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.684816 (E_RNA)
where:
Base-Base interactions energy: -724.829
where: short stacking energy: -337.794
Base-Backbone interact. energy: 0.770
local terms energy: -361.625232
where:
bonds (distance) C4'-P energy: -65.731
bonds (distance) P-C4' energy: -74.302
flat angles C4'-P-C4' energy: -72.940
flat angles P-C4'-P energy: -51.416
tors. eta vs tors. theta energy: -97.236
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -1016.484976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.484976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.964448 (E_RNA)
where:
Base-Base interactions energy: -691.326
where: short stacking energy: -301.233
Base-Backbone interact. energy: -0.085
local terms energy: -341.553352
where:
bonds (distance) C4'-P energy: -62.557
bonds (distance) P-C4' energy: -67.150
flat angles C4'-P-C4' energy: -75.516
flat angles P-C4'-P energy: -49.205
tors. eta vs tors. theta energy: -87.125
Dist. restrs. and SS energy: 16.479 (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: 5
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -967.109507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.109507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.915749 (E_RNA)
where:
Base-Base interactions energy: -679.835
where: short stacking energy: -280.735
Base-Backbone interact. energy: 1.061
local terms energy: -295.141668
where:
bonds (distance) C4'-P energy: -62.596
bonds (distance) P-C4' energy: -69.098
flat angles C4'-P-C4' energy: -68.817
flat angles P-C4'-P energy: -35.701
tors. eta vs tors. theta energy: -58.929
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: 4, replica: 4
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -945.208836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.208836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.465074 (E_RNA)
where:
Base-Base interactions energy: -608.450
where: short stacking energy: -286.440
Base-Backbone interact. energy: -2.189
local terms energy: -334.826183
where:
bonds (distance) C4'-P energy: -75.530
bonds (distance) P-C4' energy: -62.915
flat angles C4'-P-C4' energy: -68.244
flat angles P-C4'-P energy: -47.356
tors. eta vs tors. theta energy: -80.782
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -904.097990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.097990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.718753 (E_RNA)
where:
Base-Base interactions energy: -601.912
where: short stacking energy: -287.364
Base-Backbone interact. energy: 0.886
local terms energy: -303.693008
where:
bonds (distance) C4'-P energy: -53.892
bonds (distance) P-C4' energy: -55.503
flat angles C4'-P-C4' energy: -70.160
flat angles P-C4'-P energy: -50.650
tors. eta vs tors. theta energy: -73.489
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -911.513295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.513295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.663035 (E_RNA)
where:
Base-Base interactions energy: -615.174
where: short stacking energy: -274.448
Base-Backbone interact. energy: -1.658
local terms energy: -295.830358
where:
bonds (distance) C4'-P energy: -61.805
bonds (distance) P-C4' energy: -57.389
flat angles C4'-P-C4' energy: -59.919
flat angles P-C4'-P energy: -50.047
tors. eta vs tors. theta energy: -66.670
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -784.349761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.349761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.851356 (E_RNA)
where:
Base-Base interactions energy: -543.990
where: short stacking energy: -241.638
Base-Backbone interact. energy: -2.020
local terms energy: -252.841036
where:
bonds (distance) C4'-P energy: -49.721
bonds (distance) P-C4' energy: -41.607
flat angles C4'-P-C4' energy: -64.689
flat angles P-C4'-P energy: -34.574
tors. eta vs tors. theta energy: -62.250
Dist. restrs. and SS energy: 14.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -729.094460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.094460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.149810 (E_RNA)
where:
Base-Base interactions energy: -482.678
where: short stacking energy: -182.888
Base-Backbone interact. energy: 1.469
local terms energy: -250.940981
where:
bonds (distance) C4'-P energy: -58.021
bonds (distance) P-C4' energy: -63.334
flat angles C4'-P-C4' energy: -59.011
flat angles P-C4'-P energy: -39.104
tors. eta vs tors. theta energy: -31.470
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: 9, replica: 9
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -722.361643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.361643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.572880 (E_RNA)
where:
Base-Base interactions energy: -471.916
where: short stacking energy: -206.822
Base-Backbone interact. energy: 1.028
local terms energy: -253.684850
where:
bonds (distance) C4'-P energy: -47.757
bonds (distance) P-C4' energy: -60.053
flat angles C4'-P-C4' energy: -69.417
flat angles P-C4'-P energy: -42.381
tors. eta vs tors. theta energy: -34.076
Dist. restrs. and SS energy: 2.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -694.045194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.045194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.860315 (E_RNA)
where:
Base-Base interactions energy: -471.818
where: short stacking energy: -194.160
Base-Backbone interact. energy: -0.739
local terms energy: -224.303621
where:
bonds (distance) C4'-P energy: -47.333
bonds (distance) P-C4' energy: -47.218
flat angles C4'-P-C4' energy: -53.979
flat angles P-C4'-P energy: -36.145
tors. eta vs tors. theta energy: -39.628
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: 1, replica: 7
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -1071.691857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.691857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.469595 (E_RNA)
where:
Base-Base interactions energy: -739.411
where: short stacking energy: -328.434
Base-Backbone interact. energy: -3.389
local terms energy: -329.669687
where:
bonds (distance) C4'-P energy: -59.047
bonds (distance) P-C4' energy: -65.411
flat angles C4'-P-C4' energy: -78.169
flat angles P-C4'-P energy: -40.887
tors. eta vs tors. theta energy: -86.157
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -1022.463448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.463448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.773529 (E_RNA)
where:
Base-Base interactions energy: -705.452
where: short stacking energy: -314.051
Base-Backbone interact. energy: -0.304
local terms energy: -326.018334
where:
bonds (distance) C4'-P energy: -60.656
bonds (distance) P-C4' energy: -63.759
flat angles C4'-P-C4' energy: -71.193
flat angles P-C4'-P energy: -46.443
tors. eta vs tors. theta energy: -83.967
Dist. restrs. and SS energy: 9.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -962.082521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.082521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.926674 (E_RNA)
where:
Base-Base interactions energy: -668.452
where: short stacking energy: -286.553
Base-Backbone interact. energy: -1.875
local terms energy: -299.600349
where:
bonds (distance) C4'-P energy: -61.491
bonds (distance) P-C4' energy: -59.858
flat angles C4'-P-C4' energy: -67.249
flat angles P-C4'-P energy: -43.522
tors. eta vs tors. theta energy: -67.480
Dist. restrs. and SS energy: 7.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -942.500919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.500919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.775941 (E_RNA)
where:
Base-Base interactions energy: -627.411
where: short stacking energy: -287.887
Base-Backbone interact. energy: 2.469
local terms energy: -317.833570
where:
bonds (distance) C4'-P energy: -62.356
bonds (distance) P-C4' energy: -63.497
flat angles C4'-P-C4' energy: -73.875
flat angles P-C4'-P energy: -48.430
tors. eta vs tors. theta energy: -69.675
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -896.835102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.835102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.283910 (E_RNA)
where:
Base-Base interactions energy: -616.562
where: short stacking energy: -290.852
Base-Backbone interact. energy: -0.667
local terms energy: -280.055334
where:
bonds (distance) C4'-P energy: -56.568
bonds (distance) P-C4' energy: -60.513
flat angles C4'-P-C4' energy: -61.448
flat angles P-C4'-P energy: -40.692
tors. eta vs tors. theta energy: -60.835
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -928.790068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.790068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.107352 (E_RNA)
where:
Base-Base interactions energy: -641.416
where: short stacking energy: -267.546
Base-Backbone interact. energy: -0.788
local terms energy: -286.903228
where:
bonds (distance) C4'-P energy: -46.318
bonds (distance) P-C4' energy: -57.839
flat angles C4'-P-C4' energy: -74.082
flat angles P-C4'-P energy: -42.059
tors. eta vs tors. theta energy: -66.605
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -815.699086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.699086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.121887 (E_RNA)
where:
Base-Base interactions energy: -584.489
where: short stacking energy: -252.118
Base-Backbone interact. energy: -1.244
local terms energy: -239.388177
where:
bonds (distance) C4'-P energy: -45.724
bonds (distance) P-C4' energy: -59.084
flat angles C4'-P-C4' energy: -47.885
flat angles P-C4'-P energy: -23.539
tors. eta vs tors. theta energy: -63.157
Dist. restrs. and SS energy: 9.423 (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: 10
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -776.097822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.097822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.114515 (E_RNA)
where:
Base-Base interactions energy: -507.761
where: short stacking energy: -215.828
Base-Backbone interact. energy: 0.701
local terms energy: -270.054475
where:
bonds (distance) C4'-P energy: -62.953
bonds (distance) P-C4' energy: -59.323
flat angles C4'-P-C4' energy: -62.442
flat angles P-C4'-P energy: -41.911
tors. eta vs tors. theta energy: -43.425
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -708.589301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.589301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.883777 (E_RNA)
where:
Base-Base interactions energy: -474.511
where: short stacking energy: -179.802
Base-Backbone interact. energy: 0.165
local terms energy: -236.538005
where:
bonds (distance) C4'-P energy: -59.168
bonds (distance) P-C4' energy: -57.121
flat angles C4'-P-C4' energy: -49.522
flat angles P-C4'-P energy: -40.449
tors. eta vs tors. theta energy: -30.278
Dist. restrs. and SS energy: 2.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -693.659785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.659785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.970171 (E_RNA)
where:
Base-Base interactions energy: -481.235
where: short stacking energy: -194.347
Base-Backbone interact. energy: -1.880
local terms energy: -211.855331
where:
bonds (distance) C4'-P energy: -41.323
bonds (distance) P-C4' energy: -51.992
flat angles C4'-P-C4' energy: -45.029
flat angles P-C4'-P energy: -37.656
tors. eta vs tors. theta energy: -35.855
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: 1, replica: 7
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -1084.854037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.854037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.026657 (E_RNA)
where:
Base-Base interactions energy: -742.770
where: short stacking energy: -357.541
Base-Backbone interact. energy: -0.658
local terms energy: -341.598568
where:
bonds (distance) C4'-P energy: -60.231
bonds (distance) P-C4' energy: -56.215
flat angles C4'-P-C4' energy: -72.517
flat angles P-C4'-P energy: -54.470
tors. eta vs tors. theta energy: -98.166
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -1018.903475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.903475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.791449 (E_RNA)
where:
Base-Base interactions energy: -700.638
where: short stacking energy: -310.629
Base-Backbone interact. energy: -0.569
local terms energy: -326.825181
where:
bonds (distance) C4'-P energy: -66.876
bonds (distance) P-C4' energy: -68.105
flat angles C4'-P-C4' energy: -65.142
flat angles P-C4'-P energy: -45.312
tors. eta vs tors. theta energy: -81.391
Dist. restrs. and SS energy: 8.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -981.043105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.043105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.362221 (E_RNA)
where:
Base-Base interactions energy: -653.405
where: short stacking energy: -293.180
Base-Backbone interact. energy: -1.147
local terms energy: -326.810005
where:
bonds (distance) C4'-P energy: -54.274
bonds (distance) P-C4' energy: -71.029
flat angles C4'-P-C4' energy: -75.690
flat angles P-C4'-P energy: -49.802
tors. eta vs tors. theta energy: -76.014
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -959.218251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.218251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.483041 (E_RNA)
where:
Base-Base interactions energy: -664.732
where: short stacking energy: -272.472
Base-Backbone interact. energy: 0.721
local terms energy: -301.472705
where:
bonds (distance) C4'-P energy: -61.094
bonds (distance) P-C4' energy: -66.955
flat angles C4'-P-C4' energy: -70.006
flat angles P-C4'-P energy: -41.339
tors. eta vs tors. theta energy: -62.078
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: 5, replica: 8
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -988.854613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.854613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.330312 (E_RNA)
where:
Base-Base interactions energy: -681.579
where: short stacking energy: -279.749
Base-Backbone interact. energy: -1.123
local terms energy: -306.628642
where:
bonds (distance) C4'-P energy: -44.931
bonds (distance) P-C4' energy: -78.789
flat angles C4'-P-C4' energy: -64.132
flat angles P-C4'-P energy: -45.212
tors. eta vs tors. theta energy: -73.565
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -871.698533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.698533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.372368 (E_RNA)
where:
Base-Base interactions energy: -575.873
where: short stacking energy: -276.139
Base-Backbone interact. energy: 1.337
local terms energy: -297.836531
where:
bonds (distance) C4'-P energy: -54.511
bonds (distance) P-C4' energy: -58.463
flat angles C4'-P-C4' energy: -74.736
flat angles P-C4'-P energy: -43.006
tors. eta vs tors. theta energy: -67.120
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -792.645899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.645899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.090592 (E_RNA)
where:
Base-Base interactions energy: -509.974
where: short stacking energy: -233.367
Base-Backbone interact. energy: -1.048
local terms energy: -284.068707
where:
bonds (distance) C4'-P energy: -58.888
bonds (distance) P-C4' energy: -66.854
flat angles C4'-P-C4' energy: -65.813
flat angles P-C4'-P energy: -41.985
tors. eta vs tors. theta energy: -50.528
Dist. restrs. and SS energy: 2.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -775.569713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.569713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.020759 (E_RNA)
where:
Base-Base interactions energy: -523.628
where: short stacking energy: -223.520
Base-Backbone interact. energy: 1.711
local terms energy: -263.103022
where:
bonds (distance) C4'-P energy: -63.679
bonds (distance) P-C4' energy: -52.605
flat angles C4'-P-C4' energy: -64.276
flat angles P-C4'-P energy: -36.079
tors. eta vs tors. theta energy: -46.465
Dist. restrs. and SS energy: 9.451 (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: 3
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -707.057719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.057719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.495106 (E_RNA)
where:
Base-Base interactions energy: -472.525
where: short stacking energy: -205.943
Base-Backbone interact. energy: -0.420
local terms energy: -240.611248
where:
bonds (distance) C4'-P energy: -51.438
bonds (distance) P-C4' energy: -55.299
flat angles C4'-P-C4' energy: -54.224
flat angles P-C4'-P energy: -36.982
tors. eta vs tors. theta energy: -42.668
Dist. restrs. and SS energy: 4.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.062 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -678.370309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.370309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.278306 (E_RNA)
where:
Base-Base interactions energy: -424.487
where: short stacking energy: -182.606
Base-Backbone interact. energy: -2.304
local terms energy: -259.486430
where:
bonds (distance) C4'-P energy: -62.864
bonds (distance) P-C4' energy: -63.637
flat angles C4'-P-C4' energy: -59.492
flat angles P-C4'-P energy: -38.047
tors. eta vs tors. theta energy: -35.447
Dist. restrs. and SS energy: 7.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -1080.847830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.847830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.041264 (E_RNA)
where:
Base-Base interactions energy: -716.346
where: short stacking energy: -313.990
Base-Backbone interact. energy: 0.483
local terms energy: -365.178398
where:
bonds (distance) C4'-P energy: -73.470
bonds (distance) P-C4' energy: -71.197
flat angles C4'-P-C4' energy: -72.161
flat angles P-C4'-P energy: -57.977
tors. eta vs tors. theta energy: -90.374
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -1022.188895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.188895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.755932 (E_RNA)
where:
Base-Base interactions energy: -710.741
where: short stacking energy: -299.016
Base-Backbone interact. energy: -2.099
local terms energy: -319.916052
where:
bonds (distance) C4'-P energy: -68.459
bonds (distance) P-C4' energy: -63.016
flat angles C4'-P-C4' energy: -67.947
flat angles P-C4'-P energy: -35.110
tors. eta vs tors. theta energy: -85.383
Dist. restrs. and SS energy: 10.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -992.714997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.714997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.457350 (E_RNA)
where:
Base-Base interactions energy: -678.875
where: short stacking energy: -294.356
Base-Backbone interact. energy: -0.738
local terms energy: -313.844260
where:
bonds (distance) C4'-P energy: -61.992
bonds (distance) P-C4' energy: -64.603
flat angles C4'-P-C4' energy: -64.387
flat angles P-C4'-P energy: -47.897
tors. eta vs tors. theta energy: -74.966
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -971.471817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.471817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.682879 (E_RNA)
where:
Base-Base interactions energy: -647.537
where: short stacking energy: -279.967
Base-Backbone interact. energy: -0.535
local terms energy: -323.611144
where:
bonds (distance) C4'-P energy: -66.208
bonds (distance) P-C4' energy: -67.313
flat angles C4'-P-C4' energy: -62.209
flat angles P-C4'-P energy: -55.461
tors. eta vs tors. theta energy: -72.419
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -896.717215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.717215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.729126 (E_RNA)
where:
Base-Base interactions energy: -616.120
where: short stacking energy: -247.221
Base-Backbone interact. energy: -1.371
local terms energy: -286.238293
where:
bonds (distance) C4'-P energy: -52.246
bonds (distance) P-C4' energy: -56.446
flat angles C4'-P-C4' energy: -71.417
flat angles P-C4'-P energy: -46.545
tors. eta vs tors. theta energy: -59.584
Dist. restrs. and SS energy: 7.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -894.218645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.218645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.616115 (E_RNA)
where:
Base-Base interactions energy: -586.387
where: short stacking energy: -285.282
Base-Backbone interact. energy: -0.255
local terms energy: -307.973876
where:
bonds (distance) C4'-P energy: -60.565
bonds (distance) P-C4' energy: -59.327
flat angles C4'-P-C4' energy: -58.586
flat angles P-C4'-P energy: -52.705
tors. eta vs tors. theta energy: -76.791
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -820.031364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.031364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.506404 (E_RNA)
where:
Base-Base interactions energy: -543.255
where: short stacking energy: -228.827
Base-Backbone interact. energy: 0.021
local terms energy: -277.272671
where:
bonds (distance) C4'-P energy: -56.546
bonds (distance) P-C4' energy: -50.264
flat angles C4'-P-C4' energy: -72.013
flat angles P-C4'-P energy: -42.181
tors. eta vs tors. theta energy: -56.269
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -795.676646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.676646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.337778 (E_RNA)
where:
Base-Base interactions energy: -536.297
where: short stacking energy: -236.632
Base-Backbone interact. energy: -1.673
local terms energy: -269.368306
where:
bonds (distance) C4'-P energy: -65.375
bonds (distance) P-C4' energy: -63.632
flat angles C4'-P-C4' energy: -51.790
flat angles P-C4'-P energy: -27.914
tors. eta vs tors. theta energy: -60.658
Dist. restrs. and SS energy: 11.661 (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: 3
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -701.013466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.013466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.243474 (E_RNA)
where:
Base-Base interactions energy: -470.113
where: short stacking energy: -200.422
Base-Backbone interact. energy: 5.602
local terms energy: -239.732169
where:
bonds (distance) C4'-P energy: -50.105
bonds (distance) P-C4' energy: -64.506
flat angles C4'-P-C4' energy: -58.718
flat angles P-C4'-P energy: -29.676
tors. eta vs tors. theta energy: -36.727
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: 10, replica: 9
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -656.284924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.284924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.579287 (E_RNA)
where:
Base-Base interactions energy: -427.928
where: short stacking energy: -177.678
Base-Backbone interact. energy: 4.663
local terms energy: -235.314809
where:
bonds (distance) C4'-P energy: -51.886
bonds (distance) P-C4' energy: -56.619
flat angles C4'-P-C4' energy: -65.913
flat angles P-C4'-P energy: -38.856
tors. eta vs tors. theta energy: -22.041
Dist. restrs. and SS energy: 2.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -1070.250594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.250594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.848669 (E_RNA)
where:
Base-Base interactions energy: -719.837
where: short stacking energy: -310.266
Base-Backbone interact. energy: -0.250
local terms energy: -350.761800
where:
bonds (distance) C4'-P energy: -67.957
bonds (distance) P-C4' energy: -78.891
flat angles C4'-P-C4' energy: -76.384
flat angles P-C4'-P energy: -46.878
tors. eta vs tors. theta energy: -80.652
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -1018.220385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.220385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.634696 (E_RNA)
where:
Base-Base interactions energy: -692.834
where: short stacking energy: -304.072
Base-Backbone interact. energy: -0.705
local terms energy: -333.095769
where:
bonds (distance) C4'-P energy: -56.419
bonds (distance) P-C4' energy: -69.115
flat angles C4'-P-C4' energy: -73.392
flat angles P-C4'-P energy: -49.531
tors. eta vs tors. theta energy: -84.638
Dist. restrs. and SS energy: 8.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -977.749485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.749485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.083259 (E_RNA)
where:
Base-Base interactions energy: -656.210
where: short stacking energy: -295.404
Base-Backbone interact. energy: 1.448
local terms energy: -324.341725
where:
bonds (distance) C4'-P energy: -61.605
bonds (distance) P-C4' energy: -66.846
flat angles C4'-P-C4' energy: -67.642
flat angles P-C4'-P energy: -43.046
tors. eta vs tors. theta energy: -85.203
Dist. restrs. and SS energy: 1.334 (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: 4
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -985.591451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.591451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.171068 (E_RNA)
where:
Base-Base interactions energy: -683.865
where: short stacking energy: -300.892
Base-Backbone interact. energy: 0.285
local terms energy: -302.590761
where:
bonds (distance) C4'-P energy: -64.973
bonds (distance) P-C4' energy: -62.475
flat angles C4'-P-C4' energy: -58.511
flat angles P-C4'-P energy: -38.985
tors. eta vs tors. theta energy: -77.648
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -916.140381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.140381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.562639 (E_RNA)
where:
Base-Base interactions energy: -609.485
where: short stacking energy: -286.178
Base-Backbone interact. energy: -0.692
local terms energy: -306.736225
where:
bonds (distance) C4'-P energy: -48.319
bonds (distance) P-C4' energy: -59.466
flat angles C4'-P-C4' energy: -75.367
flat angles P-C4'-P energy: -47.971
tors. eta vs tors. theta energy: -75.614
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -876.206121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.206121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.059504 (E_RNA)
where:
Base-Base interactions energy: -615.623
where: short stacking energy: -254.676
Base-Backbone interact. energy: -1.624
local terms energy: -265.813021
where:
bonds (distance) C4'-P energy: -53.764
bonds (distance) P-C4' energy: -58.847
flat angles C4'-P-C4' energy: -50.649
flat angles P-C4'-P energy: -35.335
tors. eta vs tors. theta energy: -67.219
Dist. restrs. and SS energy: 6.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -816.077953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.077953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.272481 (E_RNA)
where:
Base-Base interactions energy: -545.834
where: short stacking energy: -228.963
Base-Backbone interact. energy: -0.285
local terms energy: -283.153546
where:
bonds (distance) C4'-P energy: -48.679
bonds (distance) P-C4' energy: -69.005
flat angles C4'-P-C4' energy: -67.897
flat angles P-C4'-P energy: -43.325
tors. eta vs tors. theta energy: -54.248
Dist. restrs. and SS energy: 13.195 (S_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: 30
Temperature: 1.250000
Total energy: -764.120665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.120665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.277034 (E_RNA)
where:
Base-Base interactions energy: -518.531
where: short stacking energy: -210.052
Base-Backbone interact. energy: 0.937
local terms energy: -247.683050
where:
bonds (distance) C4'-P energy: -54.695
bonds (distance) P-C4' energy: -59.250
flat angles C4'-P-C4' energy: -61.306
flat angles P-C4'-P energy: -26.814
tors. eta vs tors. theta energy: -45.618
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -709.726220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.726220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.579722 (E_RNA)
where:
Base-Base interactions energy: -481.457
where: short stacking energy: -188.730
Base-Backbone interact. energy: -2.081
local terms energy: -228.041621
where:
bonds (distance) C4'-P energy: -45.115
bonds (distance) P-C4' energy: -58.076
flat angles C4'-P-C4' energy: -55.597
flat angles P-C4'-P energy: -33.208
tors. eta vs tors. theta energy: -36.046
Dist. restrs. and SS energy: 1.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -698.552831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.552831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.392167 (E_RNA)
where:
Base-Base interactions energy: -455.314
where: short stacking energy: -208.538
Base-Backbone interact. energy: 4.086
local terms energy: -250.164314
where:
bonds (distance) C4'-P energy: -47.323
bonds (distance) P-C4' energy: -59.616
flat angles C4'-P-C4' energy: -54.173
flat angles P-C4'-P energy: -44.707
tors. eta vs tors. theta energy: -44.346
Dist. restrs. and SS energy: 2.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -1061.792143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.792143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.126521 (E_RNA)
where:
Base-Base interactions energy: -709.452
where: short stacking energy: -323.793
Base-Backbone interact. energy: -0.575
local terms energy: -352.099440
where:
bonds (distance) C4'-P energy: -69.021
bonds (distance) P-C4' energy: -73.773
flat angles C4'-P-C4' energy: -72.438
flat angles P-C4'-P energy: -42.199
tors. eta vs tors. theta energy: -94.668
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -1018.132566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.132566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.790160 (E_RNA)
where:
Base-Base interactions energy: -714.620
where: short stacking energy: -313.100
Base-Backbone interact. energy: -1.029
local terms energy: -313.141416
where:
bonds (distance) C4'-P energy: -63.670
bonds (distance) P-C4' energy: -65.791
flat angles C4'-P-C4' energy: -62.346
flat angles P-C4'-P energy: -45.368
tors. eta vs tors. theta energy: -75.967
Dist. restrs. and SS energy: 10.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -976.319888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.319888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.070143 (E_RNA)
where:
Base-Base interactions energy: -649.620
where: short stacking energy: -297.538
Base-Backbone interact. energy: -0.428
local terms energy: -327.021955
where:
bonds (distance) C4'-P energy: -71.420
bonds (distance) P-C4' energy: -67.600
flat angles C4'-P-C4' energy: -67.654
flat angles P-C4'-P energy: -42.624
tors. eta vs tors. theta energy: -77.724
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -1018.028046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.028046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.554420 (E_RNA)
where:
Base-Base interactions energy: -689.256
where: short stacking energy: -314.636
Base-Backbone interact. energy: -0.743
local terms energy: -328.555656
where:
bonds (distance) C4'-P energy: -55.671
bonds (distance) P-C4' energy: -68.690
flat angles C4'-P-C4' energy: -66.471
flat angles P-C4'-P energy: -48.312
tors. eta vs tors. theta energy: -89.412
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -899.356877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.356877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.831565 (E_RNA)
where:
Base-Base interactions energy: -596.609
where: short stacking energy: -271.683
Base-Backbone interact. energy: 0.160
local terms energy: -303.382689
where:
bonds (distance) C4'-P energy: -50.333
bonds (distance) P-C4' energy: -66.674
flat angles C4'-P-C4' energy: -80.329
flat angles P-C4'-P energy: -45.015
tors. eta vs tors. theta energy: -61.032
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -856.568191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.568191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.150343 (E_RNA)
where:
Base-Base interactions energy: -585.044
where: short stacking energy: -242.263
Base-Backbone interact. energy: -0.941
local terms energy: -277.165798
where:
bonds (distance) C4'-P energy: -56.628
bonds (distance) P-C4' energy: -65.144
flat angles C4'-P-C4' energy: -65.570
flat angles P-C4'-P energy: -32.023
tors. eta vs tors. theta energy: -57.800
Dist. restrs. and SS energy: 6.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -827.436931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.436931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.149169 (E_RNA)
where:
Base-Base interactions energy: -568.317
where: short stacking energy: -248.906
Base-Backbone interact. energy: -1.511
local terms energy: -268.905716
where:
bonds (distance) C4'-P energy: -48.341
bonds (distance) P-C4' energy: -58.129
flat angles C4'-P-C4' energy: -61.290
flat angles P-C4'-P energy: -41.306
tors. eta vs tors. theta energy: -59.841
Dist. restrs. and SS energy: 9.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -781.114626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.114626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.787063 (E_RNA)
where:
Base-Base interactions energy: -505.726
where: short stacking energy: -235.758
Base-Backbone interact. energy: -1.294
local terms energy: -279.768042
where:
bonds (distance) C4'-P energy: -51.245
bonds (distance) P-C4' energy: -62.529
flat angles C4'-P-C4' energy: -62.385
flat angles P-C4'-P energy: -36.741
tors. eta vs tors. theta energy: -66.868
Dist. restrs. and SS energy: 5.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -736.673596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.673596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.523762 (E_RNA)
where:
Base-Base interactions energy: -511.733
where: short stacking energy: -204.549
Base-Backbone interact. energy: -1.222
local terms energy: -227.569493
where:
bonds (distance) C4'-P energy: -44.899
bonds (distance) P-C4' energy: -50.296
flat angles C4'-P-C4' energy: -63.628
flat angles P-C4'-P energy: -31.577
tors. eta vs tors. theta energy: -37.169
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: 10, replica: 3
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -692.902916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.902916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.453480 (E_RNA)
where:
Base-Base interactions energy: -466.095
where: short stacking energy: -192.646
Base-Backbone interact. energy: 0.343
local terms energy: -232.701326
where:
bonds (distance) C4'-P energy: -46.587
bonds (distance) P-C4' energy: -61.026
flat angles C4'-P-C4' energy: -47.136
flat angles P-C4'-P energy: -37.718
tors. eta vs tors. theta energy: -40.234
Dist. restrs. and SS energy: 5.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -1062.296476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.296476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.574328 (E_RNA)
where:
Base-Base interactions energy: -710.506
where: short stacking energy: -343.597
Base-Backbone interact. energy: -0.165
local terms energy: -351.902413
where:
bonds (distance) C4'-P energy: -59.831
bonds (distance) P-C4' energy: -74.185
flat angles C4'-P-C4' energy: -75.771
flat angles P-C4'-P energy: -50.131
tors. eta vs tors. theta energy: -91.984
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -1023.976084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.976084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.200439 (E_RNA)
where:
Base-Base interactions energy: -699.588
where: short stacking energy: -304.883
Base-Backbone interact. energy: -0.942
local terms energy: -333.670928
where:
bonds (distance) C4'-P energy: -60.070
bonds (distance) P-C4' energy: -68.043
flat angles C4'-P-C4' energy: -76.495
flat angles P-C4'-P energy: -51.639
tors. eta vs tors. theta energy: -77.423
Dist. restrs. and SS energy: 10.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -1044.440455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.440455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.609687 (E_RNA)
where:
Base-Base interactions energy: -729.056
where: short stacking energy: -317.701
Base-Backbone interact. energy: -2.685
local terms energy: -312.868439
where:
bonds (distance) C4'-P energy: -59.100
bonds (distance) P-C4' energy: -59.532
flat angles C4'-P-C4' energy: -75.012
flat angles P-C4'-P energy: -39.167
tors. eta vs tors. theta energy: -80.058
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -947.777760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.777760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.348868 (E_RNA)
where:
Base-Base interactions energy: -637.944
where: short stacking energy: -290.343
Base-Backbone interact. energy: 2.526
local terms energy: -312.930097
where:
bonds (distance) C4'-P energy: -57.017
bonds (distance) P-C4' energy: -59.642
flat angles C4'-P-C4' energy: -71.031
flat angles P-C4'-P energy: -48.286
tors. eta vs tors. theta energy: -76.953
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -899.951560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.951560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.323982 (E_RNA)
where:
Base-Base interactions energy: -593.251
where: short stacking energy: -240.860
Base-Backbone interact. energy: 0.687
local terms energy: -307.760210
where:
bonds (distance) C4'-P energy: -62.445
bonds (distance) P-C4' energy: -64.212
flat angles C4'-P-C4' energy: -69.944
flat angles P-C4'-P energy: -51.120
tors. eta vs tors. theta energy: -60.040
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -856.709173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.709173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.007373 (E_RNA)
where:
Base-Base interactions energy: -566.514
where: short stacking energy: -240.380
Base-Backbone interact. energy: -0.761
local terms energy: -295.732083
where:
bonds (distance) C4'-P energy: -55.660
bonds (distance) P-C4' energy: -59.277
flat angles C4'-P-C4' energy: -72.853
flat angles P-C4'-P energy: -44.417
tors. eta vs tors. theta energy: -63.525
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: 7, replica: 6
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -856.222486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.222486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.959291 (E_RNA)
where:
Base-Base interactions energy: -583.401
where: short stacking energy: -243.980
Base-Backbone interact. energy: -0.716
local terms energy: -282.841931
where:
bonds (distance) C4'-P energy: -52.172
bonds (distance) P-C4' energy: -58.879
flat angles C4'-P-C4' energy: -55.595
flat angles P-C4'-P energy: -51.590
tors. eta vs tors. theta energy: -64.605
Dist. restrs. and SS energy: 10.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -769.795564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.795564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.468155 (E_RNA)
where:
Base-Base interactions energy: -532.052
where: short stacking energy: -234.459
Base-Backbone interact. energy: 3.046
local terms energy: -242.393067
where:
bonds (distance) C4'-P energy: -56.351
bonds (distance) P-C4' energy: -50.121
flat angles C4'-P-C4' energy: -47.253
flat angles P-C4'-P energy: -39.658
tors. eta vs tors. theta energy: -49.010
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -742.311570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.311570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.817599 (E_RNA)
where:
Base-Base interactions energy: -514.626
where: short stacking energy: -219.562
Base-Backbone interact. energy: 2.970
local terms energy: -234.161513
where:
bonds (distance) C4'-P energy: -55.097
bonds (distance) P-C4' energy: -46.613
flat angles C4'-P-C4' energy: -48.083
flat angles P-C4'-P energy: -36.145
tors. eta vs tors. theta energy: -48.224
Dist. restrs. and SS energy: 3.506 (S_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: 32
Temperature: 1.350000
Total energy: -689.387790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.387790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.371821 (E_RNA)
where:
Base-Base interactions energy: -453.054
where: short stacking energy: -180.375
Base-Backbone interact. energy: 1.034
local terms energy: -242.351894
where:
bonds (distance) C4'-P energy: -43.164
bonds (distance) P-C4' energy: -63.262
flat angles C4'-P-C4' energy: -59.913
flat angles P-C4'-P energy: -37.687
tors. eta vs tors. theta energy: -38.326
Dist. restrs. and SS energy: 4.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -1096.295092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.295092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.596659 (E_RNA)
where:
Base-Base interactions energy: -746.818
where: short stacking energy: -349.230
Base-Backbone interact. energy: -1.067
local terms energy: -348.711127
where:
bonds (distance) C4'-P energy: -74.877
bonds (distance) P-C4' energy: -58.541
flat angles C4'-P-C4' energy: -67.133
flat angles P-C4'-P energy: -52.332
tors. eta vs tors. theta energy: -95.829
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -1067.278590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.278590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.600494 (E_RNA)
where:
Base-Base interactions energy: -739.606
where: short stacking energy: -324.708
Base-Backbone interact. energy: -0.628
local terms energy: -327.366558
where:
bonds (distance) C4'-P energy: -59.393
bonds (distance) P-C4' energy: -58.141
flat angles C4'-P-C4' energy: -78.982
flat angles P-C4'-P energy: -41.983
tors. eta vs tors. theta energy: -88.867
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -1002.458547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.458547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.346240 (E_RNA)
where:
Base-Base interactions energy: -688.828
where: short stacking energy: -295.760
Base-Backbone interact. energy: -2.091
local terms energy: -320.427359
where:
bonds (distance) C4'-P energy: -62.489
bonds (distance) P-C4' energy: -63.994
flat angles C4'-P-C4' energy: -65.014
flat angles P-C4'-P energy: -53.903
tors. eta vs tors. theta energy: -75.027
Dist. restrs. and SS energy: 8.888 (S_DIST_RNA)
chem. 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: -984.606463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.606463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.154680 (E_RNA)
where:
Base-Base interactions energy: -656.033
where: short stacking energy: -303.849
Base-Backbone interact. energy: -0.235
local terms energy: -328.886281
where:
bonds (distance) C4'-P energy: -53.500
bonds (distance) P-C4' energy: -73.879
flat angles C4'-P-C4' energy: -71.742
flat angles P-C4'-P energy: -47.082
tors. eta vs tors. theta energy: -82.684
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -939.973789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.973789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.523252 (E_RNA)
where:
Base-Base interactions energy: -631.254
where: short stacking energy: -300.828
Base-Backbone interact. energy: -0.807
local terms energy: -308.461405
where:
bonds (distance) C4'-P energy: -60.571
bonds (distance) P-C4' energy: -61.549
flat angles C4'-P-C4' energy: -63.121
flat angles P-C4'-P energy: -43.386
tors. eta vs tors. theta energy: -79.834
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -858.954611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.954611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.510333 (E_RNA)
where:
Base-Base interactions energy: -584.847
where: short stacking energy: -250.846
Base-Backbone interact. energy: -0.159
local terms energy: -283.504376
where:
bonds (distance) C4'-P energy: -53.188
bonds (distance) P-C4' energy: -70.621
flat angles C4'-P-C4' energy: -57.551
flat angles P-C4'-P energy: -41.077
tors. eta vs tors. theta energy: -61.068
Dist. restrs. and SS energy: 9.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -782.712870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.712870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.320225 (E_RNA)
where:
Base-Base interactions energy: -525.681
where: short stacking energy: -238.762
Base-Backbone interact. energy: 5.345
local terms energy: -266.983459
where:
bonds (distance) C4'-P energy: -60.073
bonds (distance) P-C4' energy: -64.038
flat angles C4'-P-C4' energy: -55.414
flat angles P-C4'-P energy: -33.594
tors. eta vs tors. theta energy: -53.864
Dist. restrs. and SS energy: 4.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -754.865274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.865274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.405789 (E_RNA)
where:
Base-Base interactions energy: -485.071
where: short stacking energy: -221.483
Base-Backbone interact. energy: -1.744
local terms energy: -270.685425
where:
bonds (distance) C4'-P energy: -57.807
bonds (distance) P-C4' energy: -58.096
flat angles C4'-P-C4' energy: -66.726
flat angles P-C4'-P energy: -37.777
tors. eta vs tors. theta energy: -50.279
Dist. restrs. and SS energy: 2.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -728.624455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.624455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.876207 (E_RNA)
where:
Base-Base interactions energy: -471.856
where: short stacking energy: -204.962
Base-Backbone interact. energy: -1.393
local terms energy: -257.626522
where:
bonds (distance) C4'-P energy: -53.235
bonds (distance) P-C4' energy: -55.811
flat angles C4'-P-C4' energy: -63.595
flat angles P-C4'-P energy: -37.266
tors. eta vs tors. theta energy: -47.719
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: 9
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -708.861575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.861575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.927502 (E_RNA)
where:
Base-Base interactions energy: -480.566
where: short stacking energy: -193.910
Base-Backbone interact. energy: 2.645
local terms energy: -236.006689
where:
bonds (distance) C4'-P energy: -47.009
bonds (distance) P-C4' energy: -47.891
flat angles C4'-P-C4' energy: -62.390
flat angles P-C4'-P energy: -42.476
tors. eta vs tors. theta energy: -36.241
Dist. restrs. and SS energy: 5.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -1101.335347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.335347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.463610 (E_RNA)
where:
Base-Base interactions energy: -750.372
where: short stacking energy: -334.350
Base-Backbone interact. energy: -0.496
local terms energy: -350.595180
where:
bonds (distance) C4'-P energy: -62.561
bonds (distance) P-C4' energy: -72.905
flat angles C4'-P-C4' energy: -75.341
flat angles P-C4'-P energy: -51.189
tors. eta vs tors. theta energy: -88.598
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -1091.567811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.567811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.808817 (E_RNA)
where:
Base-Base interactions energy: -737.701
where: short stacking energy: -339.947
Base-Backbone interact. energy: -3.155
local terms energy: -350.952695
where:
bonds (distance) C4'-P energy: -57.685
bonds (distance) P-C4' energy: -64.621
flat angles C4'-P-C4' energy: -78.247
flat angles P-C4'-P energy: -51.351
tors. eta vs tors. theta energy: -99.048
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -994.626873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.626873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.813747 (E_RNA)
where:
Base-Base interactions energy: -680.961
where: short stacking energy: -302.969
Base-Backbone interact. energy: -1.494
local terms energy: -320.358297
where:
bonds (distance) C4'-P energy: -49.904
bonds (distance) P-C4' energy: -65.045
flat angles C4'-P-C4' energy: -70.083
flat angles P-C4'-P energy: -58.771
tors. eta vs tors. theta energy: -76.555
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: 4, replica: 1
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -986.192994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.192994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.414149 (E_RNA)
where:
Base-Base interactions energy: -644.887
where: short stacking energy: -289.940
Base-Backbone interact. energy: -0.865
local terms energy: -340.662386
where:
bonds (distance) C4'-P energy: -67.883
bonds (distance) P-C4' energy: -68.097
flat angles C4'-P-C4' energy: -71.683
flat angles P-C4'-P energy: -53.102
tors. eta vs tors. theta energy: -79.897
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -914.279441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.279441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.038880 (E_RNA)
where:
Base-Base interactions energy: -620.406
where: short stacking energy: -244.996
Base-Backbone interact. energy: -0.408
local terms energy: -294.225338
where:
bonds (distance) C4'-P energy: -63.778
bonds (distance) P-C4' energy: -58.284
flat angles C4'-P-C4' energy: -67.466
flat angles P-C4'-P energy: -46.153
tors. eta vs tors. theta energy: -58.544
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -879.273848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.273848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.660254 (E_RNA)
where:
Base-Base interactions energy: -597.297
where: short stacking energy: -245.434
Base-Backbone interact. energy: -1.511
local terms energy: -288.852572
where:
bonds (distance) C4'-P energy: -58.028
bonds (distance) P-C4' energy: -65.712
flat angles C4'-P-C4' energy: -62.924
flat angles P-C4'-P energy: -43.473
tors. eta vs tors. theta energy: -58.716
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: 7, replica: 5
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -827.410239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.410239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.233892 (E_RNA)
where:
Base-Base interactions energy: -583.253
where: short stacking energy: -237.386
Base-Backbone interact. energy: 1.551
local terms energy: -250.532308
where:
bonds (distance) C4'-P energy: -49.780
bonds (distance) P-C4' energy: -43.844
flat angles C4'-P-C4' energy: -70.627
flat angles P-C4'-P energy: -31.420
tors. eta vs tors. theta energy: -54.862
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: 8, replica: 3
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -749.087758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.087758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.377350 (E_RNA)
where:
Base-Base interactions energy: -506.244
where: short stacking energy: -211.799
Base-Backbone interact. energy: -2.614
local terms energy: -243.518922
where:
bonds (distance) C4'-P energy: -50.106
bonds (distance) P-C4' energy: -37.429
flat angles C4'-P-C4' energy: -61.405
flat angles P-C4'-P energy: -53.200
tors. eta vs tors. theta energy: -41.378
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: 9, replica: 10
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -752.099293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.099293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.112305 (E_RNA)
where:
Base-Base interactions energy: -497.634
where: short stacking energy: -210.905
Base-Backbone interact. energy: -1.248
local terms energy: -254.230277
where:
bonds (distance) C4'-P energy: -60.147
bonds (distance) P-C4' energy: -44.070
flat angles C4'-P-C4' energy: -70.930
flat angles P-C4'-P energy: -38.565
tors. eta vs tors. theta energy: -40.519
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -711.662468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.662468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.348000 (E_RNA)
where:
Base-Base interactions energy: -468.422
where: short stacking energy: -190.622
Base-Backbone interact. energy: -4.094
local terms energy: -242.831495
where:
bonds (distance) C4'-P energy: -53.726
bonds (distance) P-C4' energy: -59.617
flat angles C4'-P-C4' energy: -56.866
flat angles P-C4'-P energy: -31.547
tors. eta vs tors. theta energy: -41.075
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: 1, replica: 7
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -1104.965027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.965027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.317437 (E_RNA)
where:
Base-Base interactions energy: -756.068
where: short stacking energy: -334.538
Base-Backbone interact. energy: -2.545
local terms energy: -346.704025
where:
bonds (distance) C4'-P energy: -64.758
bonds (distance) P-C4' energy: -64.359
flat angles C4'-P-C4' energy: -81.992
flat angles P-C4'-P energy: -47.779
tors. eta vs tors. theta energy: -87.815
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -1061.574176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.574176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.017982 (E_RNA)
where:
Base-Base interactions energy: -736.841
where: short stacking energy: -314.369
Base-Backbone interact. energy: -1.078
local terms energy: -324.098731
where:
bonds (distance) C4'-P energy: -60.934
bonds (distance) P-C4' energy: -60.386
flat angles C4'-P-C4' energy: -69.147
flat angles P-C4'-P energy: -41.495
tors. eta vs tors. theta energy: -92.137
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -973.091165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.091165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.305397 (E_RNA)
where:
Base-Base interactions energy: -660.625
where: short stacking energy: -290.544
Base-Backbone interact. energy: -0.135
local terms energy: -321.544981
where:
bonds (distance) C4'-P energy: -63.389
bonds (distance) P-C4' energy: -64.841
flat angles C4'-P-C4' energy: -66.564
flat angles P-C4'-P energy: -51.360
tors. eta vs tors. theta energy: -75.391
Dist. restrs. and SS energy: 9.214 (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: 1
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -950.421918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.421918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.220351 (E_RNA)
where:
Base-Base interactions energy: -625.331
where: short stacking energy: -285.486
Base-Backbone interact. energy: -1.586
local terms energy: -324.303876
where:
bonds (distance) C4'-P energy: -65.945
bonds (distance) P-C4' energy: -69.181
flat angles C4'-P-C4' energy: -68.058
flat angles P-C4'-P energy: -48.341
tors. eta vs tors. theta energy: -72.779
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -930.503382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.503382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.572444 (E_RNA)
where:
Base-Base interactions energy: -640.853
where: short stacking energy: -267.021
Base-Backbone interact. energy: -0.545
local terms energy: -289.174882
where:
bonds (distance) C4'-P energy: -65.847
bonds (distance) P-C4' energy: -59.161
flat angles C4'-P-C4' energy: -67.786
flat angles P-C4'-P energy: -39.210
tors. eta vs tors. theta energy: -57.171
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -859.268182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.268182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.950459 (E_RNA)
where:
Base-Base interactions energy: -592.489
where: short stacking energy: -258.379
Base-Backbone interact. energy: -0.466
local terms energy: -275.995034
where:
bonds (distance) C4'-P energy: -46.302
bonds (distance) P-C4' energy: -63.665
flat angles C4'-P-C4' energy: -59.652
flat angles P-C4'-P energy: -36.490
tors. eta vs tors. theta energy: -69.886
Dist. restrs. and SS energy: 9.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -799.848465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.848465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.307944 (E_RNA)
where:
Base-Base interactions energy: -533.137
where: short stacking energy: -234.629
Base-Backbone interact. energy: 0.605
local terms energy: -279.776592
where:
bonds (distance) C4'-P energy: -64.373
bonds (distance) P-C4' energy: -52.359
flat angles C4'-P-C4' energy: -62.981
flat angles P-C4'-P energy: -39.168
tors. eta vs tors. theta energy: -60.896
Dist. restrs. and SS energy: 12.459 (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: 10
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -794.248564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.248564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.402873 (E_RNA)
where:
Base-Base interactions energy: -528.658
where: short stacking energy: -248.889
Base-Backbone interact. energy: -1.530
local terms energy: -265.214479
where:
bonds (distance) C4'-P energy: -56.306
bonds (distance) P-C4' energy: -58.859
flat angles C4'-P-C4' energy: -54.609
flat angles P-C4'-P energy: -39.627
tors. eta vs tors. theta energy: -55.814
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -715.648611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.648611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.044213 (E_RNA)
where:
Base-Base interactions energy: -472.956
where: short stacking energy: -202.085
Base-Backbone interact. energy: -0.795
local terms energy: -247.463723
where:
bonds (distance) C4'-P energy: -53.749
bonds (distance) P-C4' energy: -55.654
flat angles C4'-P-C4' energy: -58.033
flat angles P-C4'-P energy: -41.220
tors. eta vs tors. theta energy: -38.808
Dist. restrs. and SS energy: 4.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -664.365165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.365165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.925834 (E_RNA)
where:
Base-Base interactions energy: -432.750
where: short stacking energy: -176.995
Base-Backbone interact. energy: 0.660
local terms energy: -235.835383
where:
bonds (distance) C4'-P energy: -51.558
bonds (distance) P-C4' energy: -55.168
flat angles C4'-P-C4' energy: -56.112
flat angles P-C4'-P energy: -32.041
tors. eta vs tors. theta energy: -40.957
Dist. restrs. and SS energy: 3.561 (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: 4
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -1085.683196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.683196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.041364 (E_RNA)
where:
Base-Base interactions energy: -733.954
where: short stacking energy: -321.876
Base-Backbone interact. energy: 1.397
local terms energy: -353.483916
where:
bonds (distance) C4'-P energy: -74.363
bonds (distance) P-C4' energy: -70.903
flat angles C4'-P-C4' energy: -71.191
flat angles P-C4'-P energy: -49.606
tors. eta vs tors. theta energy: -87.420
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -1101.400814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.400814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.816373 (E_RNA)
where:
Base-Base interactions energy: -744.054
where: short stacking energy: -326.889
Base-Backbone interact. energy: -0.534
local terms energy: -357.228831
where:
bonds (distance) C4'-P energy: -71.307
bonds (distance) P-C4' energy: -68.782
flat angles C4'-P-C4' energy: -75.512
flat angles P-C4'-P energy: -52.764
tors. eta vs tors. theta energy: -88.864
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -970.854332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.854332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.447375 (E_RNA)
where:
Base-Base interactions energy: -659.044
where: short stacking energy: -282.986
Base-Backbone interact. energy: -1.155
local terms energy: -318.248304
where:
bonds (distance) C4'-P energy: -67.837
bonds (distance) P-C4' energy: -61.388
flat angles C4'-P-C4' energy: -69.004
flat angles P-C4'-P energy: -50.535
tors. eta vs tors. theta energy: -69.484
Dist. restrs. and SS energy: 7.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -988.946352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.946352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.431610 (E_RNA)
where:
Base-Base interactions energy: -662.737
where: short stacking energy: -288.699
Base-Backbone interact. energy: -1.825
local terms energy: -324.869711
where:
bonds (distance) C4'-P energy: -69.303
bonds (distance) P-C4' energy: -66.446
flat angles C4'-P-C4' energy: -67.751
flat angles P-C4'-P energy: -50.166
tors. eta vs tors. theta energy: -71.204
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -913.566539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.566539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.418158 (E_RNA)
where:
Base-Base interactions energy: -625.110
where: short stacking energy: -287.054
Base-Backbone interact. energy: -0.576
local terms energy: -288.732716
where:
bonds (distance) C4'-P energy: -51.352
bonds (distance) P-C4' energy: -59.671
flat angles C4'-P-C4' energy: -63.261
flat angles P-C4'-P energy: -42.755
tors. eta vs tors. theta energy: -71.693
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -862.802882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.802882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.617000 (E_RNA)
where:
Base-Base interactions energy: -581.547
where: short stacking energy: -247.332
Base-Backbone interact. energy: -0.086
local terms energy: -286.983656
where:
bonds (distance) C4'-P energy: -52.118
bonds (distance) P-C4' energy: -69.224
flat angles C4'-P-C4' energy: -64.938
flat angles P-C4'-P energy: -41.127
tors. eta vs tors. theta energy: -59.577
Dist. restrs. and SS energy: 5.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -792.794029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.794029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.439385 (E_RNA)
where:
Base-Base interactions energy: -556.547
where: short stacking energy: -227.351
Base-Backbone interact. energy: 0.400
local terms energy: -244.291711
where:
bonds (distance) C4'-P energy: -50.996
bonds (distance) P-C4' energy: -63.933
flat angles C4'-P-C4' energy: -51.027
flat angles P-C4'-P energy: -37.832
tors. eta vs tors. theta energy: -40.504
Dist. restrs. and SS energy: 7.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -771.807694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.807694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.618097 (E_RNA)
where:
Base-Base interactions energy: -516.230
where: short stacking energy: -217.197
Base-Backbone interact. energy: 3.469
local terms energy: -262.115837
where:
bonds (distance) C4'-P energy: -60.549
bonds (distance) P-C4' energy: -55.342
flat angles C4'-P-C4' energy: -66.250
flat angles P-C4'-P energy: -34.250
tors. eta vs tors. theta energy: -45.725
Dist. restrs. and SS energy: 2.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -690.599681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.599681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.415961 (E_RNA)
where:
Base-Base interactions energy: -463.127
where: short stacking energy: -197.494
Base-Backbone interact. energy: 0.227
local terms energy: -228.516129
where:
bonds (distance) C4'-P energy: -49.596
bonds (distance) P-C4' energy: -55.027
flat angles C4'-P-C4' energy: -49.550
flat angles P-C4'-P energy: -34.625
tors. eta vs tors. theta energy: -39.719
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -719.163597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.163597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.337695 (E_RNA)
where:
Base-Base interactions energy: -486.986
where: short stacking energy: -190.095
Base-Backbone interact. energy: 2.119
local terms energy: -236.590016
where:
bonds (distance) C4'-P energy: -46.075
bonds (distance) P-C4' energy: -54.241
flat angles C4'-P-C4' energy: -65.030
flat angles P-C4'-P energy: -33.974
tors. eta vs tors. theta energy: -37.271
Dist. restrs. and SS energy: 2.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -1096.843147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.843147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.344043 (E_RNA)
where:
Base-Base interactions energy: -742.115
where: short stacking energy: -331.485
Base-Backbone interact. energy: 0.189
local terms energy: -355.418442
where:
bonds (distance) C4'-P energy: -66.744
bonds (distance) P-C4' energy: -61.086
flat angles C4'-P-C4' energy: -80.348
flat angles P-C4'-P energy: -56.714
tors. eta vs tors. theta energy: -90.526
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -1052.531668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.531668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.824327 (E_RNA)
where:
Base-Base interactions energy: -726.669
where: short stacking energy: -321.869
Base-Backbone interact. energy: 0.100
local terms energy: -326.255483
where:
bonds (distance) C4'-P energy: -61.880
bonds (distance) P-C4' energy: -64.739
flat angles C4'-P-C4' energy: -69.442
flat angles P-C4'-P energy: -43.469
tors. eta vs tors. theta energy: -86.725
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -963.572084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.572084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.768183 (E_RNA)
where:
Base-Base interactions energy: -647.847
where: short stacking energy: -279.307
Base-Backbone interact. energy: 0.646
local terms energy: -323.567164
where:
bonds (distance) C4'-P energy: -65.618
bonds (distance) P-C4' energy: -71.676
flat angles C4'-P-C4' energy: -70.936
flat angles P-C4'-P energy: -45.937
tors. eta vs tors. theta energy: -69.400
Dist. restrs. and SS energy: 7.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -999.072715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.072715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.006818 (E_RNA)
where:
Base-Base interactions energy: -659.858
where: short stacking energy: -300.630
Base-Backbone interact. energy: -1.551
local terms energy: -338.598375
where:
bonds (distance) C4'-P energy: -55.368
bonds (distance) P-C4' energy: -69.218
flat angles C4'-P-C4' energy: -66.237
flat angles P-C4'-P energy: -52.786
tors. eta vs tors. theta energy: -94.990
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -935.204930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.204930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.088699 (E_RNA)
where:
Base-Base interactions energy: -614.875
where: short stacking energy: -292.499
Base-Backbone interact. energy: -0.816
local terms energy: -320.397404
where:
bonds (distance) C4'-P energy: -65.372
bonds (distance) P-C4' energy: -57.002
flat angles C4'-P-C4' energy: -67.524
flat angles P-C4'-P energy: -50.395
tors. eta vs tors. theta energy: -80.105
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -857.184637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.184637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.118939 (E_RNA)
where:
Base-Base interactions energy: -548.133
where: short stacking energy: -226.946
Base-Backbone interact. energy: 0.599
local terms energy: -320.585161
where:
bonds (distance) C4'-P energy: -70.506
bonds (distance) P-C4' energy: -74.464
flat angles C4'-P-C4' energy: -72.087
flat angles P-C4'-P energy: -38.727
tors. eta vs tors. theta energy: -64.801
Dist. restrs. and SS energy: 10.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -769.918334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.918334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.898291 (E_RNA)
where:
Base-Base interactions energy: -501.374
where: short stacking energy: -219.595
Base-Backbone interact. energy: 1.162
local terms energy: -281.686371
where:
bonds (distance) C4'-P energy: -61.322
bonds (distance) P-C4' energy: -67.727
flat angles C4'-P-C4' energy: -64.022
flat angles P-C4'-P energy: -38.097
tors. eta vs tors. theta energy: -50.518
Dist. restrs. and SS energy: 11.980 (S_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: 37
Temperature: 1.250000
Total energy: -733.554577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.554577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.666189 (E_RNA)
where:
Base-Base interactions energy: -496.842
where: short stacking energy: -224.594
Base-Backbone interact. energy: 0.927
local terms energy: -242.751772
where:
bonds (distance) C4'-P energy: -47.943
bonds (distance) P-C4' energy: -50.852
flat angles C4'-P-C4' energy: -63.433
flat angles P-C4'-P energy: -39.888
tors. eta vs tors. theta energy: -40.636
Dist. restrs. and SS energy: 5.112 (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: 9
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -726.422763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.422763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.962454 (E_RNA)
where:
Base-Base interactions energy: -460.883
where: short stacking energy: -191.851
Base-Backbone interact. energy: 0.460
local terms energy: -266.539289
where:
bonds (distance) C4'-P energy: -59.552
bonds (distance) P-C4' energy: -66.864
flat angles C4'-P-C4' energy: -54.721
flat angles P-C4'-P energy: -40.291
tors. eta vs tors. theta energy: -45.110
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -705.959990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.959990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.263217 (E_RNA)
where:
Base-Base interactions energy: -464.381
where: short stacking energy: -206.974
Base-Backbone interact. energy: 4.717
local terms energy: -248.599142
where:
bonds (distance) C4'-P energy: -56.018
bonds (distance) P-C4' energy: -56.693
flat angles C4'-P-C4' energy: -65.498
flat angles P-C4'-P energy: -39.421
tors. eta vs tors. theta energy: -30.969
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: 1, replica: 7
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -1122.759229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.759229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.984851 (E_RNA)
where:
Base-Base interactions energy: -764.725
where: short stacking energy: -345.276
Base-Backbone interact. energy: -2.447
local terms energy: -355.812885
where:
bonds (distance) C4'-P energy: -64.349
bonds (distance) P-C4' energy: -61.906
flat angles C4'-P-C4' energy: -73.550
flat angles P-C4'-P energy: -60.867
tors. eta vs tors. theta energy: -95.140
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -1083.410832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.410832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.976101 (E_RNA)
where:
Base-Base interactions energy: -714.531
where: short stacking energy: -338.852
Base-Backbone interact. energy: -0.122
local terms energy: -369.322579
where:
bonds (distance) C4'-P energy: -58.486
bonds (distance) P-C4' energy: -73.984
flat angles C4'-P-C4' energy: -72.723
flat angles P-C4'-P energy: -58.587
tors. eta vs tors. theta energy: -105.543
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -1029.098342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.098342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.386529 (E_RNA)
where:
Base-Base interactions energy: -679.922
where: short stacking energy: -282.468
Base-Backbone interact. energy: -0.552
local terms energy: -348.912607
where:
bonds (distance) C4'-P energy: -69.926
bonds (distance) P-C4' energy: -72.846
flat angles C4'-P-C4' energy: -69.121
flat angles P-C4'-P energy: -53.538
tors. eta vs tors. theta energy: -83.482
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -957.368528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.368528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.138487 (E_RNA)
where:
Base-Base interactions energy: -652.823
where: short stacking energy: -292.941
Base-Backbone interact. energy: -0.457
local terms energy: -311.857915
where:
bonds (distance) C4'-P energy: -60.326
bonds (distance) P-C4' energy: -63.511
flat angles C4'-P-C4' energy: -73.351
flat angles P-C4'-P energy: -37.297
tors. eta vs tors. theta energy: -77.372
Dist. restrs. and SS energy: 7.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -911.942357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.942357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.256935 (E_RNA)
where:
Base-Base interactions energy: -616.406
where: short stacking energy: -279.955
Base-Backbone interact. energy: -0.323
local terms energy: -295.528165
where:
bonds (distance) C4'-P energy: -55.391
bonds (distance) P-C4' energy: -71.932
flat angles C4'-P-C4' energy: -56.171
flat angles P-C4'-P energy: -47.851
tors. eta vs tors. theta energy: -64.183
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -882.856467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.856467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.239702 (E_RNA)
where:
Base-Base interactions energy: -613.866
where: short stacking energy: -255.261
Base-Backbone interact. energy: 2.207
local terms energy: -280.580153
where:
bonds (distance) C4'-P energy: -62.783
bonds (distance) P-C4' energy: -60.870
flat angles C4'-P-C4' energy: -66.752
flat angles P-C4'-P energy: -40.670
tors. eta vs tors. theta energy: -49.506
Dist. restrs. and SS energy: 9.383 (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: 5
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -784.418653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.418653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.852187 (E_RNA)
where:
Base-Base interactions energy: -535.212
where: short stacking energy: -235.455
Base-Backbone interact. energy: 0.342
local terms energy: -258.982159
where:
bonds (distance) C4'-P energy: -60.628
bonds (distance) P-C4' energy: -61.792
flat angles C4'-P-C4' energy: -59.382
flat angles P-C4'-P energy: -26.948
tors. eta vs tors. theta energy: -50.231
Dist. restrs. and SS energy: 9.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -733.394483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.394483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.230964 (E_RNA)
where:
Base-Base interactions energy: -480.126
where: short stacking energy: -218.107
Base-Backbone interact. energy: 2.926
local terms energy: -258.031060
where:
bonds (distance) C4'-P energy: -60.357
bonds (distance) P-C4' energy: -57.560
flat angles C4'-P-C4' energy: -63.247
flat angles P-C4'-P energy: -32.701
tors. eta vs tors. theta energy: -44.167
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: 9, replica: 3
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -719.435562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.435562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.436148 (E_RNA)
where:
Base-Base interactions energy: -490.989
where: short stacking energy: -222.500
Base-Backbone interact. energy: 0.913
local terms energy: -231.360546
where:
bonds (distance) C4'-P energy: -46.040
bonds (distance) P-C4' energy: -60.409
flat angles C4'-P-C4' energy: -58.171
flat angles P-C4'-P energy: -20.540
tors. eta vs tors. theta energy: -46.202
Dist. restrs. and SS energy: 2.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -676.003983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.003983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.697065 (E_RNA)
where:
Base-Base interactions energy: -438.435
where: short stacking energy: -170.205
Base-Backbone interact. energy: 5.837
local terms energy: -247.099129
where:
bonds (distance) C4'-P energy: -59.864
bonds (distance) P-C4' energy: -63.278
flat angles C4'-P-C4' energy: -43.917
flat angles P-C4'-P energy: -42.083
tors. eta vs tors. theta energy: -37.958
Dist. restrs. and SS energy: 3.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -1111.312367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.312367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.512715 (E_RNA)
where:
Base-Base interactions energy: -763.972
where: short stacking energy: -349.086
Base-Backbone interact. energy: -1.070
local terms energy: -346.471090
where:
bonds (distance) C4'-P energy: -60.765
bonds (distance) P-C4' energy: -69.222
flat angles C4'-P-C4' energy: -69.960
flat angles P-C4'-P energy: -51.359
tors. eta vs tors. theta energy: -95.165
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -1078.078750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.078750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.552227 (E_RNA)
where:
Base-Base interactions energy: -724.498
where: short stacking energy: -321.347
Base-Backbone interact. energy: 0.013
local terms energy: -354.067293
where:
bonds (distance) C4'-P energy: -61.322
bonds (distance) P-C4' energy: -61.611
flat angles C4'-P-C4' energy: -72.251
flat angles P-C4'-P energy: -59.563
tors. eta vs tors. theta energy: -99.320
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -1010.634342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.634342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.440500 (E_RNA)
where:
Base-Base interactions energy: -672.883
where: short stacking energy: -306.932
Base-Backbone interact. energy: 0.791
local terms energy: -339.348213
where:
bonds (distance) C4'-P energy: -57.028
bonds (distance) P-C4' energy: -68.323
flat angles C4'-P-C4' energy: -76.476
flat angles P-C4'-P energy: -52.940
tors. eta vs tors. theta energy: -84.582
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -966.483778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.483778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.299260 (E_RNA)
where:
Base-Base interactions energy: -667.489
where: short stacking energy: -300.082
Base-Backbone interact. energy: 2.839
local terms energy: -309.649871
where:
bonds (distance) C4'-P energy: -55.955
bonds (distance) P-C4' energy: -66.619
flat angles C4'-P-C4' energy: -73.416
flat angles P-C4'-P energy: -36.812
tors. eta vs tors. theta energy: -76.849
Dist. restrs. and SS energy: 7.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -925.529118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.529118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.072371 (E_RNA)
where:
Base-Base interactions energy: -602.337
where: short stacking energy: -262.703
Base-Backbone interact. energy: -0.880
local terms energy: -322.855740
where:
bonds (distance) C4'-P energy: -61.864
bonds (distance) P-C4' energy: -71.270
flat angles C4'-P-C4' energy: -70.112
flat angles P-C4'-P energy: -47.344
tors. eta vs tors. theta energy: -72.266
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -868.954069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.954069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.942012 (E_RNA)
where:
Base-Base interactions energy: -601.941
where: short stacking energy: -256.205
Base-Backbone interact. energy: -1.635
local terms energy: -274.366670
where:
bonds (distance) C4'-P energy: -56.848
bonds (distance) P-C4' energy: -62.140
flat angles C4'-P-C4' energy: -50.600
flat angles P-C4'-P energy: -37.252
tors. eta vs tors. theta energy: -67.527
Dist. restrs. and SS energy: 8.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -818.534078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.534078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.740991 (E_RNA)
where:
Base-Base interactions energy: -555.203
where: short stacking energy: -263.866
Base-Backbone interact. energy: -0.813
local terms energy: -269.792038
where:
bonds (distance) C4'-P energy: -45.002
bonds (distance) P-C4' energy: -56.950
flat angles C4'-P-C4' energy: -64.752
flat angles P-C4'-P energy: -34.596
tors. eta vs tors. theta energy: -68.493
Dist. restrs. and SS energy: 7.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -757.908428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.908428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.820376 (E_RNA)
where:
Base-Base interactions energy: -496.385
where: short stacking energy: -207.565
Base-Backbone interact. energy: 0.642
local terms energy: -263.606685
where:
bonds (distance) C4'-P energy: -57.887
bonds (distance) P-C4' energy: -67.356
flat angles C4'-P-C4' energy: -68.311
flat angles P-C4'-P energy: -26.643
tors. eta vs tors. theta energy: -43.410
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -709.978733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.978733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.718699 (E_RNA)
where:
Base-Base interactions energy: -460.514
where: short stacking energy: -208.799
Base-Backbone interact. energy: -0.313
local terms energy: -256.891558
where:
bonds (distance) C4'-P energy: -55.073
bonds (distance) P-C4' energy: -61.450
flat angles C4'-P-C4' energy: -58.720
flat angles P-C4'-P energy: -39.996
tors. eta vs tors. theta energy: -41.653
Dist. restrs. and SS energy: 7.740 (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: 9
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -715.969500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.969500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.353981 (E_RNA)
where:
Base-Base interactions energy: -497.049
where: short stacking energy: -198.433
Base-Backbone interact. energy: 3.816
local terms energy: -225.172481
where:
bonds (distance) C4'-P energy: -50.453
bonds (distance) P-C4' energy: -50.432
flat angles C4'-P-C4' energy: -43.186
flat angles P-C4'-P energy: -39.306
tors. eta vs tors. theta energy: -41.796
Dist. restrs. and SS energy: 2.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -1101.928955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.928955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.343141 (E_RNA)
where:
Base-Base interactions energy: -735.933
where: short stacking energy: -321.396
Base-Backbone interact. energy: -0.833
local terms energy: -365.577749
where:
bonds (distance) C4'-P energy: -67.625
bonds (distance) P-C4' energy: -72.539
flat angles C4'-P-C4' energy: -78.604
flat angles P-C4'-P energy: -52.997
tors. eta vs tors. theta energy: -93.813
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -1106.920794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.920794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.286194 (E_RNA)
where:
Base-Base interactions energy: -746.102
where: short stacking energy: -352.906
Base-Backbone interact. energy: -1.520
local terms energy: -359.664041
where:
bonds (distance) C4'-P energy: -60.907
bonds (distance) P-C4' energy: -69.721
flat angles C4'-P-C4' energy: -74.553
flat angles P-C4'-P energy: -50.963
tors. eta vs tors. theta energy: -103.520
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -996.019228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.019228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.383709 (E_RNA)
where:
Base-Base interactions energy: -683.283
where: short stacking energy: -306.743
Base-Backbone interact. energy: 0.271
local terms energy: -313.449085
where:
bonds (distance) C4'-P energy: -57.616
bonds (distance) P-C4' energy: -63.909
flat angles C4'-P-C4' energy: -73.002
flat angles P-C4'-P energy: -38.837
tors. eta vs tors. theta energy: -80.084
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -974.083622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.083622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.079171 (E_RNA)
where:
Base-Base interactions energy: -681.108
where: short stacking energy: -297.362
Base-Backbone interact. energy: 0.600
local terms energy: -294.571293
where:
bonds (distance) C4'-P energy: -57.191
bonds (distance) P-C4' energy: -66.339
flat angles C4'-P-C4' energy: -65.942
flat angles P-C4'-P energy: -34.149
tors. eta vs tors. theta energy: -70.950
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -935.490890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.490890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.747522 (E_RNA)
where:
Base-Base interactions energy: -637.051
where: short stacking energy: -299.964
Base-Backbone interact. energy: -0.963
local terms energy: -297.733603
where:
bonds (distance) C4'-P energy: -55.748
bonds (distance) P-C4' energy: -54.525
flat angles C4'-P-C4' energy: -61.562
flat angles P-C4'-P energy: -39.479
tors. eta vs tors. theta energy: -86.420
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -897.259260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.259260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.949391 (E_RNA)
where:
Base-Base interactions energy: -594.403
where: short stacking energy: -267.885
Base-Backbone interact. energy: 2.056
local terms energy: -317.650169
where:
bonds (distance) C4'-P energy: -65.594
bonds (distance) P-C4' energy: -71.391
flat angles C4'-P-C4' energy: -69.900
flat angles P-C4'-P energy: -43.090
tors. eta vs tors. theta energy: -67.674
Dist. restrs. and SS energy: 12.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -809.025959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.025959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.857955 (E_RNA)
where:
Base-Base interactions energy: -546.823
where: short stacking energy: -226.166
Base-Backbone interact. energy: -0.512
local terms energy: -267.523229
where:
bonds (distance) C4'-P energy: -53.441
bonds (distance) P-C4' energy: -57.808
flat angles C4'-P-C4' energy: -65.613
flat angles P-C4'-P energy: -45.788
tors. eta vs tors. theta energy: -44.873
Dist. restrs. and SS energy: 5.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -737.063456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.063456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.336781 (E_RNA)
where:
Base-Base interactions energy: -496.193
where: short stacking energy: -211.362
Base-Backbone interact. energy: 5.098
local terms energy: -251.860966
where:
bonds (distance) C4'-P energy: -48.901
bonds (distance) P-C4' energy: -63.286
flat angles C4'-P-C4' energy: -57.716
flat angles P-C4'-P energy: -37.038
tors. eta vs tors. theta energy: -44.921
Dist. restrs. and SS energy: 4.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.619 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -748.952210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.952210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.033814 (E_RNA)
where:
Base-Base interactions energy: -500.771
where: short stacking energy: -222.372
Base-Backbone interact. energy: -1.356
local terms energy: -249.907207
where:
bonds (distance) C4'-P energy: -58.381
bonds (distance) P-C4' energy: -37.399
flat angles C4'-P-C4' energy: -52.627
flat angles P-C4'-P energy: -50.827
tors. eta vs tors. theta energy: -50.673
Dist. restrs. and SS energy: 3.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -675.265355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.265355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.572263 (E_RNA)
where:
Base-Base interactions energy: -442.098
where: short stacking energy: -201.797
Base-Backbone interact. energy: -0.210
local terms energy: -236.264284
where:
bonds (distance) C4'-P energy: -49.322
bonds (distance) P-C4' energy: -58.037
flat angles C4'-P-C4' energy: -50.491
flat angles P-C4'-P energy: -31.968
tors. eta vs tors. theta energy: -46.446
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: 1, replica: 7
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -1093.898778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.898778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.170786 (E_RNA)
where:
Base-Base interactions energy: -727.618
where: short stacking energy: -324.036
Base-Backbone interact. energy: -2.718
local terms energy: -363.835090
where:
bonds (distance) C4'-P energy: -61.832
bonds (distance) P-C4' energy: -76.212
flat angles C4'-P-C4' energy: -79.751
flat angles P-C4'-P energy: -52.620
tors. eta vs tors. theta energy: -93.419
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -1115.788247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.788247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.149831 (E_RNA)
where:
Base-Base interactions energy: -766.862
where: short stacking energy: -344.248
Base-Backbone interact. energy: -1.090
local terms energy: -348.197665
where:
bonds (distance) C4'-P energy: -58.265
bonds (distance) P-C4' energy: -66.567
flat angles C4'-P-C4' energy: -76.940
flat angles P-C4'-P energy: -53.193
tors. eta vs tors. theta energy: -93.234
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -977.166447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.166447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.609995 (E_RNA)
where:
Base-Base interactions energy: -668.678
where: short stacking energy: -291.625
Base-Backbone interact. energy: 0.207
local terms energy: -309.139916
where:
bonds (distance) C4'-P energy: -56.360
bonds (distance) P-C4' energy: -64.920
flat angles C4'-P-C4' energy: -71.112
flat angles P-C4'-P energy: -45.467
tors. eta vs tors. theta energy: -71.281
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -970.336098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.336098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.398626 (E_RNA)
where:
Base-Base interactions energy: -650.863
where: short stacking energy: -282.698
Base-Backbone interact. energy: 1.299
local terms energy: -321.834255
where:
bonds (distance) C4'-P energy: -66.910
bonds (distance) P-C4' energy: -69.645
flat angles C4'-P-C4' energy: -74.234
flat angles P-C4'-P energy: -39.510
tors. eta vs tors. theta energy: -71.536
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: 5, replica: 8
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -930.091292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.091292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.218198 (E_RNA)
where:
Base-Base interactions energy: -620.713
where: short stacking energy: -270.469
Base-Backbone interact. energy: -1.833
local terms energy: -307.671971
where:
bonds (distance) C4'-P energy: -61.427
bonds (distance) P-C4' energy: -73.277
flat angles C4'-P-C4' energy: -62.127
flat angles P-C4'-P energy: -37.414
tors. eta vs tors. theta energy: -73.427
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -874.398265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.398265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.498476 (E_RNA)
where:
Base-Base interactions energy: -602.384
where: short stacking energy: -257.688
Base-Backbone interact. energy: -1.117
local terms energy: -280.997616
where:
bonds (distance) C4'-P energy: -49.847
bonds (distance) P-C4' energy: -57.359
flat angles C4'-P-C4' energy: -64.085
flat angles P-C4'-P energy: -43.781
tors. eta vs tors. theta energy: -65.926
Dist. restrs. and SS energy: 10.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -834.211194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.211194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.386635 (E_RNA)
where:
Base-Base interactions energy: -557.030
where: short stacking energy: -232.010
Base-Backbone interact. energy: -0.068
local terms energy: -282.288107
where:
bonds (distance) C4'-P energy: -57.525
bonds (distance) P-C4' energy: -69.134
flat angles C4'-P-C4' energy: -63.786
flat angles P-C4'-P energy: -43.423
tors. eta vs tors. theta energy: -48.420
Dist. restrs. and SS energy: 5.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -771.480006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.480006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.408966 (E_RNA)
where:
Base-Base interactions energy: -499.426
where: short stacking energy: -196.701
Base-Backbone interact. energy: 0.672
local terms energy: -274.654864
where:
bonds (distance) C4'-P energy: -57.409
bonds (distance) P-C4' energy: -58.842
flat angles C4'-P-C4' energy: -69.850
flat angles P-C4'-P energy: -45.041
tors. eta vs tors. theta energy: -43.513
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: 9, replica: 3
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -731.047322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.047322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.636927 (E_RNA)
where:
Base-Base interactions energy: -489.802
where: short stacking energy: -202.934
Base-Backbone interact. energy: 0.575
local terms energy: -247.409767
where:
bonds (distance) C4'-P energy: -55.160
bonds (distance) P-C4' energy: -64.886
flat angles C4'-P-C4' energy: -60.730
flat angles P-C4'-P energy: -35.349
tors. eta vs tors. theta energy: -31.284
Dist. restrs. and SS energy: 5.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -661.628288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.628288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.745756 (E_RNA)
where:
Base-Base interactions energy: -423.311
where: short stacking energy: -169.790
Base-Backbone interact. energy: -1.170
local terms energy: -242.264874
where:
bonds (distance) C4'-P energy: -45.613
bonds (distance) P-C4' energy: -61.017
flat angles C4'-P-C4' energy: -56.450
flat angles P-C4'-P energy: -38.008
tors. eta vs tors. theta energy: -41.178
Dist. restrs. and SS energy: 5.117 (S_DIST_RNA)
chem. 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: -1105.895359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.895359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.555224 (E_RNA)
where:
Base-Base interactions energy: -734.772
where: short stacking energy: -349.001
Base-Backbone interact. energy: -0.747
local terms energy: -371.036485
where:
bonds (distance) C4'-P energy: -64.549
bonds (distance) P-C4' energy: -76.226
flat angles C4'-P-C4' energy: -75.216
flat angles P-C4'-P energy: -52.587
tors. eta vs tors. theta energy: -102.459
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -1105.463585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.463585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.613015 (E_RNA)
where:
Base-Base interactions energy: -768.812
where: short stacking energy: -329.617
Base-Backbone interact. energy: 1.324
local terms energy: -338.124642
where:
bonds (distance) C4'-P energy: -54.851
bonds (distance) P-C4' energy: -68.426
flat angles C4'-P-C4' energy: -69.703
flat angles P-C4'-P energy: -53.360
tors. eta vs tors. theta energy: -91.784
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -1008.927395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.927395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.020944 (E_RNA)
where:
Base-Base interactions energy: -676.237
where: short stacking energy: -302.790
Base-Backbone interact. energy: -0.545
local terms energy: -333.239748
where:
bonds (distance) C4'-P energy: -64.378
bonds (distance) P-C4' energy: -65.238
flat angles C4'-P-C4' energy: -72.021
flat angles P-C4'-P energy: -47.635
tors. eta vs tors. theta energy: -83.968
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: 4, replica: 1
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -964.145610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.145610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.532907 (E_RNA)
where:
Base-Base interactions energy: -640.056
where: short stacking energy: -294.332
Base-Backbone interact. energy: -1.276
local terms energy: -323.206802
where:
bonds (distance) C4'-P energy: -64.688
bonds (distance) P-C4' energy: -61.369
flat angles C4'-P-C4' energy: -70.945
flat angles P-C4'-P energy: -51.131
tors. eta vs tors. theta energy: -75.073
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -859.802804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.802804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.100767 (E_RNA)
where:
Base-Base interactions energy: -590.112
where: short stacking energy: -252.741
Base-Backbone interact. energy: -0.144
local terms energy: -277.844655
where:
bonds (distance) C4'-P energy: -65.485
bonds (distance) P-C4' energy: -53.948
flat angles C4'-P-C4' energy: -62.311
flat angles P-C4'-P energy: -37.379
tors. eta vs tors. theta energy: -58.721
Dist. restrs. and SS energy: 8.298 (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: 8
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -878.693191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.693191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.180368 (E_RNA)
where:
Base-Base interactions energy: -583.478
where: short stacking energy: -259.956
Base-Backbone interact. energy: -0.758
local terms energy: -294.943696
where:
bonds (distance) C4'-P energy: -53.534
bonds (distance) P-C4' energy: -56.444
flat angles C4'-P-C4' energy: -69.970
flat angles P-C4'-P energy: -43.911
tors. eta vs tors. theta energy: -71.085
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -882.590844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.590844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.064969 (E_RNA)
where:
Base-Base interactions energy: -588.001
where: short stacking energy: -245.608
Base-Backbone interact. energy: 0.322
local terms energy: -295.386455
where:
bonds (distance) C4'-P energy: -57.751
bonds (distance) P-C4' energy: -47.835
flat angles C4'-P-C4' energy: -72.564
flat angles P-C4'-P energy: -52.603
tors. eta vs tors. theta energy: -64.632
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -774.504136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.504136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.867012 (E_RNA)
where:
Base-Base interactions energy: -512.125
where: short stacking energy: -237.387
Base-Backbone interact. energy: 0.964
local terms energy: -264.705675
where:
bonds (distance) C4'-P energy: -60.177
bonds (distance) P-C4' energy: -54.791
flat angles C4'-P-C4' energy: -58.289
flat angles P-C4'-P energy: -36.311
tors. eta vs tors. theta energy: -55.137
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -692.054021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.054021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.253334 (E_RNA)
where:
Base-Base interactions energy: -462.005
where: short stacking energy: -210.098
Base-Backbone interact. energy: 3.019
local terms energy: -239.745759
where:
bonds (distance) C4'-P energy: -39.094
bonds (distance) P-C4' energy: -57.299
flat angles C4'-P-C4' energy: -61.248
flat angles P-C4'-P energy: -35.381
tors. eta vs tors. theta energy: -46.725
Dist. restrs. and SS energy: 3.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.479 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -696.853572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.853572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.303715 (E_RNA)
where:
Base-Base interactions energy: -459.411
where: short stacking energy: -180.651
Base-Backbone interact. energy: -0.576
local terms energy: -243.316146
where:
bonds (distance) C4'-P energy: -48.592
bonds (distance) P-C4' energy: -56.343
flat angles C4'-P-C4' energy: -62.269
flat angles P-C4'-P energy: -32.830
tors. eta vs tors. theta energy: -43.282
Dist. restrs. and SS energy: 6.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -1094.855282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.855282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.132523 (E_RNA)
where:
Base-Base interactions energy: -722.570
where: short stacking energy: -326.103
Base-Backbone interact. energy: -0.649
local terms energy: -371.912975
where:
bonds (distance) C4'-P energy: -64.297
bonds (distance) P-C4' energy: -69.471
flat angles C4'-P-C4' energy: -80.964
flat angles P-C4'-P energy: -58.815
tors. eta vs tors. theta energy: -98.365
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -1114.320963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.320963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.442871 (E_RNA)
where:
Base-Base interactions energy: -753.160
where: short stacking energy: -323.386
Base-Backbone interact. energy: -1.895
local terms energy: -359.387873
where:
bonds (distance) C4'-P energy: -73.405
bonds (distance) P-C4' energy: -70.829
flat angles C4'-P-C4' energy: -70.748
flat angles P-C4'-P energy: -50.504
tors. eta vs tors. theta energy: -93.903
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -1018.843833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.843833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.715821 (E_RNA)
where:
Base-Base interactions energy: -698.660
where: short stacking energy: -307.683
Base-Backbone interact. energy: -0.380
local terms energy: -320.675582
where:
bonds (distance) C4'-P energy: -70.640
bonds (distance) P-C4' energy: -67.939
flat angles C4'-P-C4' energy: -62.109
flat angles P-C4'-P energy: -37.890
tors. eta vs tors. theta energy: -82.097
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -967.683938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.683938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.947209 (E_RNA)
where:
Base-Base interactions energy: -655.095
where: short stacking energy: -275.045
Base-Backbone interact. energy: -0.279
local terms energy: -312.574049
where:
bonds (distance) C4'-P energy: -71.492
bonds (distance) P-C4' energy: -68.684
flat angles C4'-P-C4' energy: -71.851
flat angles P-C4'-P energy: -32.927
tors. eta vs tors. theta energy: -67.620
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -879.060507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.060507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.406217 (E_RNA)
where:
Base-Base interactions energy: -589.514
where: short stacking energy: -247.668
Base-Backbone interact. energy: -2.672
local terms energy: -297.219773
where:
bonds (distance) C4'-P energy: -64.590
bonds (distance) P-C4' energy: -56.526
flat angles C4'-P-C4' energy: -65.009
flat angles P-C4'-P energy: -41.631
tors. eta vs tors. theta energy: -69.464
Dist. restrs. and SS energy: 10.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -851.603905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.603905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.893291 (E_RNA)
where:
Base-Base interactions energy: -568.557
where: short stacking energy: -254.106
Base-Backbone interact. energy: -0.388
local terms energy: -282.947967
where:
bonds (distance) C4'-P energy: -50.659
bonds (distance) P-C4' energy: -61.824
flat angles C4'-P-C4' energy: -72.640
flat angles P-C4'-P energy: -34.535
tors. eta vs tors. theta energy: -63.290
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -871.724976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.724976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.065671 (E_RNA)
where:
Base-Base interactions energy: -580.964
where: short stacking energy: -270.702
Base-Backbone interact. energy: -1.412
local terms energy: -290.689377
where:
bonds (distance) C4'-P energy: -64.090
bonds (distance) P-C4' energy: -62.109
flat angles C4'-P-C4' energy: -57.591
flat angles P-C4'-P energy: -43.193
tors. eta vs tors. theta energy: -63.707
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -725.708136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.708136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.101664 (E_RNA)
where:
Base-Base interactions energy: -474.345
where: short stacking energy: -192.166
Base-Backbone interact. energy: 3.432
local terms energy: -258.614094
where:
bonds (distance) C4'-P energy: -66.053
bonds (distance) P-C4' energy: -63.255
flat angles C4'-P-C4' energy: -62.538
flat angles P-C4'-P energy: -32.581
tors. eta vs tors. theta energy: -34.187
Dist. restrs. and SS energy: 3.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -702.647456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.647456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.365260 (E_RNA)
where:
Base-Base interactions energy: -444.813
where: short stacking energy: -172.478
Base-Backbone interact. energy: -1.305
local terms energy: -260.161013
where:
bonds (distance) C4'-P energy: -57.737
bonds (distance) P-C4' energy: -62.283
flat angles C4'-P-C4' energy: -63.227
flat angles P-C4'-P energy: -39.352
tors. eta vs tors. theta energy: -37.561
Dist. restrs. and SS energy: 2.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -749.816810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.816810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.881414 (E_RNA)
where:
Base-Base interactions energy: -482.735
where: short stacking energy: -221.843
Base-Backbone interact. energy: 0.325
local terms energy: -279.470630
where:
bonds (distance) C4'-P energy: -60.880
bonds (distance) P-C4' energy: -63.378
flat angles C4'-P-C4' energy: -61.382
flat angles P-C4'-P energy: -41.820
tors. eta vs tors. theta energy: -52.011
Dist. restrs. and SS energy: 12.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -1125.421278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.421278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.687203 (E_RNA)
where:
Base-Base interactions energy: -767.989
where: short stacking energy: -335.608
Base-Backbone interact. energy: -0.833
local terms energy: -356.865113
where:
bonds (distance) C4'-P energy: -64.654
bonds (distance) P-C4' energy: -62.372
flat angles C4'-P-C4' energy: -81.460
flat angles P-C4'-P energy: -50.847
tors. eta vs tors. theta energy: -97.532
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -1051.302089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.302089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.907267 (E_RNA)
where:
Base-Base interactions energy: -712.097
where: short stacking energy: -318.134
Base-Backbone interact. energy: -1.552
local terms energy: -338.257963
where:
bonds (distance) C4'-P energy: -69.659
bonds (distance) P-C4' energy: -71.764
flat angles C4'-P-C4' energy: -72.440
flat angles P-C4'-P energy: -47.512
tors. eta vs tors. theta energy: -76.883
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -1030.315394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.315394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.479412 (E_RNA)
where:
Base-Base interactions energy: -705.680
where: short stacking energy: -307.501
Base-Backbone interact. energy: 4.732
local terms energy: -331.531466
where:
bonds (distance) C4'-P energy: -60.757
bonds (distance) P-C4' energy: -68.538
flat angles C4'-P-C4' energy: -78.594
flat angles P-C4'-P energy: -42.988
tors. eta vs tors. theta energy: -80.656
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: 4, replica: 1
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -995.042641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.042641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.532187 (E_RNA)
where:
Base-Base interactions energy: -661.421
where: short stacking energy: -295.342
Base-Backbone interact. energy: 0.285
local terms energy: -334.397046
where:
bonds (distance) C4'-P energy: -53.502
bonds (distance) P-C4' energy: -74.574
flat angles C4'-P-C4' energy: -71.374
flat angles P-C4'-P energy: -50.929
tors. eta vs tors. theta energy: -84.018
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -899.432092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.432092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.667541 (E_RNA)
where:
Base-Base interactions energy: -608.667
where: short stacking energy: -256.858
Base-Backbone interact. energy: -0.684
local terms energy: -303.316233
where:
bonds (distance) C4'-P energy: -63.748
bonds (distance) P-C4' energy: -59.129
flat angles C4'-P-C4' energy: -79.546
flat angles P-C4'-P energy: -40.702
tors. eta vs tors. theta energy: -60.192
Dist. restrs. and SS energy: 13.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -866.058844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.058844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.888339 (E_RNA)
where:
Base-Base interactions energy: -570.309
where: short stacking energy: -256.358
Base-Backbone interact. energy: -0.179
local terms energy: -296.400346
where:
bonds (distance) C4'-P energy: -41.021
bonds (distance) P-C4' energy: -64.954
flat angles C4'-P-C4' energy: -64.995
flat angles P-C4'-P energy: -55.100
tors. eta vs tors. theta energy: -70.330
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -831.902841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.902841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.198892 (E_RNA)
where:
Base-Base interactions energy: -557.655
where: short stacking energy: -239.254
Base-Backbone interact. energy: 2.230
local terms energy: -276.774622
where:
bonds (distance) C4'-P energy: -67.375
bonds (distance) P-C4' energy: -68.452
flat angles C4'-P-C4' energy: -56.314
flat angles P-C4'-P energy: -29.320
tors. eta vs tors. theta energy: -55.313
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -719.302029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.302029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.894289 (E_RNA)
where:
Base-Base interactions energy: -474.365
where: short stacking energy: -196.126
Base-Backbone interact. energy: 4.336
local terms energy: -250.865087
where:
bonds (distance) C4'-P energy: -58.930
bonds (distance) P-C4' energy: -53.146
flat angles C4'-P-C4' energy: -64.169
flat angles P-C4'-P energy: -31.803
tors. eta vs tors. theta energy: -42.817
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: 9, replica: 10
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -722.938091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.938091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.072253 (E_RNA)
where:
Base-Base interactions energy: -479.320
where: short stacking energy: -186.294
Base-Backbone interact. energy: -0.002
local terms energy: -250.750400
where:
bonds (distance) C4'-P energy: -59.121
bonds (distance) P-C4' energy: -61.755
flat angles C4'-P-C4' energy: -58.466
flat angles P-C4'-P energy: -38.283
tors. eta vs tors. theta energy: -33.125
Dist. restrs. and SS energy: 7.134 (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: 9
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -704.875683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.875683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.393828 (E_RNA)
where:
Base-Base interactions energy: -475.529
where: short stacking energy: -206.147
Base-Backbone interact. energy: 0.606
local terms energy: -234.470349
where:
bonds (distance) C4'-P energy: -47.132
bonds (distance) P-C4' energy: -52.286
flat angles C4'-P-C4' energy: -56.913
flat angles P-C4'-P energy: -43.299
tors. eta vs tors. theta energy: -34.840
Dist. restrs. and SS energy: 4.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -1124.977562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.977562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.242029 (E_RNA)
where:
Base-Base interactions energy: -773.514
where: short stacking energy: -335.745
Base-Backbone interact. energy: -1.505
local terms energy: -350.741670
where:
bonds (distance) C4'-P energy: -62.470
bonds (distance) P-C4' energy: -71.103
flat angles C4'-P-C4' energy: -74.427
flat angles P-C4'-P energy: -47.027
tors. eta vs tors. theta energy: -95.714
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -1033.967454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.967454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.142007 (E_RNA)
where:
Base-Base interactions energy: -696.321
where: short stacking energy: -324.684
Base-Backbone interact. energy: 0.011
local terms energy: -337.832023
where:
bonds (distance) C4'-P energy: -67.022
bonds (distance) P-C4' energy: -59.662
flat angles C4'-P-C4' energy: -72.147
flat angles P-C4'-P energy: -56.660
tors. eta vs tors. theta energy: -82.340
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -1017.108231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.108231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.020746 (E_RNA)
where:
Base-Base interactions energy: -700.886
where: short stacking energy: -297.804
Base-Backbone interact. energy: -0.767
local terms energy: -319.170394
where:
bonds (distance) C4'-P energy: -66.121
bonds (distance) P-C4' energy: -66.692
flat angles C4'-P-C4' energy: -65.841
flat angles P-C4'-P energy: -44.603
tors. eta vs tors. theta energy: -75.914
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.803 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -973.369370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.369370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.989424 (E_RNA)
where:
Base-Base interactions energy: -654.063
where: short stacking energy: -287.583
Base-Backbone interact. energy: 0.268
local terms energy: -320.194279
where:
bonds (distance) C4'-P energy: -59.035
bonds (distance) P-C4' energy: -60.361
flat angles C4'-P-C4' energy: -68.639
flat angles P-C4'-P energy: -49.580
tors. eta vs tors. theta energy: -82.580
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -896.482147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.482147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.926872 (E_RNA)
where:
Base-Base interactions energy: -606.181
where: short stacking energy: -271.062
Base-Backbone interact. energy: 1.543
local terms energy: -297.289238
where:
bonds (distance) C4'-P energy: -61.367
bonds (distance) P-C4' energy: -54.708
flat angles C4'-P-C4' energy: -61.528
flat angles P-C4'-P energy: -48.650
tors. eta vs tors. theta energy: -71.036
Dist. restrs. and SS energy: 5.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -877.499707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.499707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.343151 (E_RNA)
where:
Base-Base interactions energy: -590.911
where: short stacking energy: -278.220
Base-Backbone interact. energy: 2.070
local terms energy: -289.502094
where:
bonds (distance) C4'-P energy: -49.360
bonds (distance) P-C4' energy: -51.393
flat angles C4'-P-C4' energy: -73.349
flat angles P-C4'-P energy: -44.319
tors. eta vs tors. theta energy: -71.081
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -825.035842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.035842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.169850 (E_RNA)
where:
Base-Base interactions energy: -531.513
where: short stacking energy: -220.355
Base-Backbone interact. energy: -0.056
local terms energy: -294.749712
where:
bonds (distance) C4'-P energy: -60.310
bonds (distance) P-C4' energy: -65.565
flat angles C4'-P-C4' energy: -63.017
flat angles P-C4'-P energy: -49.899
tors. eta vs tors. theta energy: -55.959
Dist. restrs. and SS energy: 1.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -781.576535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.576535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.488708 (E_RNA)
where:
Base-Base interactions energy: -522.073
where: short stacking energy: -216.268
Base-Backbone interact. energy: -1.935
local terms energy: -260.480587
where:
bonds (distance) C4'-P energy: -53.052
bonds (distance) P-C4' energy: -62.895
flat angles C4'-P-C4' energy: -68.700
flat angles P-C4'-P energy: -35.729
tors. eta vs tors. theta energy: -40.104
Dist. restrs. and SS energy: 2.912 (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: 3
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -738.387821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.387821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.467538 (E_RNA)
where:
Base-Base interactions energy: -492.963
where: short stacking energy: -208.788
Base-Backbone interact. energy: 2.038
local terms energy: -254.051694
where:
bonds (distance) C4'-P energy: -57.460
bonds (distance) P-C4' energy: -69.482
flat angles C4'-P-C4' energy: -53.580
flat angles P-C4'-P energy: -29.889
tors. eta vs tors. theta energy: -43.641
Dist. restrs. and SS energy: 5.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -690.879277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.879277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.781692 (E_RNA)
where:
Base-Base interactions energy: -456.176
where: short stacking energy: -184.380
Base-Backbone interact. energy: 5.096
local terms energy: -244.701132
where:
bonds (distance) C4'-P energy: -28.736
bonds (distance) P-C4' energy: -62.811
flat angles C4'-P-C4' energy: -67.863
flat angles P-C4'-P energy: -45.968
tors. eta vs tors. theta energy: -39.322
Dist. restrs. and SS energy: 4.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -1128.845486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.845486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.116924 (E_RNA)
where:
Base-Base interactions energy: -756.782
where: short stacking energy: -329.110
Base-Backbone interact. energy: -0.705
local terms energy: -371.630326
where:
bonds (distance) C4'-P energy: -72.219
bonds (distance) P-C4' energy: -71.230
flat angles C4'-P-C4' energy: -77.974
flat angles P-C4'-P energy: -53.248
tors. eta vs tors. theta energy: -96.959
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -1040.522815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.522815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.964713 (E_RNA)
where:
Base-Base interactions energy: -695.924
where: short stacking energy: -307.781
Base-Backbone interact. energy: -0.229
local terms energy: -344.811598
where:
bonds (distance) C4'-P energy: -69.287
bonds (distance) P-C4' energy: -69.278
flat angles C4'-P-C4' energy: -72.756
flat angles P-C4'-P energy: -53.200
tors. eta vs tors. theta energy: -80.291
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -1062.365819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.365819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.553826 (E_RNA)
where:
Base-Base interactions energy: -731.018
where: short stacking energy: -321.936
Base-Backbone interact. energy: -0.753
local terms energy: -330.782332
where:
bonds (distance) C4'-P energy: -59.881
bonds (distance) P-C4' energy: -57.666
flat angles C4'-P-C4' energy: -72.176
flat angles P-C4'-P energy: -49.113
tors. eta vs tors. theta energy: -91.947
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -980.540133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.540133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.211477 (E_RNA)
where:
Base-Base interactions energy: -652.444
where: short stacking energy: -281.929
Base-Backbone interact. energy: -2.011
local terms energy: -326.832059
where:
bonds (distance) C4'-P energy: -66.993
bonds (distance) P-C4' energy: -63.901
flat angles C4'-P-C4' energy: -73.528
flat angles P-C4'-P energy: -46.017
tors. eta vs tors. theta energy: -76.392
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -890.566482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.566482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.216097 (E_RNA)
where:
Base-Base interactions energy: -594.960
where: short stacking energy: -261.969
Base-Backbone interact. energy: -1.280
local terms energy: -302.976458
where:
bonds (distance) C4'-P energy: -66.122
bonds (distance) P-C4' energy: -67.529
flat angles C4'-P-C4' energy: -56.937
flat angles P-C4'-P energy: -41.257
tors. eta vs tors. theta energy: -71.131
Dist. restrs. and SS energy: 8.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -873.134804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.134804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.503262 (E_RNA)
where:
Base-Base interactions energy: -579.709
where: short stacking energy: -264.572
Base-Backbone interact. energy: -1.239
local terms energy: -292.554850
where:
bonds (distance) C4'-P energy: -63.894
bonds (distance) P-C4' energy: -70.717
flat angles C4'-P-C4' energy: -53.020
flat angles P-C4'-P energy: -42.542
tors. eta vs tors. theta energy: -62.382
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -831.667202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.667202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.562976 (E_RNA)
where:
Base-Base interactions energy: -555.282
where: short stacking energy: -240.784
Base-Backbone interact. energy: -0.271
local terms energy: -277.010468
where:
bonds (distance) C4'-P energy: -49.680
bonds (distance) P-C4' energy: -57.366
flat angles C4'-P-C4' energy: -67.224
flat angles P-C4'-P energy: -46.210
tors. eta vs tors. theta energy: -56.531
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -821.899806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.899806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.290090 (E_RNA)
where:
Base-Base interactions energy: -549.224
where: short stacking energy: -234.978
Base-Backbone interact. energy: 0.263
local terms energy: -273.328381
where:
bonds (distance) C4'-P energy: -58.256
bonds (distance) P-C4' energy: -60.308
flat angles C4'-P-C4' energy: -69.333
flat angles P-C4'-P energy: -28.117
tors. eta vs tors. theta energy: -57.315
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -733.316430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.316430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.729656 (E_RNA)
where:
Base-Base interactions energy: -497.133
where: short stacking energy: -217.852
Base-Backbone interact. energy: 3.002
local terms energy: -241.840835
where:
bonds (distance) C4'-P energy: -51.386
bonds (distance) P-C4' energy: -56.229
flat angles C4'-P-C4' energy: -54.682
flat angles P-C4'-P energy: -33.039
tors. eta vs tors. theta energy: -46.505
Dist. restrs. and SS energy: 2.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -682.301070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.301070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.858236 (E_RNA)
where:
Base-Base interactions energy: -455.795
where: short stacking energy: -183.752
Base-Backbone interact. energy: 1.020
local terms energy: -232.406627
where:
bonds (distance) C4'-P energy: -56.976
bonds (distance) P-C4' energy: -66.822
flat angles C4'-P-C4' energy: -49.612
flat angles P-C4'-P energy: -31.168
tors. eta vs tors. theta energy: -27.828
Dist. restrs. and SS energy: 2.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.323 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -1130.946409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.946409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.578362 (E_RNA)
where:
Base-Base interactions energy: -789.197
where: short stacking energy: -346.988
Base-Backbone interact. energy: -1.746
local terms energy: -340.635536
where:
bonds (distance) C4'-P energy: -69.506
bonds (distance) P-C4' energy: -57.824
flat angles C4'-P-C4' energy: -76.045
flat angles P-C4'-P energy: -44.970
tors. eta vs tors. theta energy: -92.290
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -1080.670165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.670165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.821115 (E_RNA)
where:
Base-Base interactions energy: -749.710
where: short stacking energy: -326.059
Base-Backbone interact. energy: 0.412
local terms energy: -332.523078
where:
bonds (distance) C4'-P energy: -59.172
bonds (distance) P-C4' energy: -68.342
flat angles C4'-P-C4' energy: -70.150
flat angles P-C4'-P energy: -49.083
tors. eta vs tors. theta energy: -85.775
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -1009.993452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.993452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.319279 (E_RNA)
where:
Base-Base interactions energy: -667.822
where: short stacking energy: -298.697
Base-Backbone interact. energy: 2.131
local terms energy: -344.629055
where:
bonds (distance) C4'-P energy: -67.456
bonds (distance) P-C4' energy: -67.320
flat angles C4'-P-C4' energy: -79.061
flat angles P-C4'-P energy: -47.414
tors. eta vs tors. theta energy: -83.379
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -904.719034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.719034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.322264 (E_RNA)
where:
Base-Base interactions energy: -624.950
where: short stacking energy: -263.408
Base-Backbone interact. energy: -0.868
local terms energy: -283.504086
where:
bonds (distance) C4'-P energy: -50.282
bonds (distance) P-C4' energy: -62.601
flat angles C4'-P-C4' energy: -65.920
flat angles P-C4'-P energy: -45.820
tors. eta vs tors. theta energy: -58.881
Dist. restrs. and SS energy: 4.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -961.962564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.962564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.170761 (E_RNA)
where:
Base-Base interactions energy: -638.922
where: short stacking energy: -273.824
Base-Backbone interact. energy: 1.240
local terms energy: -324.664244
where:
bonds (distance) C4'-P energy: -65.926
bonds (distance) P-C4' energy: -64.906
flat angles C4'-P-C4' energy: -74.425
flat angles P-C4'-P energy: -46.073
tors. eta vs tors. theta energy: -73.335
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -884.090150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.090150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.357562 (E_RNA)
where:
Base-Base interactions energy: -577.306
where: short stacking energy: -262.526
Base-Backbone interact. energy: -0.611
local terms energy: -306.440581
where:
bonds (distance) C4'-P energy: -62.952
bonds (distance) P-C4' energy: -66.390
flat angles C4'-P-C4' energy: -67.486
flat angles P-C4'-P energy: -47.471
tors. eta vs tors. theta energy: -62.142
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -813.079187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.079187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.742945 (E_RNA)
where:
Base-Base interactions energy: -541.756
where: short stacking energy: -235.468
Base-Backbone interact. energy: 2.440
local terms energy: -274.426919
where:
bonds (distance) C4'-P energy: -58.260
bonds (distance) P-C4' energy: -57.634
flat angles C4'-P-C4' energy: -55.710
flat angles P-C4'-P energy: -54.403
tors. eta vs tors. theta energy: -48.420
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -818.113682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.113682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.057242 (E_RNA)
where:
Base-Base interactions energy: -562.140
where: short stacking energy: -249.409
Base-Backbone interact. energy: 0.463
local terms energy: -257.380334
where:
bonds (distance) C4'-P energy: -46.243
bonds (distance) P-C4' energy: -50.557
flat angles C4'-P-C4' energy: -63.289
flat angles P-C4'-P energy: -47.533
tors. eta vs tors. theta energy: -49.758
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -732.088346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.088346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.382719 (E_RNA)
where:
Base-Base interactions energy: -503.676
where: short stacking energy: -220.243
Base-Backbone interact. energy: 0.928
local terms energy: -230.635302
where:
bonds (distance) C4'-P energy: -51.437
bonds (distance) P-C4' energy: -57.850
flat angles C4'-P-C4' energy: -49.204
flat angles P-C4'-P energy: -31.090
tors. eta vs tors. theta energy: -41.053
Dist. restrs. and SS energy: 1.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -689.509534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.509534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.254492 (E_RNA)
where:
Base-Base interactions energy: -459.119
where: short stacking energy: -189.868
Base-Backbone interact. energy: 3.303
local terms energy: -236.339194
where:
bonds (distance) C4'-P energy: -59.544
bonds (distance) P-C4' energy: -64.815
flat angles C4'-P-C4' energy: -55.600
flat angles P-C4'-P energy: -24.990
tors. eta vs tors. theta energy: -31.389
Dist. restrs. and SS energy: 1.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -1122.193830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.193830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.845068 (E_RNA)
where:
Base-Base interactions energy: -767.399
where: short stacking energy: -334.131
Base-Backbone interact. energy: -1.916
local terms energy: -353.529906
where:
bonds (distance) C4'-P energy: -72.143
bonds (distance) P-C4' energy: -71.643
flat angles C4'-P-C4' energy: -68.898
flat angles P-C4'-P energy: -53.402
tors. eta vs tors. theta energy: -87.444
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -1089.644034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.644034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.332823 (E_RNA)
where:
Base-Base interactions energy: -754.792
where: short stacking energy: -323.325
Base-Backbone interact. energy: -0.184
local terms energy: -335.356249
where:
bonds (distance) C4'-P energy: -65.281
bonds (distance) P-C4' energy: -64.266
flat angles C4'-P-C4' energy: -69.831
flat angles P-C4'-P energy: -45.902
tors. eta vs tors. theta energy: -90.076
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -1020.049745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.049745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.876819 (E_RNA)
where:
Base-Base interactions energy: -670.193
where: short stacking energy: -291.561
Base-Backbone interact. energy: -0.652
local terms energy: -350.032165
where:
bonds (distance) C4'-P energy: -66.757
bonds (distance) P-C4' energy: -75.539
flat angles C4'-P-C4' energy: -81.057
flat angles P-C4'-P energy: -44.644
tors. eta vs tors. theta energy: -82.035
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -927.611238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.611238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.592085 (E_RNA)
where:
Base-Base interactions energy: -633.721
where: short stacking energy: -269.628
Base-Backbone interact. energy: -1.605
local terms energy: -299.265584
where:
bonds (distance) C4'-P energy: -59.149
bonds (distance) P-C4' energy: -58.982
flat angles C4'-P-C4' energy: -67.554
flat angles P-C4'-P energy: -47.385
tors. eta vs tors. theta energy: -66.196
Dist. restrs. and SS energy: 6.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -930.780503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.780503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.450297 (E_RNA)
where:
Base-Base interactions energy: -624.043
where: short stacking energy: -286.389
Base-Backbone interact. energy: 2.178
local terms energy: -309.585977
where:
bonds (distance) C4'-P energy: -57.743
bonds (distance) P-C4' energy: -66.573
flat angles C4'-P-C4' energy: -71.623
flat angles P-C4'-P energy: -44.733
tors. eta vs tors. theta energy: -68.914
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -870.098360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.098360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.561492 (E_RNA)
where:
Base-Base interactions energy: -583.254
where: short stacking energy: -269.460
Base-Backbone interact. energy: -1.223
local terms energy: -286.084308
where:
bonds (distance) C4'-P energy: -40.882
bonds (distance) P-C4' energy: -72.210
flat angles C4'-P-C4' energy: -63.421
flat angles P-C4'-P energy: -38.468
tors. eta vs tors. theta energy: -71.103
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -833.824257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.824257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.658242 (E_RNA)
where:
Base-Base interactions energy: -548.769
where: short stacking energy: -226.796
Base-Backbone interact. energy: 1.938
local terms energy: -289.453657
where:
bonds (distance) C4'-P energy: -54.338
bonds (distance) P-C4' energy: -68.386
flat angles C4'-P-C4' energy: -66.712
flat angles P-C4'-P energy: -43.706
tors. eta vs tors. theta energy: -56.310
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -822.179386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.179386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.250493 (E_RNA)
where:
Base-Base interactions energy: -541.680
where: short stacking energy: -236.652
Base-Backbone interact. energy: 0.713
local terms energy: -281.283135
where:
bonds (distance) C4'-P energy: -62.147
bonds (distance) P-C4' energy: -64.802
flat angles C4'-P-C4' energy: -61.018
flat angles P-C4'-P energy: -35.349
tors. eta vs tors. theta energy: -57.967
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -731.783648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.783648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.276281 (E_RNA)
where:
Base-Base interactions energy: -476.831
where: short stacking energy: -214.720
Base-Backbone interact. energy: 0.191
local terms energy: -261.998097
where:
bonds (distance) C4'-P energy: -58.147
bonds (distance) P-C4' energy: -60.728
flat angles C4'-P-C4' energy: -62.812
flat angles P-C4'-P energy: -31.310
tors. eta vs tors. theta energy: -49.001
Dist. restrs. and SS energy: 6.493 (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: 9
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -674.974595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.974595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.157000 (E_RNA)
where:
Base-Base interactions energy: -441.256
where: short stacking energy: -192.593
Base-Backbone interact. energy: 4.086
local terms energy: -242.987651
where:
bonds (distance) C4'-P energy: -49.423
bonds (distance) P-C4' energy: -64.797
flat angles C4'-P-C4' energy: -56.153
flat angles P-C4'-P energy: -34.286
tors. eta vs tors. theta energy: -38.328
Dist. restrs. and SS energy: 5.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -1118.313547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.313547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.565899 (E_RNA)
where:
Base-Base interactions energy: -755.782
where: short stacking energy: -334.397
Base-Backbone interact. energy: -0.341
local terms energy: -362.442118
where:
bonds (distance) C4'-P energy: -64.505
bonds (distance) P-C4' energy: -71.544
flat angles C4'-P-C4' energy: -82.351
flat angles P-C4'-P energy: -54.066
tors. eta vs tors. theta energy: -89.975
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -1091.452519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.452519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.155576 (E_RNA)
where:
Base-Base interactions energy: -754.288
where: short stacking energy: -323.099
Base-Backbone interact. energy: 0.100
local terms energy: -337.967778
where:
bonds (distance) C4'-P energy: -68.150
bonds (distance) P-C4' energy: -61.593
flat angles C4'-P-C4' energy: -76.776
flat angles P-C4'-P energy: -36.953
tors. eta vs tors. theta energy: -94.497
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -1013.355118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.355118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.995390 (E_RNA)
where:
Base-Base interactions energy: -689.731
where: short stacking energy: -313.157
Base-Backbone interact. energy: 0.077
local terms energy: -324.340902
where:
bonds (distance) C4'-P energy: -54.917
bonds (distance) P-C4' energy: -63.613
flat angles C4'-P-C4' energy: -76.474
flat angles P-C4'-P energy: -47.912
tors. eta vs tors. theta energy: -81.425
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -973.490977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.490977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.098945 (E_RNA)
where:
Base-Base interactions energy: -650.718
where: short stacking energy: -287.667
Base-Backbone interact. energy: -0.820
local terms energy: -322.560072
where:
bonds (distance) C4'-P energy: -63.092
bonds (distance) P-C4' energy: -60.360
flat angles C4'-P-C4' energy: -67.872
flat angles P-C4'-P energy: -45.781
tors. eta vs tors. theta energy: -85.455
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -887.357307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.357307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.841582 (E_RNA)
where:
Base-Base interactions energy: -611.884
where: short stacking energy: -267.884
Base-Backbone interact. energy: -2.074
local terms energy: -281.883886
where:
bonds (distance) C4'-P energy: -61.759
bonds (distance) P-C4' energy: -60.057
flat angles C4'-P-C4' energy: -58.066
flat angles P-C4'-P energy: -42.932
tors. eta vs tors. theta energy: -59.071
Dist. restrs. and SS energy: 8.484 (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: 5
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -862.588271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.588271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.645142 (E_RNA)
where:
Base-Base interactions energy: -567.469
where: short stacking energy: -252.943
Base-Backbone interact. energy: 0.107
local terms energy: -296.283291
where:
bonds (distance) C4'-P energy: -51.632
bonds (distance) P-C4' energy: -67.612
flat angles C4'-P-C4' energy: -64.313
flat angles P-C4'-P energy: -50.192
tors. eta vs tors. theta energy: -62.535
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -846.701689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.701689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.027351 (E_RNA)
where:
Base-Base interactions energy: -556.781
where: short stacking energy: -251.739
Base-Backbone interact. energy: -1.402
local terms energy: -288.844179
where:
bonds (distance) C4'-P energy: -62.177
bonds (distance) P-C4' energy: -56.857
flat angles C4'-P-C4' energy: -62.116
flat angles P-C4'-P energy: -43.432
tors. eta vs tors. theta energy: -64.262
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -754.135236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.135236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.864627 (E_RNA)
where:
Base-Base interactions energy: -498.226
where: short stacking energy: -220.876
Base-Backbone interact. energy: 0.676
local terms energy: -259.314557
where:
bonds (distance) C4'-P energy: -55.831
bonds (distance) P-C4' energy: -54.261
flat angles C4'-P-C4' energy: -60.041
flat angles P-C4'-P energy: -45.363
tors. eta vs tors. theta energy: -43.819
Dist. restrs. and SS energy: 2.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -795.949986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.949986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.382724 (E_RNA)
where:
Base-Base interactions energy: -538.410
where: short stacking energy: -233.775
Base-Backbone interact. energy: -0.373
local terms energy: -257.599788
where:
bonds (distance) C4'-P energy: -54.237
bonds (distance) P-C4' energy: -45.156
flat angles C4'-P-C4' energy: -54.512
flat angles P-C4'-P energy: -46.247
tors. eta vs tors. theta energy: -57.448
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -700.704920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.704920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.825409 (E_RNA)
where:
Base-Base interactions energy: -482.865
where: short stacking energy: -212.205
Base-Backbone interact. energy: 1.113
local terms energy: -221.073895
where:
bonds (distance) C4'-P energy: -36.381
bonds (distance) P-C4' energy: -55.276
flat angles C4'-P-C4' energy: -57.655
flat angles P-C4'-P energy: -27.743
tors. eta vs tors. theta energy: -44.019
Dist. restrs. and SS energy: 2.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -1150.264522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.264522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.501380 (E_RNA)
where:
Base-Base interactions energy: -790.279
where: short stacking energy: -337.487
Base-Backbone interact. energy: -0.226
local terms energy: -359.996068
where:
bonds (distance) C4'-P energy: -70.646
bonds (distance) P-C4' energy: -67.718
flat angles C4'-P-C4' energy: -71.322
flat angles P-C4'-P energy: -49.343
tors. eta vs tors. theta energy: -100.967
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -1084.209593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.209593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.544244 (E_RNA)
where:
Base-Base interactions energy: -729.918
where: short stacking energy: -337.688
Base-Backbone interact. energy: -0.093
local terms energy: -354.532541
where:
bonds (distance) C4'-P energy: -60.321
bonds (distance) P-C4' energy: -62.855
flat angles C4'-P-C4' energy: -78.350
flat angles P-C4'-P energy: -59.975
tors. eta vs tors. theta energy: -93.032
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -1005.919854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.919854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.406470 (E_RNA)
where:
Base-Base interactions energy: -668.830
where: short stacking energy: -291.793
Base-Backbone interact. energy: -0.684
local terms energy: -336.892518
where:
bonds (distance) C4'-P energy: -64.234
bonds (distance) P-C4' energy: -75.808
flat angles C4'-P-C4' energy: -69.738
flat angles P-C4'-P energy: -46.497
tors. eta vs tors. theta energy: -80.615
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -1010.869027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.869027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.119091 (E_RNA)
where:
Base-Base interactions energy: -685.639
where: short stacking energy: -316.146
Base-Backbone interact. energy: -0.396
local terms energy: -325.084837
where:
bonds (distance) C4'-P energy: -50.537
bonds (distance) P-C4' energy: -60.996
flat angles C4'-P-C4' energy: -73.011
flat angles P-C4'-P energy: -54.262
tors. eta vs tors. theta energy: -86.280
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -841.616670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.616670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.896145 (E_RNA)
where:
Base-Base interactions energy: -575.857
where: short stacking energy: -276.356
Base-Backbone interact. energy: 0.160
local terms energy: -272.199118
where:
bonds (distance) C4'-P energy: -53.036
bonds (distance) P-C4' energy: -57.632
flat angles C4'-P-C4' energy: -60.306
flat angles P-C4'-P energy: -37.442
tors. eta vs tors. theta energy: -63.783
Dist. restrs. and SS energy: 6.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -885.591501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.591501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.037715 (E_RNA)
where:
Base-Base interactions energy: -603.267
where: short stacking energy: -264.903
Base-Backbone interact. energy: -2.469
local terms energy: -280.301320
where:
bonds (distance) C4'-P energy: -54.123
bonds (distance) P-C4' energy: -55.517
flat angles C4'-P-C4' energy: -66.951
flat angles P-C4'-P energy: -37.620
tors. eta vs tors. theta energy: -66.091
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -831.689897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.689897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.234402 (E_RNA)
where:
Base-Base interactions energy: -565.304
where: short stacking energy: -233.118
Base-Backbone interact. energy: 0.475
local terms energy: -267.405702
where:
bonds (distance) C4'-P energy: -52.784
bonds (distance) P-C4' energy: -55.161
flat angles C4'-P-C4' energy: -61.762
flat angles P-C4'-P energy: -44.604
tors. eta vs tors. theta energy: -53.096
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -728.921325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.921325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.750114 (E_RNA)
where:
Base-Base interactions energy: -478.753
where: short stacking energy: -201.127
Base-Backbone interact. energy: 0.041
local terms energy: -252.040944
where:
bonds (distance) C4'-P energy: -56.159
bonds (distance) P-C4' energy: -67.474
flat angles C4'-P-C4' energy: -60.008
flat angles P-C4'-P energy: -27.277
tors. eta vs tors. theta energy: -41.123
Dist. restrs. and SS energy: 1.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -793.457075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.457075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.210329 (E_RNA)
where:
Base-Base interactions energy: -534.004
where: short stacking energy: -229.463
Base-Backbone interact. energy: 1.189
local terms energy: -261.395371
where:
bonds (distance) C4'-P energy: -40.251
bonds (distance) P-C4' energy: -63.669
flat angles C4'-P-C4' energy: -64.565
flat angles P-C4'-P energy: -47.294
tors. eta vs tors. theta energy: -45.616
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -721.055360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.055360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.297613 (E_RNA)
where:
Base-Base interactions energy: -474.023
where: short stacking energy: -199.967
Base-Backbone interact. energy: 0.891
local terms energy: -249.165629
where:
bonds (distance) C4'-P energy: -54.294
bonds (distance) P-C4' energy: -62.197
flat angles C4'-P-C4' energy: -55.588
flat angles P-C4'-P energy: -29.957
tors. eta vs tors. theta energy: -47.131
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: 1, replica: 2
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -1151.242235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.242235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.233753 (E_RNA)
where:
Base-Base interactions energy: -775.259
where: short stacking energy: -341.468
Base-Backbone interact. energy: -0.604
local terms energy: -376.370584
where:
bonds (distance) C4'-P energy: -74.235
bonds (distance) P-C4' energy: -69.693
flat angles C4'-P-C4' energy: -71.925
flat angles P-C4'-P energy: -53.989
tors. eta vs tors. theta energy: -106.527
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -1085.150877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.150877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.414832 (E_RNA)
where:
Base-Base interactions energy: -735.213
where: short stacking energy: -332.826
Base-Backbone interact. energy: -2.057
local terms energy: -348.144633
where:
bonds (distance) C4'-P energy: -57.585
bonds (distance) P-C4' energy: -68.354
flat angles C4'-P-C4' energy: -73.213
flat angles P-C4'-P energy: -55.005
tors. eta vs tors. theta energy: -93.989
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -1004.052518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.052518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.466453 (E_RNA)
where:
Base-Base interactions energy: -677.911
where: short stacking energy: -311.752
Base-Backbone interact. energy: 1.411
local terms energy: -327.966243
where:
bonds (distance) C4'-P energy: -65.571
bonds (distance) P-C4' energy: -67.751
flat angles C4'-P-C4' energy: -70.527
flat angles P-C4'-P energy: -43.095
tors. eta vs tors. theta energy: -81.021
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -1005.792725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.792725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.022694 (E_RNA)
where:
Base-Base interactions energy: -672.722
where: short stacking energy: -292.946
Base-Backbone interact. energy: -0.425
local terms energy: -332.876445
where:
bonds (distance) C4'-P energy: -60.668
bonds (distance) P-C4' energy: -78.556
flat angles C4'-P-C4' energy: -67.567
flat angles P-C4'-P energy: -42.704
tors. eta vs tors. theta energy: -83.382
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -865.480574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.480574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.658966 (E_RNA)
where:
Base-Base interactions energy: -590.927
where: short stacking energy: -248.347
Base-Backbone interact. energy: -0.741
local terms energy: -279.991147
where:
bonds (distance) C4'-P energy: -55.086
bonds (distance) P-C4' energy: -55.307
flat angles C4'-P-C4' energy: -77.391
flat angles P-C4'-P energy: -36.105
tors. eta vs tors. theta energy: -56.102
Dist. restrs. and SS energy: 6.178 (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: 8
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -891.309357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.309357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.849768 (E_RNA)
where:
Base-Base interactions energy: -577.816
where: short stacking energy: -251.603
Base-Backbone interact. energy: -1.363
local terms energy: -312.670259
where:
bonds (distance) C4'-P energy: -67.242
bonds (distance) P-C4' energy: -66.254
flat angles C4'-P-C4' energy: -73.804
flat angles P-C4'-P energy: -40.043
tors. eta vs tors. theta energy: -65.327
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -829.986741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.986741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.704102 (E_RNA)
where:
Base-Base interactions energy: -555.534
where: short stacking energy: -246.569
Base-Backbone interact. energy: -0.016
local terms energy: -275.154103
where:
bonds (distance) C4'-P energy: -52.962
bonds (distance) P-C4' energy: -56.465
flat angles C4'-P-C4' energy: -60.341
flat angles P-C4'-P energy: -49.946
tors. eta vs tors. theta energy: -55.440
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -828.594658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.594658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.374512 (E_RNA)
where:
Base-Base interactions energy: -553.997
where: short stacking energy: -227.864
Base-Backbone interact. energy: -0.731
local terms energy: -274.646515
where:
bonds (distance) C4'-P energy: -50.978
bonds (distance) P-C4' energy: -63.723
flat angles C4'-P-C4' energy: -66.044
flat angles P-C4'-P energy: -29.965
tors. eta vs tors. theta energy: -63.937
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -720.243053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.243053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.090883 (E_RNA)
where:
Base-Base interactions energy: -479.892
where: short stacking energy: -203.163
Base-Backbone interact. energy: 0.785
local terms energy: -244.005938
where:
bonds (distance) C4'-P energy: -62.092
bonds (distance) P-C4' energy: -58.685
flat angles C4'-P-C4' energy: -40.771
flat angles P-C4'-P energy: -37.024
tors. eta vs tors. theta energy: -45.434
Dist. restrs. and SS energy: 2.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -697.150565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.150565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.823855 (E_RNA)
where:
Base-Base interactions energy: -487.536
where: short stacking energy: -204.732
Base-Backbone interact. energy: -0.463
local terms energy: -217.885502
where:
bonds (distance) C4'-P energy: -57.267
bonds (distance) P-C4' energy: -50.035
flat angles C4'-P-C4' energy: -40.838
flat angles P-C4'-P energy: -29.219
tors. eta vs tors. theta energy: -40.526
Dist. restrs. and SS energy: 7.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -1139.515676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.515676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.068238 (E_RNA)
where:
Base-Base interactions energy: -781.048
where: short stacking energy: -338.544
Base-Backbone interact. energy: -1.339
local terms energy: -357.680782
where:
bonds (distance) C4'-P energy: -62.608
bonds (distance) P-C4' energy: -69.997
flat angles C4'-P-C4' energy: -70.253
flat angles P-C4'-P energy: -51.689
tors. eta vs tors. theta energy: -103.134
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -1082.559576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.559576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.749657 (E_RNA)
where:
Base-Base interactions energy: -741.912
where: short stacking energy: -319.363
Base-Backbone interact. energy: -0.551
local terms energy: -340.287293
where:
bonds (distance) C4'-P energy: -71.577
bonds (distance) P-C4' energy: -64.345
flat angles C4'-P-C4' energy: -72.116
flat angles P-C4'-P energy: -41.526
tors. eta vs tors. theta energy: -90.723
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -1001.511095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.511095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.676437 (E_RNA)
where:
Base-Base interactions energy: -668.150
where: short stacking energy: -302.320
Base-Backbone interact. energy: -0.826
local terms energy: -332.699990
where:
bonds (distance) C4'-P energy: -55.800
bonds (distance) P-C4' energy: -63.293
flat angles C4'-P-C4' energy: -76.844
flat angles P-C4'-P energy: -53.144
tors. eta vs tors. theta energy: -83.619
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -995.953662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.953662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.752199 (E_RNA)
where:
Base-Base interactions energy: -654.237
where: short stacking energy: -302.347
Base-Backbone interact. energy: 1.417
local terms energy: -343.931550
where:
bonds (distance) C4'-P energy: -62.551
bonds (distance) P-C4' energy: -75.914
flat angles C4'-P-C4' energy: -76.434
flat angles P-C4'-P energy: -46.611
tors. eta vs tors. theta energy: -82.421
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -943.713568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.713568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.375047 (E_RNA)
where:
Base-Base interactions energy: -636.361
where: short stacking energy: -259.912
Base-Backbone interact. energy: -1.794
local terms energy: -306.219732
where:
bonds (distance) C4'-P energy: -63.451
bonds (distance) P-C4' energy: -60.391
flat angles C4'-P-C4' energy: -74.783
flat angles P-C4'-P energy: -42.434
tors. eta vs tors. theta energy: -65.161
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -831.467899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.467899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.323496 (E_RNA)
where:
Base-Base interactions energy: -549.555
where: short stacking energy: -243.661
Base-Backbone interact. energy: 0.684
local terms energy: -293.452495
where:
bonds (distance) C4'-P energy: -73.709
bonds (distance) P-C4' energy: -58.234
flat angles C4'-P-C4' energy: -66.082
flat angles P-C4'-P energy: -40.942
tors. eta vs tors. theta energy: -54.485
Dist. restrs. and SS energy: 10.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -882.887871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.887871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.241340 (E_RNA)
where:
Base-Base interactions energy: -609.328
where: short stacking energy: -247.684
Base-Backbone interact. energy: 2.607
local terms energy: -276.519603
where:
bonds (distance) C4'-P energy: -64.986
bonds (distance) P-C4' energy: -59.320
flat angles C4'-P-C4' energy: -55.196
flat angles P-C4'-P energy: -38.864
tors. eta vs tors. theta energy: -58.153
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -804.518215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.518215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.016890 (E_RNA)
where:
Base-Base interactions energy: -547.264
where: short stacking energy: -234.937
Base-Backbone interact. energy: 2.248
local terms energy: -260.001363
where:
bonds (distance) C4'-P energy: -53.607
bonds (distance) P-C4' energy: -59.318
flat angles C4'-P-C4' energy: -60.966
flat angles P-C4'-P energy: -37.782
tors. eta vs tors. theta energy: -48.328
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -728.307155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.307155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.063800 (E_RNA)
where:
Base-Base interactions energy: -480.808
where: short stacking energy: -201.729
Base-Backbone interact. energy: 3.179
local terms energy: -253.434927
where:
bonds (distance) C4'-P energy: -54.122
bonds (distance) P-C4' energy: -61.938
flat angles C4'-P-C4' energy: -51.645
flat angles P-C4'-P energy: -41.995
tors. eta vs tors. theta energy: -43.735
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: 3
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -694.810949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.810949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.210121 (E_RNA)
where:
Base-Base interactions energy: -490.433
where: short stacking energy: -189.482
Base-Backbone interact. energy: -0.428
local terms energy: -204.348662
where:
bonds (distance) C4'-P energy: -60.705
bonds (distance) P-C4' energy: -47.594
flat angles C4'-P-C4' energy: -33.838
flat angles P-C4'-P energy: -28.237
tors. eta vs tors. theta energy: -33.975
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -1138.493228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.493228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.092045 (E_RNA)
where:
Base-Base interactions energy: -774.537
where: short stacking energy: -341.351
Base-Backbone interact. energy: 1.252
local terms energy: -365.807687
where:
bonds (distance) C4'-P energy: -68.598
bonds (distance) P-C4' energy: -70.870
flat angles C4'-P-C4' energy: -72.361
flat angles P-C4'-P energy: -53.505
tors. eta vs tors. theta energy: -100.473
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -1084.952383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.952383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.527359 (E_RNA)
where:
Base-Base interactions energy: -751.718
where: short stacking energy: -328.922
Base-Backbone interact. energy: -0.326
local terms energy: -334.604983
where:
bonds (distance) C4'-P energy: -61.664
bonds (distance) P-C4' energy: -66.631
flat angles C4'-P-C4' energy: -71.908
flat angles P-C4'-P energy: -47.818
tors. eta vs tors. theta energy: -86.583
Dist. restrs. and SS energy: 1.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -1024.792637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.792637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.128692 (E_RNA)
where:
Base-Base interactions energy: -686.321
where: short stacking energy: -315.678
Base-Backbone interact. energy: -0.391
local terms energy: -338.416626
where:
bonds (distance) C4'-P energy: -55.432
bonds (distance) P-C4' energy: -66.089
flat angles C4'-P-C4' energy: -78.358
flat angles P-C4'-P energy: -51.273
tors. eta vs tors. theta energy: -87.265
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -1024.329599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.329599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.838504 (E_RNA)
where:
Base-Base interactions energy: -698.674
where: short stacking energy: -289.683
Base-Backbone interact. energy: 0.936
local terms energy: -327.100337
where:
bonds (distance) C4'-P energy: -61.440
bonds (distance) P-C4' energy: -65.645
flat angles C4'-P-C4' energy: -71.391
flat angles P-C4'-P energy: -47.406
tors. eta vs tors. theta energy: -81.219
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -990.274575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.274575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.928090 (E_RNA)
where:
Base-Base interactions energy: -675.323
where: short stacking energy: -292.997
Base-Backbone interact. energy: -1.066
local terms energy: -314.539261
where:
bonds (distance) C4'-P energy: -68.734
bonds (distance) P-C4' energy: -49.510
flat angles C4'-P-C4' energy: -70.305
flat angles P-C4'-P energy: -45.169
tors. eta vs tors. theta energy: -80.822
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -900.577939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.577939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.926035 (E_RNA)
where:
Base-Base interactions energy: -612.496
where: short stacking energy: -277.773
Base-Backbone interact. energy: 1.570
local terms energy: -290.000296
where:
bonds (distance) C4'-P energy: -57.871
bonds (distance) P-C4' energy: -53.846
flat angles C4'-P-C4' energy: -65.833
flat angles P-C4'-P energy: -38.528
tors. eta vs tors. theta energy: -73.922
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -771.975700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.975700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.911516 (E_RNA)
where:
Base-Base interactions energy: -506.044
where: short stacking energy: -212.189
Base-Backbone interact. energy: 0.026
local terms energy: -281.894222
where:
bonds (distance) C4'-P energy: -61.680
bonds (distance) P-C4' energy: -64.089
flat angles C4'-P-C4' energy: -58.284
flat angles P-C4'-P energy: -44.941
tors. eta vs tors. theta energy: -52.899
Dist. restrs. and SS energy: 15.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -822.644420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.644420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.379881 (E_RNA)
where:
Base-Base interactions energy: -540.170
where: short stacking energy: -225.984
Base-Backbone interact. energy: -0.680
local terms energy: -282.529945
where:
bonds (distance) C4'-P energy: -59.739
bonds (distance) P-C4' energy: -61.375
flat angles C4'-P-C4' energy: -58.764
flat angles P-C4'-P energy: -45.507
tors. eta vs tors. theta energy: -57.144
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -712.367838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.367838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.353119 (E_RNA)
where:
Base-Base interactions energy: -487.667
where: short stacking energy: -198.485
Base-Backbone interact. energy: 5.795
local terms energy: -235.481488
where:
bonds (distance) C4'-P energy: -37.466
bonds (distance) P-C4' energy: -61.351
flat angles C4'-P-C4' energy: -63.519
flat angles P-C4'-P energy: -35.544
tors. eta vs tors. theta energy: -37.602
Dist. restrs. and SS energy: 4.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -702.813038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.813038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.979786 (E_RNA)
where:
Base-Base interactions energy: -462.904
where: short stacking energy: -185.423
Base-Backbone interact. energy: 1.952
local terms energy: -244.027609
where:
bonds (distance) C4'-P energy: -49.757
bonds (distance) P-C4' energy: -61.039
flat angles C4'-P-C4' energy: -45.772
flat angles P-C4'-P energy: -45.086
tors. eta vs tors. theta energy: -42.374
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: 1, replica: 2
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -1134.074020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.074020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.795975 (E_RNA)
where:
Base-Base interactions energy: -766.312
where: short stacking energy: -340.297
Base-Backbone interact. energy: 0.502
local terms energy: -369.260340
where:
bonds (distance) C4'-P energy: -72.952
bonds (distance) P-C4' energy: -65.854
flat angles C4'-P-C4' energy: -74.657
flat angles P-C4'-P energy: -57.132
tors. eta vs tors. theta energy: -98.665
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -1064.016255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.016255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.503993 (E_RNA)
where:
Base-Base interactions energy: -729.154
where: short stacking energy: -305.273
Base-Backbone interact. energy: -1.409
local terms energy: -333.940570
where:
bonds (distance) C4'-P energy: -57.772
bonds (distance) P-C4' energy: -63.107
flat angles C4'-P-C4' energy: -71.233
flat angles P-C4'-P energy: -54.333
tors. eta vs tors. theta energy: -87.495
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -1020.162568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.162568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.393738 (E_RNA)
where:
Base-Base interactions energy: -680.384
where: short stacking energy: -315.038
Base-Backbone interact. energy: -0.162
local terms energy: -339.848002
where:
bonds (distance) C4'-P energy: -69.010
bonds (distance) P-C4' energy: -60.948
flat angles C4'-P-C4' energy: -68.382
flat angles P-C4'-P energy: -47.694
tors. eta vs tors. theta energy: -93.814
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -1020.449566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.449566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.708949 (E_RNA)
where:
Base-Base interactions energy: -702.626
where: short stacking energy: -287.656
Base-Backbone interact. energy: -0.190
local terms energy: -317.892851
where:
bonds (distance) C4'-P energy: -68.908
bonds (distance) P-C4' energy: -56.229
flat angles C4'-P-C4' energy: -70.893
flat angles P-C4'-P energy: -51.988
tors. eta vs tors. theta energy: -69.876
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -965.533954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.533954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.994844 (E_RNA)
where:
Base-Base interactions energy: -667.894
where: short stacking energy: -285.135
Base-Backbone interact. energy: 8.749
local terms energy: -306.850113
where:
bonds (distance) C4'-P energy: -62.760
bonds (distance) P-C4' energy: -55.230
flat angles C4'-P-C4' energy: -70.596
flat angles P-C4'-P energy: -44.561
tors. eta vs tors. theta energy: -73.703
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -903.642092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.642092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.987384 (E_RNA)
where:
Base-Base interactions energy: -624.007
where: short stacking energy: -256.931
Base-Backbone interact. energy: 1.324
local terms energy: -281.304167
where:
bonds (distance) C4'-P energy: -58.919
bonds (distance) P-C4' energy: -59.829
flat angles C4'-P-C4' energy: -65.934
flat angles P-C4'-P energy: -40.248
tors. eta vs tors. theta energy: -56.375
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -846.434715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.434715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.337615 (E_RNA)
where:
Base-Base interactions energy: -563.029
where: short stacking energy: -240.349
Base-Backbone interact. energy: -0.633
local terms energy: -283.675070
where:
bonds (distance) C4'-P energy: -59.735
bonds (distance) P-C4' energy: -57.303
flat angles C4'-P-C4' energy: -61.879
flat angles P-C4'-P energy: -44.921
tors. eta vs tors. theta energy: -59.838
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -737.787785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.787785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.841218 (E_RNA)
where:
Base-Base interactions energy: -483.742
where: short stacking energy: -213.803
Base-Backbone interact. energy: -3.185
local terms energy: -267.123486
where:
bonds (distance) C4'-P energy: -58.279
bonds (distance) P-C4' energy: -62.086
flat angles C4'-P-C4' energy: -67.545
flat angles P-C4'-P energy: -36.365
tors. eta vs tors. theta energy: -42.849
Dist. restrs. and SS energy: 16.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -741.521539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.521539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.826731 (E_RNA)
where:
Base-Base interactions energy: -500.822
where: short stacking energy: -229.624
Base-Backbone interact. energy: -0.970
local terms energy: -241.034589
where:
bonds (distance) C4'-P energy: -49.661
bonds (distance) P-C4' energy: -63.053
flat angles C4'-P-C4' energy: -47.879
flat angles P-C4'-P energy: -31.357
tors. eta vs tors. theta energy: -49.085
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: 10, replica: 9
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -714.383998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.383998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.690265 (E_RNA)
where:
Base-Base interactions energy: -485.249
where: short stacking energy: -193.648
Base-Backbone interact. energy: 1.031
local terms energy: -234.472200
where:
bonds (distance) C4'-P energy: -58.647
bonds (distance) P-C4' energy: -54.127
flat angles C4'-P-C4' energy: -38.705
flat angles P-C4'-P energy: -39.412
tors. eta vs tors. theta energy: -43.580
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: 1, replica: 2
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -1130.823069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.823069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.121165 (E_RNA)
where:
Base-Base interactions energy: -778.634
where: short stacking energy: -341.355
Base-Backbone interact. energy: -0.010
local terms energy: -352.477735
where:
bonds (distance) C4'-P energy: -66.412
bonds (distance) P-C4' energy: -57.598
flat angles C4'-P-C4' energy: -71.960
flat angles P-C4'-P energy: -58.726
tors. eta vs tors. theta energy: -97.782
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -1071.575160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.575160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.695856 (E_RNA)
where:
Base-Base interactions energy: -723.550
where: short stacking energy: -324.661
Base-Backbone interact. energy: -1.686
local terms energy: -346.459862
where:
bonds (distance) C4'-P energy: -62.855
bonds (distance) P-C4' energy: -72.428
flat angles C4'-P-C4' energy: -78.944
flat angles P-C4'-P energy: -42.391
tors. eta vs tors. theta energy: -89.841
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -1050.867544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.867544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.239739 (E_RNA)
where:
Base-Base interactions energy: -700.740
where: short stacking energy: -320.245
Base-Backbone interact. energy: 0.040
local terms energy: -350.540532
where:
bonds (distance) C4'-P energy: -68.107
bonds (distance) P-C4' energy: -73.846
flat angles C4'-P-C4' energy: -70.236
flat angles P-C4'-P energy: -46.243
tors. eta vs tors. theta energy: -92.109
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -1083.564976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.564976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.760886 (E_RNA)
where:
Base-Base interactions energy: -741.613
where: short stacking energy: -322.190
Base-Backbone interact. energy: 2.342
local terms energy: -344.490281
where:
bonds (distance) C4'-P energy: -70.005
bonds (distance) P-C4' energy: -58.155
flat angles C4'-P-C4' energy: -79.263
flat angles P-C4'-P energy: -50.750
tors. eta vs tors. theta energy: -86.317
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -977.433849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.433849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.011263 (E_RNA)
where:
Base-Base interactions energy: -662.102
where: short stacking energy: -294.964
Base-Backbone interact. energy: 2.393
local terms energy: -318.302641
where:
bonds (distance) C4'-P energy: -60.119
bonds (distance) P-C4' energy: -70.529
flat angles C4'-P-C4' energy: -73.219
flat angles P-C4'-P energy: -41.602
tors. eta vs tors. theta energy: -72.834
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -875.415794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.415794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.722334 (E_RNA)
where:
Base-Base interactions energy: -577.912
where: short stacking energy: -236.474
Base-Backbone interact. energy: -1.149
local terms energy: -296.661209
where:
bonds (distance) C4'-P energy: -63.593
bonds (distance) P-C4' energy: -61.532
flat angles C4'-P-C4' energy: -64.915
flat angles P-C4'-P energy: -43.776
tors. eta vs tors. theta energy: -62.845
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -856.688653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.688653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.383107 (E_RNA)
where:
Base-Base interactions energy: -566.271
where: short stacking energy: -252.735
Base-Backbone interact. energy: 1.056
local terms energy: -292.168213
where:
bonds (distance) C4'-P energy: -59.308
bonds (distance) P-C4' energy: -63.786
flat angles C4'-P-C4' energy: -64.988
flat angles P-C4'-P energy: -37.817
tors. eta vs tors. theta energy: -66.269
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -732.811103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.811103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.377425 (E_RNA)
where:
Base-Base interactions energy: -491.661
where: short stacking energy: -209.658
Base-Backbone interact. energy: 0.766
local terms energy: -258.633884
where:
bonds (distance) C4'-P energy: -53.652
bonds (distance) P-C4' energy: -63.595
flat angles C4'-P-C4' energy: -60.744
flat angles P-C4'-P energy: -42.299
tors. eta vs tors. theta energy: -38.345
Dist. restrs. and SS energy: 16.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -735.318882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.318882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.455585 (E_RNA)
where:
Base-Base interactions energy: -496.530
where: short stacking energy: -201.316
Base-Backbone interact. energy: -1.352
local terms energy: -240.573943
where:
bonds (distance) C4'-P energy: -53.688
bonds (distance) P-C4' energy: -59.831
flat angles C4'-P-C4' energy: -53.692
flat angles P-C4'-P energy: -26.903
tors. eta vs tors. theta energy: -46.460
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: 10, replica: 9
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -710.354551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.354551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.630969 (E_RNA)
where:
Base-Base interactions energy: -453.086
where: short stacking energy: -200.694
Base-Backbone interact. energy: 2.543
local terms energy: -266.087311
where:
bonds (distance) C4'-P energy: -58.331
bonds (distance) P-C4' energy: -46.815
flat angles C4'-P-C4' energy: -74.891
flat angles P-C4'-P energy: -43.540
tors. eta vs tors. theta energy: -42.511
Dist. restrs. and SS energy: 6.276 (S_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: 56
Temperature: 0.900000
Total energy: -1136.807056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.807056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.042802 (E_RNA)
where:
Base-Base interactions energy: -767.471
where: short stacking energy: -356.003
Base-Backbone interact. energy: -0.430
local terms energy: -369.142256
where:
bonds (distance) C4'-P energy: -69.484
bonds (distance) P-C4' energy: -72.620
flat angles C4'-P-C4' energy: -75.814
flat angles P-C4'-P energy: -57.280
tors. eta vs tors. theta energy: -93.944
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -1118.145533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.145533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.451872 (E_RNA)
where:
Base-Base interactions energy: -755.798
where: short stacking energy: -331.671
Base-Backbone interact. energy: -0.436
local terms energy: -362.218099
where:
bonds (distance) C4'-P energy: -71.333
bonds (distance) P-C4' energy: -65.824
flat angles C4'-P-C4' energy: -73.974
flat angles P-C4'-P energy: -50.047
tors. eta vs tors. theta energy: -101.040
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -1092.453705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.453705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.176539 (E_RNA)
where:
Base-Base interactions energy: -734.278
where: short stacking energy: -331.303
Base-Backbone interact. energy: -0.390
local terms energy: -358.508484
where:
bonds (distance) C4'-P energy: -60.780
bonds (distance) P-C4' energy: -76.036
flat angles C4'-P-C4' energy: -74.933
flat angles P-C4'-P energy: -55.005
tors. eta vs tors. theta energy: -91.754
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -1002.572506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.572506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.785238 (E_RNA)
where:
Base-Base interactions energy: -674.796
where: short stacking energy: -298.696
Base-Backbone interact. energy: 0.072
local terms energy: -328.061171
where:
bonds (distance) C4'-P energy: -73.457
bonds (distance) P-C4' energy: -53.869
flat angles C4'-P-C4' energy: -72.283
flat angles P-C4'-P energy: -53.542
tors. eta vs tors. theta energy: -74.911
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -912.185216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.185216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.454738 (E_RNA)
where:
Base-Base interactions energy: -594.241
where: short stacking energy: -255.272
Base-Backbone interact. energy: -0.338
local terms energy: -317.875666
where:
bonds (distance) C4'-P energy: -64.011
bonds (distance) P-C4' energy: -65.750
flat angles C4'-P-C4' energy: -68.864
flat angles P-C4'-P energy: -50.318
tors. eta vs tors. theta energy: -68.934
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -926.219257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.219257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.131849 (E_RNA)
where:
Base-Base interactions energy: -637.636
where: short stacking energy: -270.143
Base-Backbone interact. energy: 0.574
local terms energy: -290.070094
where:
bonds (distance) C4'-P energy: -59.214
bonds (distance) P-C4' energy: -56.513
flat angles C4'-P-C4' energy: -67.760
flat angles P-C4'-P energy: -42.258
tors. eta vs tors. theta energy: -64.325
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: 10
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -842.894802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.894802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.309095 (E_RNA)
where:
Base-Base interactions energy: -556.550
where: short stacking energy: -253.314
Base-Backbone interact. energy: -0.256
local terms energy: -286.503342
where:
bonds (distance) C4'-P energy: -66.683
bonds (distance) P-C4' energy: -48.662
flat angles C4'-P-C4' energy: -67.582
flat angles P-C4'-P energy: -38.283
tors. eta vs tors. theta energy: -65.293
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -753.223050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.223050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.684567 (E_RNA)
where:
Base-Base interactions energy: -515.386
where: short stacking energy: -201.294
Base-Backbone interact. energy: -1.372
local terms energy: -245.976277
where:
bonds (distance) C4'-P energy: -54.509
bonds (distance) P-C4' energy: -59.153
flat angles C4'-P-C4' energy: -67.912
flat angles P-C4'-P energy: -26.904
tors. eta vs tors. theta energy: -37.499
Dist. restrs. and SS energy: 9.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -716.825341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.825341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.737959 (E_RNA)
where:
Base-Base interactions energy: -472.551
where: short stacking energy: -199.567
Base-Backbone interact. energy: -0.022
local terms energy: -249.165637
where:
bonds (distance) C4'-P energy: -45.573
bonds (distance) P-C4' energy: -62.316
flat angles C4'-P-C4' energy: -56.269
flat angles P-C4'-P energy: -34.986
tors. eta vs tors. theta energy: -50.021
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: 9
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -716.746726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.746726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.721367 (E_RNA)
where:
Base-Base interactions energy: -498.619
where: short stacking energy: -221.156
Base-Backbone interact. energy: 0.556
local terms energy: -223.657757
where:
bonds (distance) C4'-P energy: -45.541
bonds (distance) P-C4' energy: -53.368
flat angles C4'-P-C4' energy: -51.066
flat angles P-C4'-P energy: -31.877
tors. eta vs tors. theta energy: -41.806
Dist. restrs. and SS energy: 4.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -1118.122194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.122194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.462723 (E_RNA)
where:
Base-Base interactions energy: -753.653
where: short stacking energy: -348.698
Base-Backbone interact. energy: -0.485
local terms energy: -364.324611
where:
bonds (distance) C4'-P energy: -68.277
bonds (distance) P-C4' energy: -66.184
flat angles C4'-P-C4' energy: -71.791
flat angles P-C4'-P energy: -54.244
tors. eta vs tors. theta energy: -103.829
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -1098.817508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.817508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.222952 (E_RNA)
where:
Base-Base interactions energy: -758.686
where: short stacking energy: -345.181
Base-Backbone interact. energy: -2.485
local terms energy: -338.052642
where:
bonds (distance) C4'-P energy: -61.843
bonds (distance) P-C4' energy: -56.567
flat angles C4'-P-C4' energy: -74.149
flat angles P-C4'-P energy: -54.273
tors. eta vs tors. theta energy: -91.221
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -1114.597126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.597126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.997930 (E_RNA)
where:
Base-Base interactions energy: -769.029
where: short stacking energy: -324.229
Base-Backbone interact. energy: -1.825
local terms energy: -344.143010
where:
bonds (distance) C4'-P energy: -57.845
bonds (distance) P-C4' energy: -70.786
flat angles C4'-P-C4' energy: -68.932
flat angles P-C4'-P energy: -42.108
tors. eta vs tors. theta energy: -104.472
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -999.796929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.796929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.266515 (E_RNA)
where:
Base-Base interactions energy: -674.239
where: short stacking energy: -289.044
Base-Backbone interact. energy: -1.039
local terms energy: -324.988564
where:
bonds (distance) C4'-P energy: -57.320
bonds (distance) P-C4' energy: -59.301
flat angles C4'-P-C4' energy: -70.756
flat angles P-C4'-P energy: -52.700
tors. eta vs tors. theta energy: -84.912
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -932.791070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.791070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.356081 (E_RNA)
where:
Base-Base interactions energy: -631.795
where: short stacking energy: -293.313
Base-Backbone interact. energy: -0.227
local terms energy: -301.333978
where:
bonds (distance) C4'-P energy: -63.540
bonds (distance) P-C4' energy: -52.948
flat angles C4'-P-C4' energy: -64.994
flat angles P-C4'-P energy: -44.617
tors. eta vs tors. theta energy: -75.236
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -920.126948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.126948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.353856 (E_RNA)
where:
Base-Base interactions energy: -620.397
where: short stacking energy: -274.715
Base-Backbone interact. energy: -1.787
local terms energy: -298.169690
where:
bonds (distance) C4'-P energy: -58.083
bonds (distance) P-C4' energy: -55.793
flat angles C4'-P-C4' energy: -68.369
flat angles P-C4'-P energy: -43.425
tors. eta vs tors. theta energy: -72.501
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -841.474744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.474744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.493673 (E_RNA)
where:
Base-Base interactions energy: -566.763
where: short stacking energy: -242.331
Base-Backbone interact. energy: -0.871
local terms energy: -274.859740
where:
bonds (distance) C4'-P energy: -62.854
bonds (distance) P-C4' energy: -63.116
flat angles C4'-P-C4' energy: -50.731
flat angles P-C4'-P energy: -46.702
tors. eta vs tors. theta energy: -51.456
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -723.010133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.010133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.633954 (E_RNA)
where:
Base-Base interactions energy: -471.079
where: short stacking energy: -192.565
Base-Backbone interact. energy: 1.299
local terms energy: -254.854020
where:
bonds (distance) C4'-P energy: -59.874
bonds (distance) P-C4' energy: -59.833
flat angles C4'-P-C4' energy: -56.115
flat angles P-C4'-P energy: -48.096
tors. eta vs tors. theta energy: -30.936
Dist. restrs. and SS energy: 1.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -730.098145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.098145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.133878 (E_RNA)
where:
Base-Base interactions energy: -481.848
where: short stacking energy: -194.590
Base-Backbone interact. energy: -4.081
local terms energy: -260.684070
where:
bonds (distance) C4'-P energy: -54.472
bonds (distance) P-C4' energy: -63.579
flat angles C4'-P-C4' energy: -51.161
flat angles P-C4'-P energy: -43.523
tors. eta vs tors. theta energy: -47.949
Dist. restrs. and SS energy: 14.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.480 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -690.155496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.155496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.651415 (E_RNA)
where:
Base-Base interactions energy: -449.391
where: short stacking energy: -204.233
Base-Backbone interact. energy: 3.124
local terms energy: -246.219673
where:
bonds (distance) C4'-P energy: -62.323
bonds (distance) P-C4' energy: -59.255
flat angles C4'-P-C4' energy: -60.726
flat angles P-C4'-P energy: -26.535
tors. eta vs tors. theta energy: -37.382
Dist. restrs. and SS energy: 1.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -1105.279797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.279797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.593713 (E_RNA)
where:
Base-Base interactions energy: -770.556
where: short stacking energy: -330.325
Base-Backbone interact. energy: -0.310
local terms energy: -334.728221
where:
bonds (distance) C4'-P energy: -57.261
bonds (distance) P-C4' energy: -61.628
flat angles C4'-P-C4' energy: -70.215
flat angles P-C4'-P energy: -48.965
tors. eta vs tors. theta energy: -96.660
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -1107.467599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.467599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.839046 (E_RNA)
where:
Base-Base interactions energy: -766.210
where: short stacking energy: -325.433
Base-Backbone interact. energy: -3.374
local terms energy: -338.254620
where:
bonds (distance) C4'-P energy: -56.697
bonds (distance) P-C4' energy: -65.114
flat angles C4'-P-C4' energy: -73.999
flat angles P-C4'-P energy: -54.573
tors. eta vs tors. theta energy: -87.872
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -1099.108863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.108863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.373444 (E_RNA)
where:
Base-Base interactions energy: -745.001
where: short stacking energy: -320.781
Base-Backbone interact. energy: -0.700
local terms energy: -353.672178
where:
bonds (distance) C4'-P energy: -59.728
bonds (distance) P-C4' energy: -71.582
flat angles C4'-P-C4' energy: -77.967
flat angles P-C4'-P energy: -53.627
tors. eta vs tors. theta energy: -90.768
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -1022.354757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.354757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.507625 (E_RNA)
where:
Base-Base interactions energy: -705.897
where: short stacking energy: -322.229
Base-Backbone interact. energy: 1.711
local terms energy: -318.321527
where:
bonds (distance) C4'-P energy: -48.119
bonds (distance) P-C4' energy: -66.861
flat angles C4'-P-C4' energy: -71.585
flat angles P-C4'-P energy: -44.135
tors. eta vs tors. theta energy: -87.622
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -909.537589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.537589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.776183 (E_RNA)
where:
Base-Base interactions energy: -613.325
where: short stacking energy: -266.236
Base-Backbone interact. energy: -1.547
local terms energy: -294.904225
where:
bonds (distance) C4'-P energy: -57.759
bonds (distance) P-C4' energy: -50.785
flat angles C4'-P-C4' energy: -73.845
flat angles P-C4'-P energy: -45.846
tors. eta vs tors. theta energy: -66.669
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -873.649193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.649193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.901295 (E_RNA)
where:
Base-Base interactions energy: -574.229
where: short stacking energy: -263.341
Base-Backbone interact. energy: -2.570
local terms energy: -297.102725
where:
bonds (distance) C4'-P energy: -65.461
bonds (distance) P-C4' energy: -58.694
flat angles C4'-P-C4' energy: -65.885
flat angles P-C4'-P energy: -41.879
tors. eta vs tors. theta energy: -65.183
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -856.409491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.409491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.248067 (E_RNA)
where:
Base-Base interactions energy: -586.229
where: short stacking energy: -257.687
Base-Backbone interact. energy: 4.406
local terms energy: -275.425301
where:
bonds (distance) C4'-P energy: -48.614
bonds (distance) P-C4' energy: -51.622
flat angles C4'-P-C4' energy: -68.977
flat angles P-C4'-P energy: -42.516
tors. eta vs tors. theta energy: -63.696
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -729.678142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.678142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.684810 (E_RNA)
where:
Base-Base interactions energy: -499.556
where: short stacking energy: -217.889
Base-Backbone interact. energy: -0.855
local terms energy: -232.273854
where:
bonds (distance) C4'-P energy: -49.709
bonds (distance) P-C4' energy: -47.429
flat angles C4'-P-C4' energy: -61.438
flat angles P-C4'-P energy: -28.989
tors. eta vs tors. theta energy: -44.709
Dist. restrs. and SS energy: 3.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -720.570464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.570464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.382385 (E_RNA)
where:
Base-Base interactions energy: -487.806
where: short stacking energy: -213.155
Base-Backbone interact. energy: -2.452
local terms energy: -239.124693
where:
bonds (distance) C4'-P energy: -50.943
bonds (distance) P-C4' energy: -56.263
flat angles C4'-P-C4' energy: -62.482
flat angles P-C4'-P energy: -33.581
tors. eta vs tors. theta energy: -35.855
Dist. restrs. and SS energy: 8.812 (S_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: 58
Temperature: 1.350000
Total energy: -689.815946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.815946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.048166 (E_RNA)
where:
Base-Base interactions energy: -448.069
where: short stacking energy: -175.370
Base-Backbone interact. energy: -2.259
local terms energy: -240.720676
where:
bonds (distance) C4'-P energy: -58.050
bonds (distance) P-C4' energy: -64.142
flat angles C4'-P-C4' energy: -43.757
flat angles P-C4'-P energy: -44.316
tors. eta vs tors. theta energy: -30.457
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -1125.010971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.010971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.278415 (E_RNA)
where:
Base-Base interactions energy: -760.759
where: short stacking energy: -347.940
Base-Backbone interact. energy: 0.208
local terms energy: -364.727523
where:
bonds (distance) C4'-P energy: -62.983
bonds (distance) P-C4' energy: -67.575
flat angles C4'-P-C4' energy: -77.513
flat angles P-C4'-P energy: -61.480
tors. eta vs tors. theta energy: -95.177
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -1130.562976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.562976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.943573 (E_RNA)
where:
Base-Base interactions energy: -780.255
where: short stacking energy: -349.620
Base-Backbone interact. energy: -1.015
local terms energy: -349.673965
where:
bonds (distance) C4'-P energy: -63.014
bonds (distance) P-C4' energy: -62.862
flat angles C4'-P-C4' energy: -74.519
flat angles P-C4'-P energy: -54.604
tors. eta vs tors. theta energy: -94.675
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -1062.256856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.256856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.660437 (E_RNA)
where:
Base-Base interactions energy: -729.979
where: short stacking energy: -307.197
Base-Backbone interact. energy: -1.842
local terms energy: -330.839732
where:
bonds (distance) C4'-P energy: -59.992
bonds (distance) P-C4' energy: -68.590
flat angles C4'-P-C4' energy: -75.564
flat angles P-C4'-P energy: -48.057
tors. eta vs tors. theta energy: -78.637
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -1059.386451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.386451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.426484 (E_RNA)
where:
Base-Base interactions energy: -722.642
where: short stacking energy: -320.347
Base-Backbone interact. energy: -1.108
local terms energy: -335.676306
where:
bonds (distance) C4'-P energy: -65.256
bonds (distance) P-C4' energy: -65.569
flat angles C4'-P-C4' energy: -70.678
flat angles P-C4'-P energy: -47.667
tors. eta vs tors. theta energy: -86.507
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -956.262482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.262482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.941718 (E_RNA)
where:
Base-Base interactions energy: -637.710
where: short stacking energy: -293.756
Base-Backbone interact. energy: -1.389
local terms energy: -317.842918
where:
bonds (distance) C4'-P energy: -64.831
bonds (distance) P-C4' energy: -65.313
flat angles C4'-P-C4' energy: -56.371
flat angles P-C4'-P energy: -45.805
tors. eta vs tors. theta energy: -85.522
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -882.173818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.173818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.716048 (E_RNA)
where:
Base-Base interactions energy: -582.862
where: short stacking energy: -264.660
Base-Backbone interact. energy: 5.359
local terms energy: -305.213533
where:
bonds (distance) C4'-P energy: -57.016
bonds (distance) P-C4' energy: -68.295
flat angles C4'-P-C4' energy: -70.145
flat angles P-C4'-P energy: -41.784
tors. eta vs tors. theta energy: -67.975
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -845.016806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.016806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.297107 (E_RNA)
where:
Base-Base interactions energy: -554.199
where: short stacking energy: -249.346
Base-Backbone interact. energy: -0.656
local terms energy: -290.442855
where:
bonds (distance) C4'-P energy: -58.227
bonds (distance) P-C4' energy: -68.239
flat angles C4'-P-C4' energy: -57.857
flat angles P-C4'-P energy: -48.455
tors. eta vs tors. theta energy: -57.665
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -715.643560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.643560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.779668 (E_RNA)
where:
Base-Base interactions energy: -473.818
where: short stacking energy: -206.990
Base-Backbone interact. energy: 0.393
local terms energy: -245.354687
where:
bonds (distance) C4'-P energy: -46.543
bonds (distance) P-C4' energy: -59.935
flat angles C4'-P-C4' energy: -59.295
flat angles P-C4'-P energy: -44.955
tors. eta vs tors. theta energy: -34.627
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: 9, replica: 6
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -713.837962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.837962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.681237 (E_RNA)
where:
Base-Base interactions energy: -460.701
where: short stacking energy: -191.101
Base-Backbone interact. energy: 6.421
local terms energy: -266.401591
where:
bonds (distance) C4'-P energy: -63.001
bonds (distance) P-C4' energy: -55.107
flat angles C4'-P-C4' energy: -67.161
flat angles P-C4'-P energy: -33.648
tors. eta vs tors. theta energy: -47.485
Dist. restrs. and SS energy: 6.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -722.341154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.341154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.117635 (E_RNA)
where:
Base-Base interactions energy: -500.027
where: short stacking energy: -208.488
Base-Backbone interact. energy: 2.531
local terms energy: -225.621759
where:
bonds (distance) C4'-P energy: -52.469
bonds (distance) P-C4' energy: -50.080
flat angles C4'-P-C4' energy: -48.479
flat angles P-C4'-P energy: -33.683
tors. eta vs tors. theta energy: -40.910
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -1155.559127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.559127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.909279 (E_RNA)
where:
Base-Base interactions energy: -797.756
where: short stacking energy: -348.401
Base-Backbone interact. energy: -0.293
local terms energy: -357.859888
where:
bonds (distance) C4'-P energy: -67.547
bonds (distance) P-C4' energy: -63.476
flat angles C4'-P-C4' energy: -73.298
flat angles P-C4'-P energy: -53.176
tors. eta vs tors. theta energy: -100.363
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -1110.826839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.826839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.978204 (E_RNA)
where:
Base-Base interactions energy: -774.323
where: short stacking energy: -350.128
Base-Backbone interact. energy: -0.595
local terms energy: -336.059783
where:
bonds (distance) C4'-P energy: -63.999
bonds (distance) P-C4' energy: -63.883
flat angles C4'-P-C4' energy: -71.807
flat angles P-C4'-P energy: -41.636
tors. eta vs tors. theta energy: -94.735
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -1067.339973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.339973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.809010 (E_RNA)
where:
Base-Base interactions energy: -719.240
where: short stacking energy: -315.189
Base-Backbone interact. energy: -1.192
local terms energy: -347.376540
where:
bonds (distance) C4'-P energy: -67.209
bonds (distance) P-C4' energy: -65.321
flat angles C4'-P-C4' energy: -72.396
flat angles P-C4'-P energy: -50.285
tors. eta vs tors. theta energy: -92.165
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -991.757712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.757712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.965482 (E_RNA)
where:
Base-Base interactions energy: -677.358
where: short stacking energy: -297.302
Base-Backbone interact. energy: -1.021
local terms energy: -313.586782
where:
bonds (distance) C4'-P energy: -45.921
bonds (distance) P-C4' energy: -67.171
flat angles C4'-P-C4' energy: -74.872
flat angles P-C4'-P energy: -46.078
tors. eta vs tors. theta energy: -79.545
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -914.271017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.271017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.557930 (E_RNA)
where:
Base-Base interactions energy: -639.834
where: short stacking energy: -286.836
Base-Backbone interact. energy: -2.019
local terms energy: -273.704912
where:
bonds (distance) C4'-P energy: -55.877
bonds (distance) P-C4' energy: -55.743
flat angles C4'-P-C4' energy: -53.033
flat angles P-C4'-P energy: -47.667
tors. eta vs tors. theta energy: -61.384
Dist. restrs. and SS energy: 1.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -884.555216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.555216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.284063 (E_RNA)
where:
Base-Base interactions energy: -593.684
where: short stacking energy: -271.695
Base-Backbone interact. energy: -1.789
local terms energy: -289.811532
where:
bonds (distance) C4'-P energy: -59.481
bonds (distance) P-C4' energy: -71.879
flat angles C4'-P-C4' energy: -59.679
flat angles P-C4'-P energy: -37.139
tors. eta vs tors. theta energy: -61.634
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -848.194050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.194050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.685661 (E_RNA)
where:
Base-Base interactions energy: -583.362
where: short stacking energy: -241.057
Base-Backbone interact. energy: -1.774
local terms energy: -263.549248
where:
bonds (distance) C4'-P energy: -56.220
bonds (distance) P-C4' energy: -54.490
flat angles C4'-P-C4' energy: -59.721
flat angles P-C4'-P energy: -42.869
tors. eta vs tors. theta energy: -50.250
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -726.580189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.580189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.321008 (E_RNA)
where:
Base-Base interactions energy: -487.706
where: short stacking energy: -195.725
Base-Backbone interact. energy: 1.539
local terms energy: -241.154384
where:
bonds (distance) C4'-P energy: -59.621
bonds (distance) P-C4' energy: -69.809
flat angles C4'-P-C4' energy: -44.871
flat angles P-C4'-P energy: -37.981
tors. eta vs tors. theta energy: -28.872
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -731.746519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.746519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.381458 (E_RNA)
where:
Base-Base interactions energy: -495.984
where: short stacking energy: -219.861
Base-Backbone interact. energy: -0.436
local terms energy: -237.961401
where:
bonds (distance) C4'-P energy: -57.145
bonds (distance) P-C4' energy: -48.999
flat angles C4'-P-C4' energy: -55.642
flat angles P-C4'-P energy: -33.619
tors. eta vs tors. theta energy: -42.556
Dist. restrs. and SS energy: 2.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -719.567926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.567926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.538557 (E_RNA)
where:
Base-Base interactions energy: -492.723
where: short stacking energy: -196.369
Base-Backbone interact. energy: 2.540
local terms energy: -236.355722
where:
bonds (distance) C4'-P energy: -46.570
bonds (distance) P-C4' energy: -57.045
flat angles C4'-P-C4' energy: -64.468
flat angles P-C4'-P energy: -25.708
tors. eta vs tors. theta energy: -42.565
Dist. restrs. and SS energy: 6.971 (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: 2
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -1153.287623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.287623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.498415 (E_RNA)
where:
Base-Base interactions energy: -784.983
where: short stacking energy: -357.599
Base-Backbone interact. energy: 1.027
local terms energy: -369.542287
where:
bonds (distance) C4'-P energy: -62.290
bonds (distance) P-C4' energy: -75.949
flat angles C4'-P-C4' energy: -78.766
flat angles P-C4'-P energy: -53.520
tors. eta vs tors. theta energy: -99.017
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -1111.652530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.652530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.148254 (E_RNA)
where:
Base-Base interactions energy: -749.498
where: short stacking energy: -336.330
Base-Backbone interact. energy: -1.035
local terms energy: -361.615096
where:
bonds (distance) C4'-P energy: -66.589
bonds (distance) P-C4' energy: -70.504
flat angles C4'-P-C4' energy: -72.551
flat angles P-C4'-P energy: -53.203
tors. eta vs tors. theta energy: -98.769
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -1056.252776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.252776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.433775 (E_RNA)
where:
Base-Base interactions energy: -721.706
where: short stacking energy: -315.112
Base-Backbone interact. energy: -0.404
local terms energy: -334.322907
where:
bonds (distance) C4'-P energy: -57.608
bonds (distance) P-C4' energy: -72.776
flat angles C4'-P-C4' energy: -62.736
flat angles P-C4'-P energy: -49.348
tors. eta vs tors. theta energy: -91.854
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -1010.613787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.613787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.796977 (E_RNA)
where:
Base-Base interactions energy: -689.650
where: short stacking energy: -291.294
Base-Backbone interact. energy: -0.034
local terms energy: -321.112982
where:
bonds (distance) C4'-P energy: -67.683
bonds (distance) P-C4' energy: -66.083
flat angles C4'-P-C4' energy: -69.343
flat angles P-C4'-P energy: -45.072
tors. eta vs tors. theta energy: -72.932
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -928.984132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.984132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.208064 (E_RNA)
where:
Base-Base interactions energy: -611.757
where: short stacking energy: -274.468
Base-Backbone interact. energy: 0.865
local terms energy: -318.315512
where:
bonds (distance) C4'-P energy: -62.822
bonds (distance) P-C4' energy: -68.782
flat angles C4'-P-C4' energy: -63.187
flat angles P-C4'-P energy: -51.611
tors. eta vs tors. theta energy: -71.913
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -920.354048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.354048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.996601 (E_RNA)
where:
Base-Base interactions energy: -609.002
where: short stacking energy: -267.646
Base-Backbone interact. energy: -0.796
local terms energy: -311.199065
where:
bonds (distance) C4'-P energy: -57.069
bonds (distance) P-C4' energy: -66.894
flat angles C4'-P-C4' energy: -62.494
flat angles P-C4'-P energy: -52.312
tors. eta vs tors. theta energy: -72.430
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -841.571004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.571004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.722859 (E_RNA)
where:
Base-Base interactions energy: -555.153
where: short stacking energy: -238.311
Base-Backbone interact. energy: 2.236
local terms energy: -289.805239
where:
bonds (distance) C4'-P energy: -58.671
bonds (distance) P-C4' energy: -61.456
flat angles C4'-P-C4' energy: -73.298
flat angles P-C4'-P energy: -42.022
tors. eta vs tors. theta energy: -54.357
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: 8, replica: 3
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -745.120444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.120444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.665669 (E_RNA)
where:
Base-Base interactions energy: -487.904
where: short stacking energy: -216.749
Base-Backbone interact. energy: -2.392
local terms energy: -258.369883
where:
bonds (distance) C4'-P energy: -50.502
bonds (distance) P-C4' energy: -61.795
flat angles C4'-P-C4' energy: -68.805
flat angles P-C4'-P energy: -40.091
tors. eta vs tors. theta energy: -37.176
Dist. restrs. and SS energy: 3.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -726.957998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.957998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.464764 (E_RNA)
where:
Base-Base interactions energy: -469.575
where: short stacking energy: -188.298
Base-Backbone interact. energy: 2.706
local terms energy: -263.595720
where:
bonds (distance) C4'-P energy: -59.699
bonds (distance) P-C4' energy: -68.560
flat angles C4'-P-C4' energy: -56.396
flat angles P-C4'-P energy: -38.250
tors. eta vs tors. theta energy: -40.691
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: 6
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -737.509493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.509493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.442699 (E_RNA)
where:
Base-Base interactions energy: -496.561
where: short stacking energy: -199.278
Base-Backbone interact. energy: -0.604
local terms energy: -241.278271
where:
bonds (distance) C4'-P energy: -46.319
bonds (distance) P-C4' energy: -52.871
flat angles C4'-P-C4' energy: -58.651
flat angles P-C4'-P energy: -35.563
tors. eta vs tors. theta energy: -47.874
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -1114.246900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.246900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.502772 (E_RNA)
where:
Base-Base interactions energy: -768.064
where: short stacking energy: -336.514
Base-Backbone interact. energy: -1.519
local terms energy: -344.919190
where:
bonds (distance) C4'-P energy: -76.105
bonds (distance) P-C4' energy: -66.825
flat angles C4'-P-C4' energy: -67.230
flat angles P-C4'-P energy: -44.376
tors. eta vs tors. theta energy: -90.383
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -1107.373267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.373267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.573094 (E_RNA)
where:
Base-Base interactions energy: -750.445
where: short stacking energy: -337.188
Base-Backbone interact. energy: -0.414
local terms energy: -356.713387
where:
bonds (distance) C4'-P energy: -63.144
bonds (distance) P-C4' energy: -71.527
flat angles C4'-P-C4' energy: -72.649
flat angles P-C4'-P energy: -52.490
tors. eta vs tors. theta energy: -96.904
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -1047.635520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.635520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.791334 (E_RNA)
where:
Base-Base interactions energy: -712.545
where: short stacking energy: -319.856
Base-Backbone interact. energy: -0.973
local terms energy: -334.273066
where:
bonds (distance) C4'-P energy: -65.343
bonds (distance) P-C4' energy: -64.356
flat angles C4'-P-C4' energy: -70.285
flat angles P-C4'-P energy: -55.008
tors. eta vs tors. theta energy: -79.282
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -1034.210069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.210069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.560671 (E_RNA)
where:
Base-Base interactions energy: -717.874
where: short stacking energy: -309.957
Base-Backbone interact. energy: -0.865
local terms energy: -315.822026
where:
bonds (distance) C4'-P energy: -60.278
bonds (distance) P-C4' energy: -57.282
flat angles C4'-P-C4' energy: -64.703
flat angles P-C4'-P energy: -51.787
tors. eta vs tors. theta energy: -81.772
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -940.583142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.583142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.037721 (E_RNA)
where:
Base-Base interactions energy: -623.805
where: short stacking energy: -271.141
Base-Backbone interact. energy: 0.428
local terms energy: -317.661160
where:
bonds (distance) C4'-P energy: -58.165
bonds (distance) P-C4' energy: -68.562
flat angles C4'-P-C4' energy: -75.854
flat angles P-C4'-P energy: -47.223
tors. eta vs tors. theta energy: -67.857
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -870.374639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.374639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.293839 (E_RNA)
where:
Base-Base interactions energy: -562.688
where: short stacking energy: -253.882
Base-Backbone interact. energy: -0.482
local terms energy: -308.123164
where:
bonds (distance) C4'-P energy: -57.958
bonds (distance) P-C4' energy: -61.510
flat angles C4'-P-C4' energy: -74.280
flat angles P-C4'-P energy: -52.862
tors. eta vs tors. theta energy: -61.513
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: 7, replica: 10
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -865.709581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.709581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.523956 (E_RNA)
where:
Base-Base interactions energy: -570.736
where: short stacking energy: -270.629
Base-Backbone interact. energy: 1.419
local terms energy: -297.206991
where:
bonds (distance) C4'-P energy: -61.110
bonds (distance) P-C4' energy: -55.435
flat angles C4'-P-C4' energy: -65.649
flat angles P-C4'-P energy: -38.573
tors. eta vs tors. theta energy: -76.441
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -734.854048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.854048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.221957 (E_RNA)
where:
Base-Base interactions energy: -488.406
where: short stacking energy: -212.040
Base-Backbone interact. energy: -0.142
local terms energy: -252.674130
where:
bonds (distance) C4'-P energy: -58.483
bonds (distance) P-C4' energy: -53.899
flat angles C4'-P-C4' energy: -60.374
flat angles P-C4'-P energy: -46.562
tors. eta vs tors. theta energy: -33.355
Dist. restrs. and SS energy: 6.368 (S_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: 62
Temperature: 1.300000
Total energy: -792.205294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.205294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.807828 (E_RNA)
where:
Base-Base interactions energy: -522.575
where: short stacking energy: -214.977
Base-Backbone interact. energy: -0.914
local terms energy: -269.318798
where:
bonds (distance) C4'-P energy: -56.435
bonds (distance) P-C4' energy: -66.262
flat angles C4'-P-C4' energy: -70.781
flat angles P-C4'-P energy: -26.104
tors. eta vs tors. theta energy: -49.737
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -703.618328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.618328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.642632 (E_RNA)
where:
Base-Base interactions energy: -449.119
where: short stacking energy: -191.293
Base-Backbone interact. energy: 1.790
local terms energy: -258.313143
where:
bonds (distance) C4'-P energy: -51.231
bonds (distance) P-C4' energy: -66.602
flat angles C4'-P-C4' energy: -60.590
flat angles P-C4'-P energy: -39.303
tors. eta vs tors. theta energy: -40.587
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: 2
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -1150.526613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.526613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.592444 (E_RNA)
where:
Base-Base interactions energy: -797.376
where: short stacking energy: -359.650
Base-Backbone interact. energy: -0.455
local terms energy: -352.761263
where:
bonds (distance) C4'-P energy: -48.488
bonds (distance) P-C4' energy: -71.694
flat angles C4'-P-C4' energy: -80.298
flat angles P-C4'-P energy: -49.688
tors. eta vs tors. theta energy: -102.593
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -1135.224402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.224402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.722961 (E_RNA)
where:
Base-Base interactions energy: -764.643
where: short stacking energy: -356.005
Base-Backbone interact. energy: -0.864
local terms energy: -370.215725
where:
bonds (distance) C4'-P energy: -67.864
bonds (distance) P-C4' energy: -71.008
flat angles C4'-P-C4' energy: -79.964
flat angles P-C4'-P energy: -46.556
tors. eta vs tors. theta energy: -104.824
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -1040.951291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.951291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.142890 (E_RNA)
where:
Base-Base interactions energy: -713.234
where: short stacking energy: -313.715
Base-Backbone interact. energy: 0.751
local terms energy: -329.781625
where:
bonds (distance) C4'-P energy: -65.584
bonds (distance) P-C4' energy: -65.502
flat angles C4'-P-C4' energy: -71.062
flat angles P-C4'-P energy: -38.871
tors. eta vs tors. theta energy: -88.763
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -1041.376933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.376933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.908526 (E_RNA)
where:
Base-Base interactions energy: -715.531
where: short stacking energy: -318.897
Base-Backbone interact. energy: -0.636
local terms energy: -325.741331
where:
bonds (distance) C4'-P energy: -58.049
bonds (distance) P-C4' energy: -62.729
flat angles C4'-P-C4' energy: -68.607
flat angles P-C4'-P energy: -49.594
tors. eta vs tors. theta energy: -86.762
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -915.081276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.081276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.921622 (E_RNA)
where:
Base-Base interactions energy: -617.254
where: short stacking energy: -281.673
Base-Backbone interact. energy: -0.596
local terms energy: -298.071396
where:
bonds (distance) C4'-P energy: -64.965
bonds (distance) P-C4' energy: -52.900
flat angles C4'-P-C4' energy: -71.661
flat angles P-C4'-P energy: -41.925
tors. eta vs tors. theta energy: -66.620
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -861.398216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.398216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.769596 (E_RNA)
where:
Base-Base interactions energy: -565.544
where: short stacking energy: -254.426
Base-Backbone interact. energy: -0.284
local terms energy: -296.940692
where:
bonds (distance) C4'-P energy: -53.724
bonds (distance) P-C4' energy: -68.186
flat angles C4'-P-C4' energy: -60.228
flat angles P-C4'-P energy: -51.577
tors. eta vs tors. theta energy: -63.225
Dist. restrs. and SS energy: 1.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -837.091739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.091739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.499583 (E_RNA)
where:
Base-Base interactions energy: -549.845
where: short stacking energy: -239.622
Base-Backbone interact. energy: 0.194
local terms energy: -287.848564
where:
bonds (distance) C4'-P energy: -62.159
bonds (distance) P-C4' energy: -65.322
flat angles C4'-P-C4' energy: -60.795
flat angles P-C4'-P energy: -45.853
tors. eta vs tors. theta energy: -53.720
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -798.969315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.969315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.735764 (E_RNA)
where:
Base-Base interactions energy: -519.579
where: short stacking energy: -222.890
Base-Backbone interact. energy: 1.345
local terms energy: -281.501353
where:
bonds (distance) C4'-P energy: -60.399
bonds (distance) P-C4' energy: -61.635
flat angles C4'-P-C4' energy: -62.176
flat angles P-C4'-P energy: -45.871
tors. eta vs tors. theta energy: -51.420
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -723.169776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.169776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.503483 (E_RNA)
where:
Base-Base interactions energy: -492.781
where: short stacking energy: -211.218
Base-Backbone interact. energy: 2.991
local terms energy: -236.713592
where:
bonds (distance) C4'-P energy: -46.060
bonds (distance) P-C4' energy: -47.254
flat angles C4'-P-C4' energy: -64.462
flat angles P-C4'-P energy: -41.510
tors. eta vs tors. theta energy: -37.427
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: 9
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -687.862197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.862197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.437747 (E_RNA)
where:
Base-Base interactions energy: -467.439
where: short stacking energy: -193.543
Base-Backbone interact. energy: 2.365
local terms energy: -226.363575
where:
bonds (distance) C4'-P energy: -47.555
bonds (distance) P-C4' energy: -65.611
flat angles C4'-P-C4' energy: -58.493
flat angles P-C4'-P energy: -18.479
tors. eta vs tors. theta energy: -36.226
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: 1, replica: 2
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -1144.122444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.122444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.342020 (E_RNA)
where:
Base-Base interactions energy: -775.353
where: short stacking energy: -348.256
Base-Backbone interact. energy: -0.705
local terms energy: -368.283602
where:
bonds (distance) C4'-P energy: -63.788
bonds (distance) P-C4' energy: -68.540
flat angles C4'-P-C4' energy: -83.310
flat angles P-C4'-P energy: -56.465
tors. eta vs tors. theta energy: -96.181
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -1147.956069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.956069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.224467 (E_RNA)
where:
Base-Base interactions energy: -766.990
where: short stacking energy: -326.953
Base-Backbone interact. energy: 0.408
local terms energy: -381.642270
where:
bonds (distance) C4'-P energy: -69.146
bonds (distance) P-C4' energy: -73.823
flat angles C4'-P-C4' energy: -83.797
flat angles P-C4'-P energy: -57.692
tors. eta vs tors. theta energy: -97.184
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -1061.866876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.866876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.223618 (E_RNA)
where:
Base-Base interactions energy: -717.469
where: short stacking energy: -312.732
Base-Backbone interact. energy: 0.505
local terms energy: -345.258720
where:
bonds (distance) C4'-P energy: -64.924
bonds (distance) P-C4' energy: -64.042
flat angles C4'-P-C4' energy: -72.138
flat angles P-C4'-P energy: -55.106
tors. eta vs tors. theta energy: -89.048
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -996.147651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.147651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.377407 (E_RNA)
where:
Base-Base interactions energy: -686.310
where: short stacking energy: -296.919
Base-Backbone interact. energy: 4.415
local terms energy: -314.481453
where:
bonds (distance) C4'-P energy: -47.452
bonds (distance) P-C4' energy: -61.405
flat angles C4'-P-C4' energy: -68.181
flat angles P-C4'-P energy: -52.328
tors. eta vs tors. theta energy: -85.116
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -936.349984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.349984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.463549 (E_RNA)
where:
Base-Base interactions energy: -621.898
where: short stacking energy: -301.575
Base-Backbone interact. energy: -0.675
local terms energy: -313.890869
where:
bonds (distance) C4'-P energy: -66.032
bonds (distance) P-C4' energy: -54.088
flat angles C4'-P-C4' energy: -66.240
flat angles P-C4'-P energy: -46.530
tors. eta vs tors. theta energy: -81.001
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -859.068545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.068545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.425490 (E_RNA)
where:
Base-Base interactions energy: -578.882
where: short stacking energy: -267.477
Base-Backbone interact. energy: -0.784
local terms energy: -279.759169
where:
bonds (distance) C4'-P energy: -59.431
bonds (distance) P-C4' energy: -53.467
flat angles C4'-P-C4' energy: -70.775
flat angles P-C4'-P energy: -34.293
tors. eta vs tors. theta energy: -61.793
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -846.555945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.555945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.957776 (E_RNA)
where:
Base-Base interactions energy: -563.965
where: short stacking energy: -245.640
Base-Backbone interact. energy: -1.016
local terms energy: -282.325450
where:
bonds (distance) C4'-P energy: -51.074
bonds (distance) P-C4' energy: -65.824
flat angles C4'-P-C4' energy: -64.134
flat angles P-C4'-P energy: -41.651
tors. eta vs tors. theta energy: -59.642
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -796.522549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.522549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.265941 (E_RNA)
where:
Base-Base interactions energy: -523.230
where: short stacking energy: -224.800
Base-Backbone interact. energy: -1.151
local terms energy: -273.979765
where:
bonds (distance) C4'-P energy: -47.878
bonds (distance) P-C4' energy: -64.261
flat angles C4'-P-C4' energy: -54.038
flat angles P-C4'-P energy: -46.059
tors. eta vs tors. theta energy: -61.745
Dist. restrs. and SS energy: 1.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -705.297712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.297712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.322320 (E_RNA)
where:
Base-Base interactions energy: -473.198
where: short stacking energy: -182.865
Base-Backbone interact. energy: -0.517
local terms energy: -233.606827
where:
bonds (distance) C4'-P energy: -53.991
bonds (distance) P-C4' energy: -64.907
flat angles C4'-P-C4' energy: -43.517
flat angles P-C4'-P energy: -35.175
tors. eta vs tors. theta energy: -36.016
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: 10, replica: 3
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -691.819833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.819833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.875918 (E_RNA)
where:
Base-Base interactions energy: -451.504
where: short stacking energy: -207.558
Base-Backbone interact. energy: 1.779
local terms energy: -248.151420
where:
bonds (distance) C4'-P energy: -65.168
bonds (distance) P-C4' energy: -54.982
flat angles C4'-P-C4' energy: -58.230
flat angles P-C4'-P energy: -21.756
tors. eta vs tors. theta energy: -48.016
Dist. restrs. and SS energy: 6.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -1163.716351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.716351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.944894 (E_RNA)
where:
Base-Base interactions energy: -793.434
where: short stacking energy: -340.609
Base-Backbone interact. energy: -1.607
local terms energy: -368.904176
where:
bonds (distance) C4'-P energy: -60.115
bonds (distance) P-C4' energy: -73.429
flat angles C4'-P-C4' energy: -83.391
flat angles P-C4'-P energy: -51.992
tors. eta vs tors. theta energy: -99.978
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -1118.857677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.857677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.165590 (E_RNA)
where:
Base-Base interactions energy: -763.223
where: short stacking energy: -328.753
Base-Backbone interact. energy: -0.662
local terms energy: -355.281117
where:
bonds (distance) C4'-P energy: -69.750
bonds (distance) P-C4' energy: -68.783
flat angles C4'-P-C4' energy: -70.307
flat angles P-C4'-P energy: -51.858
tors. eta vs tors. theta energy: -94.584
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -1094.790998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.790998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.487704 (E_RNA)
where:
Base-Base interactions energy: -736.526
where: short stacking energy: -339.502
Base-Backbone interact. energy: -0.931
local terms energy: -358.030522
where:
bonds (distance) C4'-P energy: -72.000
bonds (distance) P-C4' energy: -62.870
flat angles C4'-P-C4' energy: -70.081
flat angles P-C4'-P energy: -56.600
tors. eta vs tors. theta energy: -96.479
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -1002.875640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.875640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.039389 (E_RNA)
where:
Base-Base interactions energy: -685.349
where: short stacking energy: -305.301
Base-Backbone interact. energy: 1.068
local terms energy: -318.758927
where:
bonds (distance) C4'-P energy: -64.299
bonds (distance) P-C4' energy: -64.572
flat angles C4'-P-C4' energy: -63.232
flat angles P-C4'-P energy: -47.501
tors. eta vs tors. theta energy: -79.154
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -927.060765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.060765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.093518 (E_RNA)
where:
Base-Base interactions energy: -618.711
where: short stacking energy: -300.749
Base-Backbone interact. energy: -0.737
local terms energy: -308.644758
where:
bonds (distance) C4'-P energy: -57.741
bonds (distance) P-C4' energy: -58.913
flat angles C4'-P-C4' energy: -67.660
flat angles P-C4'-P energy: -39.468
tors. eta vs tors. theta energy: -84.862
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -880.648625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.648625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.883476 (E_RNA)
where:
Base-Base interactions energy: -565.562
where: short stacking energy: -248.031
Base-Backbone interact. energy: 0.144
local terms energy: -316.100719
where:
bonds (distance) C4'-P energy: -55.264
bonds (distance) P-C4' energy: -71.421
flat angles C4'-P-C4' energy: -74.306
flat angles P-C4'-P energy: -52.882
tors. eta vs tors. theta energy: -62.227
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -876.056256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.056256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.377436 (E_RNA)
where:
Base-Base interactions energy: -565.636
where: short stacking energy: -253.684
Base-Backbone interact. energy: -0.719
local terms energy: -310.022355
where:
bonds (distance) C4'-P energy: -64.750
bonds (distance) P-C4' energy: -58.993
flat angles C4'-P-C4' energy: -72.122
flat angles P-C4'-P energy: -41.400
tors. eta vs tors. theta energy: -72.758
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -805.309076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.309076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.155888 (E_RNA)
where:
Base-Base interactions energy: -530.916
where: short stacking energy: -222.197
Base-Backbone interact. energy: -1.546
local terms energy: -273.812982
where:
bonds (distance) C4'-P energy: -58.761
bonds (distance) P-C4' energy: -52.444
flat angles C4'-P-C4' energy: -59.648
flat angles P-C4'-P energy: -42.962
tors. eta vs tors. theta energy: -59.998
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -733.765165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.765165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.503061 (E_RNA)
where:
Base-Base interactions energy: -480.928
where: short stacking energy: -196.789
Base-Backbone interact. energy: -2.575
local terms energy: -252.999801
where:
bonds (distance) C4'-P energy: -60.847
bonds (distance) P-C4' energy: -61.240
flat angles C4'-P-C4' energy: -55.700
flat angles P-C4'-P energy: -35.665
tors. eta vs tors. theta energy: -39.547
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: 10, replica: 3
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -683.383967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.383967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.021325 (E_RNA)
where:
Base-Base interactions energy: -465.421
where: short stacking energy: -187.068
Base-Backbone interact. energy: 1.144
local terms energy: -219.744174
where:
bonds (distance) C4'-P energy: -44.068
bonds (distance) P-C4' energy: -47.516
flat angles C4'-P-C4' energy: -55.447
flat angles P-C4'-P energy: -42.041
tors. eta vs tors. theta energy: -30.671
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -1187.645259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.645259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.892800 (E_RNA)
where:
Base-Base interactions energy: -795.875
where: short stacking energy: -359.125
Base-Backbone interact. energy: 0.323
local terms energy: -392.341004
where:
bonds (distance) C4'-P energy: -78.969
bonds (distance) P-C4' energy: -70.835
flat angles C4'-P-C4' energy: -78.743
flat angles P-C4'-P energy: -57.141
tors. eta vs tors. theta energy: -106.653
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -1134.616452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.616452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.197403 (E_RNA)
where:
Base-Base interactions energy: -769.298
where: short stacking energy: -334.002
Base-Backbone interact. energy: -0.965
local terms energy: -364.934318
where:
bonds (distance) C4'-P energy: -68.581
bonds (distance) P-C4' energy: -67.843
flat angles C4'-P-C4' energy: -82.176
flat angles P-C4'-P energy: -55.674
tors. eta vs tors. theta energy: -90.660
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -1085.770160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.770160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.149666 (E_RNA)
where:
Base-Base interactions energy: -747.557
where: short stacking energy: -340.354
Base-Backbone interact. energy: 0.194
local terms energy: -338.786696
where:
bonds (distance) C4'-P energy: -61.687
bonds (distance) P-C4' energy: -62.391
flat angles C4'-P-C4' energy: -65.709
flat angles P-C4'-P energy: -54.743
tors. eta vs tors. theta energy: -94.257
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -1026.088442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.088442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.809111 (E_RNA)
where:
Base-Base interactions energy: -694.515
where: short stacking energy: -305.272
Base-Backbone interact. energy: -1.884
local terms energy: -330.409944
where:
bonds (distance) C4'-P energy: -65.375
bonds (distance) P-C4' energy: -54.149
flat angles C4'-P-C4' energy: -74.149
flat angles P-C4'-P energy: -47.982
tors. eta vs tors. theta energy: -88.755
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -897.843392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.843392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.411296 (E_RNA)
where:
Base-Base interactions energy: -613.415
where: short stacking energy: -286.941
Base-Backbone interact. energy: 0.861
local terms energy: -285.857302
where:
bonds (distance) C4'-P energy: -56.418
bonds (distance) P-C4' energy: -56.128
flat angles C4'-P-C4' energy: -61.007
flat angles P-C4'-P energy: -41.052
tors. eta vs tors. theta energy: -71.253
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -882.549178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.549178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.481240 (E_RNA)
where:
Base-Base interactions energy: -562.258
where: short stacking energy: -258.545
Base-Backbone interact. energy: -0.735
local terms energy: -320.895447
where:
bonds (distance) C4'-P energy: -61.756
bonds (distance) P-C4' energy: -63.324
flat angles C4'-P-C4' energy: -65.102
flat angles P-C4'-P energy: -54.388
tors. eta vs tors. theta energy: -76.326
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -848.256815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.256815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.771955 (E_RNA)
where:
Base-Base interactions energy: -563.773
where: short stacking energy: -261.710
Base-Backbone interact. energy: 1.331
local terms energy: -286.329609
where:
bonds (distance) C4'-P energy: -51.146
bonds (distance) P-C4' energy: -58.526
flat angles C4'-P-C4' energy: -67.408
flat angles P-C4'-P energy: -41.097
tors. eta vs tors. theta energy: -68.153
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -820.256098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.256098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.505058 (E_RNA)
where:
Base-Base interactions energy: -556.136
where: short stacking energy: -240.662
Base-Backbone interact. energy: -1.335
local terms energy: -263.034461
where:
bonds (distance) C4'-P energy: -45.531
bonds (distance) P-C4' energy: -53.410
flat angles C4'-P-C4' energy: -65.476
flat angles P-C4'-P energy: -41.116
tors. eta vs tors. theta energy: -57.501
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -707.385632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.385632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.494800 (E_RNA)
where:
Base-Base interactions energy: -475.793
where: short stacking energy: -206.982
Base-Backbone interact. energy: -0.323
local terms energy: -235.378539
where:
bonds (distance) C4'-P energy: -45.112
bonds (distance) P-C4' energy: -57.956
flat angles C4'-P-C4' energy: -58.201
flat angles P-C4'-P energy: -36.777
tors. eta vs tors. theta energy: -37.333
Dist. restrs. and SS energy: 4.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -725.314341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.314341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.380126 (E_RNA)
where:
Base-Base interactions energy: -475.805
where: short stacking energy: -189.685
Base-Backbone interact. energy: -1.640
local terms energy: -249.934694
where:
bonds (distance) C4'-P energy: -59.215
bonds (distance) P-C4' energy: -65.265
flat angles C4'-P-C4' energy: -49.682
flat angles P-C4'-P energy: -33.587
tors. eta vs tors. theta energy: -42.185
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: 2
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -1170.570575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.570575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.248016 (E_RNA)
where:
Base-Base interactions energy: -808.203
where: short stacking energy: -368.574
Base-Backbone interact. energy: -0.900
local terms energy: -362.839695
where:
bonds (distance) C4'-P energy: -59.246
bonds (distance) P-C4' energy: -68.290
flat angles C4'-P-C4' energy: -77.430
flat angles P-C4'-P energy: -56.097
tors. eta vs tors. theta energy: -101.776
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -1123.817367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.817367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.286907 (E_RNA)
where:
Base-Base interactions energy: -772.761
where: short stacking energy: -333.964
Base-Backbone interact. energy: -0.786
local terms energy: -350.739129
where:
bonds (distance) C4'-P energy: -54.976
bonds (distance) P-C4' energy: -71.815
flat angles C4'-P-C4' energy: -73.520
flat angles P-C4'-P energy: -55.609
tors. eta vs tors. theta energy: -94.818
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -1108.325665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.325665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.610109 (E_RNA)
where:
Base-Base interactions energy: -768.588
where: short stacking energy: -347.929
Base-Backbone interact. energy: -0.528
local terms energy: -339.494107
where:
bonds (distance) C4'-P energy: -58.475
bonds (distance) P-C4' energy: -68.988
flat angles C4'-P-C4' energy: -73.390
flat angles P-C4'-P energy: -37.869
tors. eta vs tors. theta energy: -100.772
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -1005.829345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.829345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.239507 (E_RNA)
where:
Base-Base interactions energy: -681.636
where: short stacking energy: -274.109
Base-Backbone interact. energy: -1.618
local terms energy: -322.985590
where:
bonds (distance) C4'-P energy: -59.523
bonds (distance) P-C4' energy: -70.790
flat angles C4'-P-C4' energy: -66.758
flat angles P-C4'-P energy: -47.776
tors. eta vs tors. theta energy: -78.139
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -934.589531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.589531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.187988 (E_RNA)
where:
Base-Base interactions energy: -620.594
where: short stacking energy: -317.052
Base-Backbone interact. energy: -0.728
local terms energy: -313.866170
where:
bonds (distance) C4'-P energy: -46.015
bonds (distance) P-C4' energy: -67.117
flat angles C4'-P-C4' energy: -67.816
flat angles P-C4'-P energy: -50.718
tors. eta vs tors. theta energy: -82.200
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -863.881516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.881516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.180141 (E_RNA)
where:
Base-Base interactions energy: -567.772
where: short stacking energy: -252.781
Base-Backbone interact. energy: -1.288
local terms energy: -295.413632
where:
bonds (distance) C4'-P energy: -56.810
bonds (distance) P-C4' energy: -60.757
flat angles C4'-P-C4' energy: -58.956
flat angles P-C4'-P energy: -49.421
tors. eta vs tors. theta energy: -69.469
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -842.018641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.018641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.797410 (E_RNA)
where:
Base-Base interactions energy: -540.980
where: short stacking energy: -242.147
Base-Backbone interact. energy: 0.447
local terms energy: -302.264874
where:
bonds (distance) C4'-P energy: -66.069
bonds (distance) P-C4' energy: -72.937
flat angles C4'-P-C4' energy: -61.523
flat angles P-C4'-P energy: -44.163
tors. eta vs tors. theta energy: -57.573
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: 8, replica: 10
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -803.384744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.384744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.202020 (E_RNA)
where:
Base-Base interactions energy: -536.840
where: short stacking energy: -234.698
Base-Backbone interact. energy: -1.343
local terms energy: -266.019345
where:
bonds (distance) C4'-P energy: -59.973
bonds (distance) P-C4' energy: -56.541
flat angles C4'-P-C4' energy: -59.165
flat angles P-C4'-P energy: -36.922
tors. eta vs tors. theta energy: -53.419
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -698.576202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.576202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.859397 (E_RNA)
where:
Base-Base interactions energy: -481.578
where: short stacking energy: -190.451
Base-Backbone interact. energy: -2.055
local terms energy: -216.226878
where:
bonds (distance) C4'-P energy: -47.405
bonds (distance) P-C4' energy: -49.509
flat angles C4'-P-C4' energy: -52.152
flat angles P-C4'-P energy: -23.767
tors. eta vs tors. theta energy: -43.394
Dist. restrs. and SS energy: 1.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -709.952460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.952460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.461953 (E_RNA)
where:
Base-Base interactions energy: -474.330
where: short stacking energy: -192.814
Base-Backbone interact. energy: 0.546
local terms energy: -240.677845
where:
bonds (distance) C4'-P energy: -48.876
bonds (distance) P-C4' energy: -48.451
flat angles C4'-P-C4' energy: -67.142
flat angles P-C4'-P energy: -39.354
tors. eta vs tors. theta energy: -36.856
Dist. restrs. and SS energy: 4.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -1178.472367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.472367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.657929 (E_RNA)
where:
Base-Base interactions energy: -807.085
where: short stacking energy: -359.583
Base-Backbone interact. energy: -1.377
local terms energy: -370.195361
where:
bonds (distance) C4'-P energy: -62.404
bonds (distance) P-C4' energy: -66.802
flat angles C4'-P-C4' energy: -76.387
flat angles P-C4'-P energy: -58.856
tors. eta vs tors. theta energy: -105.747
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -1152.873575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.873575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.173775 (E_RNA)
where:
Base-Base interactions energy: -796.206
where: short stacking energy: -341.962
Base-Backbone interact. energy: -0.230
local terms energy: -356.737336
where:
bonds (distance) C4'-P energy: -70.484
bonds (distance) P-C4' energy: -58.580
flat angles C4'-P-C4' energy: -74.092
flat angles P-C4'-P energy: -57.601
tors. eta vs tors. theta energy: -95.981
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -1091.086091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.086091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.418600 (E_RNA)
where:
Base-Base interactions energy: -746.897
where: short stacking energy: -330.155
Base-Backbone interact. energy: -0.464
local terms energy: -344.057353
where:
bonds (distance) C4'-P energy: -66.402
bonds (distance) P-C4' energy: -59.394
flat angles C4'-P-C4' energy: -75.815
flat angles P-C4'-P energy: -45.587
tors. eta vs tors. theta energy: -96.858
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -1005.468813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.468813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.840991 (E_RNA)
where:
Base-Base interactions energy: -688.060
where: short stacking energy: -288.401
Base-Backbone interact. energy: -1.133
local terms energy: -316.648192
where:
bonds (distance) C4'-P energy: -63.399
bonds (distance) P-C4' energy: -74.549
flat angles C4'-P-C4' energy: -69.335
flat angles P-C4'-P energy: -39.694
tors. eta vs tors. theta energy: -69.671
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -906.205223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.205223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.661123 (E_RNA)
where:
Base-Base interactions energy: -593.241
where: short stacking energy: -281.081
Base-Backbone interact. energy: 0.093
local terms energy: -313.513558
where:
bonds (distance) C4'-P energy: -57.568
bonds (distance) P-C4' energy: -64.422
flat angles C4'-P-C4' energy: -74.869
flat angles P-C4'-P energy: -49.257
tors. eta vs tors. theta energy: -67.397
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -881.110683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.110683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.957818 (E_RNA)
where:
Base-Base interactions energy: -608.445
where: short stacking energy: -271.226
Base-Backbone interact. energy: -0.583
local terms energy: -272.929059
where:
bonds (distance) C4'-P energy: -49.703
bonds (distance) P-C4' energy: -66.471
flat angles C4'-P-C4' energy: -61.671
flat angles P-C4'-P energy: -38.665
tors. eta vs tors. theta energy: -56.420
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -826.762404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.762404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.508664 (E_RNA)
where:
Base-Base interactions energy: -555.574
where: short stacking energy: -231.673
Base-Backbone interact. energy: 4.645
local terms energy: -276.579485
where:
bonds (distance) C4'-P energy: -65.485
bonds (distance) P-C4' energy: -57.489
flat angles C4'-P-C4' energy: -65.813
flat angles P-C4'-P energy: -36.534
tors. eta vs tors. theta energy: -51.259
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -807.691172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.691172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.818716 (E_RNA)
where:
Base-Base interactions energy: -530.310
where: short stacking energy: -230.398
Base-Backbone interact. energy: -0.194
local terms energy: -278.482728
where:
bonds (distance) C4'-P energy: -54.541
bonds (distance) P-C4' energy: -60.928
flat angles C4'-P-C4' energy: -67.422
flat angles P-C4'-P energy: -36.753
tors. eta vs tors. theta energy: -58.839
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -716.805927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.805927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.118282 (E_RNA)
where:
Base-Base interactions energy: -494.291
where: short stacking energy: -195.661
Base-Backbone interact. energy: 6.496
local terms energy: -230.323796
where:
bonds (distance) C4'-P energy: -44.986
bonds (distance) P-C4' energy: -57.440
flat angles C4'-P-C4' energy: -65.701
flat angles P-C4'-P energy: -30.489
tors. eta vs tors. theta energy: -31.708
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: 10, replica: 3
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -702.853273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.853273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.655670 (E_RNA)
where:
Base-Base interactions energy: -468.058
where: short stacking energy: -199.684
Base-Backbone interact. energy: -0.896
local terms energy: -236.701791
where:
bonds (distance) C4'-P energy: -54.392
bonds (distance) P-C4' energy: -55.928
flat angles C4'-P-C4' energy: -45.724
flat angles P-C4'-P energy: -32.465
tors. eta vs tors. theta energy: -48.193
Dist. restrs. and SS energy: 2.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -1169.516979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.516979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.668198 (E_RNA)
where:
Base-Base interactions energy: -779.612
where: short stacking energy: -355.584
Base-Backbone interact. energy: -1.399
local terms energy: -388.657310
where:
bonds (distance) C4'-P energy: -68.185
bonds (distance) P-C4' energy: -76.339
flat angles C4'-P-C4' energy: -80.720
flat angles P-C4'-P energy: -56.004
tors. eta vs tors. theta energy: -107.409
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -1145.972288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.972288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.072016 (E_RNA)
where:
Base-Base interactions energy: -779.070
where: short stacking energy: -331.330
Base-Backbone interact. energy: -2.647
local terms energy: -364.355330
where:
bonds (distance) C4'-P energy: -63.030
bonds (distance) P-C4' energy: -76.745
flat angles C4'-P-C4' energy: -76.946
flat angles P-C4'-P energy: -53.106
tors. eta vs tors. theta energy: -94.528
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -1097.782358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.782358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.935589 (E_RNA)
where:
Base-Base interactions energy: -736.879
where: short stacking energy: -329.894
Base-Backbone interact. energy: -0.646
local terms energy: -360.410610
where:
bonds (distance) C4'-P energy: -61.359
bonds (distance) P-C4' energy: -69.505
flat angles C4'-P-C4' energy: -72.597
flat angles P-C4'-P energy: -56.562
tors. eta vs tors. theta energy: -100.387
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -976.685070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.685070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.542305 (E_RNA)
where:
Base-Base interactions energy: -673.038
where: short stacking energy: -304.362
Base-Backbone interact. energy: 7.048
local terms energy: -312.226342
where:
bonds (distance) C4'-P energy: -61.066
bonds (distance) P-C4' energy: -56.315
flat angles C4'-P-C4' energy: -67.151
flat angles P-C4'-P energy: -54.979
tors. eta vs tors. theta energy: -72.714
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -915.412925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.412925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.572889 (E_RNA)
where:
Base-Base interactions energy: -600.813
where: short stacking energy: -286.312
Base-Backbone interact. energy: 0.468
local terms energy: -315.227780
where:
bonds (distance) C4'-P energy: -41.388
bonds (distance) P-C4' energy: -71.257
flat angles C4'-P-C4' energy: -73.280
flat angles P-C4'-P energy: -47.023
tors. eta vs tors. theta energy: -82.280
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -865.392388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.392388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.604431 (E_RNA)
where:
Base-Base interactions energy: -576.817
where: short stacking energy: -260.646
Base-Backbone interact. energy: -1.201
local terms energy: -287.586119
where:
bonds (distance) C4'-P energy: -56.366
bonds (distance) P-C4' energy: -53.570
flat angles C4'-P-C4' energy: -55.236
flat angles P-C4'-P energy: -50.927
tors. eta vs tors. theta energy: -71.487
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -821.347192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.347192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.845038 (E_RNA)
where:
Base-Base interactions energy: -553.893
where: short stacking energy: -236.085
Base-Backbone interact. energy: -1.781
local terms energy: -266.171311
where:
bonds (distance) C4'-P energy: -48.617
bonds (distance) P-C4' energy: -62.917
flat angles C4'-P-C4' energy: -65.258
flat angles P-C4'-P energy: -42.153
tors. eta vs tors. theta energy: -47.225
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -814.624747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.624747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.415280 (E_RNA)
where:
Base-Base interactions energy: -545.550
where: short stacking energy: -237.186
Base-Backbone interact. energy: 2.202
local terms energy: -272.067497
where:
bonds (distance) C4'-P energy: -56.975
bonds (distance) P-C4' energy: -70.473
flat angles C4'-P-C4' energy: -61.066
flat angles P-C4'-P energy: -36.373
tors. eta vs tors. theta energy: -47.182
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -687.618856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.618856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.120940 (E_RNA)
where:
Base-Base interactions energy: -477.258
where: short stacking energy: -209.045
Base-Backbone interact. energy: -2.521
local terms energy: -212.342516
where:
bonds (distance) C4'-P energy: -48.743
bonds (distance) P-C4' energy: -47.811
flat angles C4'-P-C4' energy: -43.113
flat angles P-C4'-P energy: -25.682
tors. eta vs tors. theta energy: -46.994
Dist. restrs. and SS energy: 4.502 (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: 3
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -707.032386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.032386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.007929 (E_RNA)
where:
Base-Base interactions energy: -485.352
where: short stacking energy: -186.363
Base-Backbone interact. energy: 0.011
local terms energy: -224.667093
where:
bonds (distance) C4'-P energy: -52.898
bonds (distance) P-C4' energy: -47.140
flat angles C4'-P-C4' energy: -59.016
flat angles P-C4'-P energy: -28.615
tors. eta vs tors. theta energy: -36.998
Dist. restrs. and SS energy: 2.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -1144.686382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.686382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.024639 (E_RNA)
where:
Base-Base interactions energy: -784.949
where: short stacking energy: -346.044
Base-Backbone interact. energy: -0.826
local terms energy: -359.250279
where:
bonds (distance) C4'-P energy: -61.204
bonds (distance) P-C4' energy: -66.123
flat angles C4'-P-C4' energy: -74.878
flat angles P-C4'-P energy: -53.270
tors. eta vs tors. theta energy: -103.776
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -1159.624667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.624667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.288385 (E_RNA)
where:
Base-Base interactions energy: -791.551
where: short stacking energy: -367.545
Base-Backbone interact. energy: 0.217
local terms energy: -368.953957
where:
bonds (distance) C4'-P energy: -55.249
bonds (distance) P-C4' energy: -74.939
flat angles C4'-P-C4' energy: -79.299
flat angles P-C4'-P energy: -52.799
tors. eta vs tors. theta energy: -106.667
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -1101.490507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.490507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.002944 (E_RNA)
where:
Base-Base interactions energy: -740.211
where: short stacking energy: -323.547
Base-Backbone interact. energy: -0.514
local terms energy: -361.277911
where:
bonds (distance) C4'-P energy: -69.195
bonds (distance) P-C4' energy: -64.345
flat angles C4'-P-C4' energy: -76.399
flat angles P-C4'-P energy: -58.256
tors. eta vs tors. theta energy: -93.084
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -980.288310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.288310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.755626 (E_RNA)
where:
Base-Base interactions energy: -669.971
where: short stacking energy: -286.050
Base-Backbone interact. energy: 3.108
local terms energy: -313.893425
where:
bonds (distance) C4'-P energy: -62.746
bonds (distance) P-C4' energy: -64.177
flat angles C4'-P-C4' energy: -72.278
flat angles P-C4'-P energy: -40.765
tors. eta vs tors. theta energy: -73.929
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -897.625549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.625549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.928582 (E_RNA)
where:
Base-Base interactions energy: -605.738
where: short stacking energy: -278.237
Base-Backbone interact. energy: -1.145
local terms energy: -291.045106
where:
bonds (distance) C4'-P energy: -47.139
bonds (distance) P-C4' energy: -71.827
flat angles C4'-P-C4' energy: -75.322
flat angles P-C4'-P energy: -40.806
tors. eta vs tors. theta energy: -55.952
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -863.258254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.258254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.716480 (E_RNA)
where:
Base-Base interactions energy: -588.427
where: short stacking energy: -259.025
Base-Backbone interact. energy: 0.745
local terms energy: -276.033897
where:
bonds (distance) C4'-P energy: -55.619
bonds (distance) P-C4' energy: -60.189
flat angles C4'-P-C4' energy: -63.081
flat angles P-C4'-P energy: -34.673
tors. eta vs tors. theta energy: -62.473
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -884.260787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.260787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.787773 (E_RNA)
where:
Base-Base interactions energy: -606.925
where: short stacking energy: -264.036
Base-Backbone interact. energy: 0.802
local terms energy: -278.977512
where:
bonds (distance) C4'-P energy: -52.519
bonds (distance) P-C4' energy: -60.792
flat angles C4'-P-C4' energy: -66.789
flat angles P-C4'-P energy: -44.952
tors. eta vs tors. theta energy: -53.925
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -833.388515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.388515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.066858 (E_RNA)
where:
Base-Base interactions energy: -565.892
where: short stacking energy: -225.620
Base-Backbone interact. energy: -0.826
local terms energy: -267.349235
where:
bonds (distance) C4'-P energy: -62.820
bonds (distance) P-C4' energy: -52.031
flat angles C4'-P-C4' energy: -62.878
flat angles P-C4'-P energy: -44.091
tors. eta vs tors. theta energy: -45.530
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -718.647769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.647769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.443939 (E_RNA)
where:
Base-Base interactions energy: -491.435
where: short stacking energy: -205.488
Base-Backbone interact. energy: -0.092
local terms energy: -230.916437
where:
bonds (distance) C4'-P energy: -49.841
bonds (distance) P-C4' energy: -49.190
flat angles C4'-P-C4' energy: -54.185
flat angles P-C4'-P energy: -35.141
tors. eta vs tors. theta energy: -42.559
Dist. restrs. and SS energy: 3.796 (S_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: 70
Temperature: 1.350000
Total energy: -685.238559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.238559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.642001 (E_RNA)
where:
Base-Base interactions energy: -447.919
where: short stacking energy: -185.671
Base-Backbone interact. energy: 1.189
local terms energy: -240.912721
where:
bonds (distance) C4'-P energy: -41.907
bonds (distance) P-C4' energy: -52.724
flat angles C4'-P-C4' energy: -66.156
flat angles P-C4'-P energy: -40.842
tors. eta vs tors. theta energy: -39.285
Dist. restrs. and SS energy: 2.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -1155.592136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.592136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.863272 (E_RNA)
where:
Base-Base interactions energy: -784.214
where: short stacking energy: -348.821
Base-Backbone interact. energy: -0.856
local terms energy: -372.002389
where:
bonds (distance) C4'-P energy: -75.634
bonds (distance) P-C4' energy: -65.056
flat angles C4'-P-C4' energy: -76.032
flat angles P-C4'-P energy: -50.289
tors. eta vs tors. theta energy: -104.991
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -1175.016664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.016664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.401684 (E_RNA)
where:
Base-Base interactions energy: -804.211
where: short stacking energy: -357.918
Base-Backbone interact. energy: -0.814
local terms energy: -370.376407
where:
bonds (distance) C4'-P energy: -62.637
bonds (distance) P-C4' energy: -62.432
flat angles C4'-P-C4' energy: -84.076
flat angles P-C4'-P energy: -51.684
tors. eta vs tors. theta energy: -109.548
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -1089.797278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.797278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.452720 (E_RNA)
where:
Base-Base interactions energy: -748.261
where: short stacking energy: -322.308
Base-Backbone interact. energy: 0.319
local terms energy: -342.510677
where:
bonds (distance) C4'-P energy: -57.567
bonds (distance) P-C4' energy: -71.721
flat angles C4'-P-C4' energy: -78.285
flat angles P-C4'-P energy: -40.410
tors. eta vs tors. theta energy: -94.526
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -998.174054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.174054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.518395 (E_RNA)
where:
Base-Base interactions energy: -678.177
where: short stacking energy: -284.626
Base-Backbone interact. energy: -0.882
local terms energy: -319.460233
where:
bonds (distance) C4'-P energy: -73.691
bonds (distance) P-C4' energy: -55.186
flat angles C4'-P-C4' energy: -66.710
flat angles P-C4'-P energy: -47.860
tors. eta vs tors. theta energy: -76.014
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -938.397246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.397246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.920186 (E_RNA)
where:
Base-Base interactions energy: -627.492
where: short stacking energy: -284.198
Base-Backbone interact. energy: 1.985
local terms energy: -313.412515
where:
bonds (distance) C4'-P energy: -54.245
bonds (distance) P-C4' energy: -70.561
flat angles C4'-P-C4' energy: -68.279
flat angles P-C4'-P energy: -48.192
tors. eta vs tors. theta energy: -72.135
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -852.667123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.667123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.287982 (E_RNA)
where:
Base-Base interactions energy: -576.494
where: short stacking energy: -247.180
Base-Backbone interact. energy: -0.872
local terms energy: -275.922033
where:
bonds (distance) C4'-P energy: -61.239
bonds (distance) P-C4' energy: -60.398
flat angles C4'-P-C4' energy: -55.525
flat angles P-C4'-P energy: -40.482
tors. eta vs tors. theta energy: -58.278
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -848.634154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.634154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.285035 (E_RNA)
where:
Base-Base interactions energy: -554.848
where: short stacking energy: -242.052
Base-Backbone interact. energy: -1.083
local terms energy: -293.354200
where:
bonds (distance) C4'-P energy: -62.324
bonds (distance) P-C4' energy: -70.998
flat angles C4'-P-C4' energy: -57.601
flat angles P-C4'-P energy: -46.998
tors. eta vs tors. theta energy: -55.433
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -818.471589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.471589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.811336 (E_RNA)
where:
Base-Base interactions energy: -524.402
where: short stacking energy: -238.349
Base-Backbone interact. energy: -1.014
local terms energy: -293.395704
where:
bonds (distance) C4'-P energy: -61.828
bonds (distance) P-C4' energy: -68.766
flat angles C4'-P-C4' energy: -60.595
flat angles P-C4'-P energy: -41.624
tors. eta vs tors. theta energy: -60.583
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -714.442628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.442628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.845915 (E_RNA)
where:
Base-Base interactions energy: -485.782
where: short stacking energy: -199.443
Base-Backbone interact. energy: 11.430
local terms energy: -240.493832
where:
bonds (distance) C4'-P energy: -58.287
bonds (distance) P-C4' energy: -44.037
flat angles C4'-P-C4' energy: -57.822
flat angles P-C4'-P energy: -35.991
tors. eta vs tors. theta energy: -44.357
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -679.284255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.284255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.395555 (E_RNA)
where:
Base-Base interactions energy: -424.326
where: short stacking energy: -195.975
Base-Backbone interact. energy: 0.072
local terms energy: -259.141579
where:
bonds (distance) C4'-P energy: -59.409
bonds (distance) P-C4' energy: -54.099
flat angles C4'-P-C4' energy: -52.467
flat angles P-C4'-P energy: -46.378
tors. eta vs tors. theta energy: -46.788
Dist. restrs. and SS energy: 4.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -1194.569950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.569950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.822155 (E_RNA)
where:
Base-Base interactions energy: -816.331
where: short stacking energy: -373.852
Base-Backbone interact. energy: -1.120
local terms energy: -377.893645
where:
bonds (distance) C4'-P energy: -65.060
bonds (distance) P-C4' energy: -72.021
flat angles C4'-P-C4' energy: -75.110
flat angles P-C4'-P energy: -53.241
tors. eta vs tors. theta energy: -112.461
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -1128.263754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.263754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.756257 (E_RNA)
where:
Base-Base interactions energy: -768.567
where: short stacking energy: -352.678
Base-Backbone interact. energy: 0.630
local terms energy: -360.818553
where:
bonds (distance) C4'-P energy: -60.152
bonds (distance) P-C4' energy: -73.522
flat angles C4'-P-C4' energy: -72.775
flat angles P-C4'-P energy: -52.354
tors. eta vs tors. theta energy: -102.015
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -1103.311092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.311092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.663406 (E_RNA)
where:
Base-Base interactions energy: -765.333
where: short stacking energy: -346.702
Base-Backbone interact. energy: -1.053
local terms energy: -337.277392
where:
bonds (distance) C4'-P energy: -58.943
bonds (distance) P-C4' energy: -62.282
flat angles C4'-P-C4' energy: -74.258
flat angles P-C4'-P energy: -52.977
tors. eta vs tors. theta energy: -88.818
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -990.143356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.143356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.867829 (E_RNA)
where:
Base-Base interactions energy: -664.320
where: short stacking energy: -265.880
Base-Backbone interact. energy: 0.263
local terms energy: -326.810887
where:
bonds (distance) C4'-P energy: -67.707
bonds (distance) P-C4' energy: -68.668
flat angles C4'-P-C4' energy: -72.289
flat angles P-C4'-P energy: -36.407
tors. eta vs tors. theta energy: -81.739
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -905.196133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.196133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.697710 (E_RNA)
where:
Base-Base interactions energy: -595.368
where: short stacking energy: -264.859
Base-Backbone interact. energy: 1.383
local terms energy: -311.712140
where:
bonds (distance) C4'-P energy: -67.643
bonds (distance) P-C4' energy: -58.666
flat angles C4'-P-C4' energy: -68.060
flat angles P-C4'-P energy: -45.570
tors. eta vs tors. theta energy: -71.773
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -889.154790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.154790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.146672 (E_RNA)
where:
Base-Base interactions energy: -598.273
where: short stacking energy: -250.166
Base-Backbone interact. energy: 0.474
local terms energy: -292.347110
where:
bonds (distance) C4'-P energy: -55.934
bonds (distance) P-C4' energy: -58.532
flat angles C4'-P-C4' energy: -69.984
flat angles P-C4'-P energy: -43.460
tors. eta vs tors. theta energy: -64.438
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -825.449249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.449249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.856687 (E_RNA)
where:
Base-Base interactions energy: -539.844
where: short stacking energy: -234.583
Base-Backbone interact. energy: 1.190
local terms energy: -287.201953
where:
bonds (distance) C4'-P energy: -57.011
bonds (distance) P-C4' energy: -58.165
flat angles C4'-P-C4' energy: -70.402
flat angles P-C4'-P energy: -38.920
tors. eta vs tors. theta energy: -62.704
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -826.323125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.323125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.137061 (E_RNA)
where:
Base-Base interactions energy: -546.443
where: short stacking energy: -250.010
Base-Backbone interact. energy: -0.499
local terms energy: -280.194815
where:
bonds (distance) C4'-P energy: -50.926
bonds (distance) P-C4' energy: -56.612
flat angles C4'-P-C4' energy: -66.763
flat angles P-C4'-P energy: -42.616
tors. eta vs tors. theta energy: -63.278
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -726.424616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.424616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.364759 (E_RNA)
where:
Base-Base interactions energy: -460.518
where: short stacking energy: -193.911
Base-Backbone interact. energy: 0.423
local terms energy: -270.269897
where:
bonds (distance) C4'-P energy: -57.499
bonds (distance) P-C4' energy: -68.392
flat angles C4'-P-C4' energy: -63.586
flat angles P-C4'-P energy: -45.014
tors. eta vs tors. theta energy: -35.779
Dist. restrs. and SS energy: 3.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -686.383212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.383212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.033411 (E_RNA)
where:
Base-Base interactions energy: -474.647
where: short stacking energy: -193.077
Base-Backbone interact. energy: 2.499
local terms energy: -215.885352
where:
bonds (distance) C4'-P energy: -52.361
bonds (distance) P-C4' energy: -50.033
flat angles C4'-P-C4' energy: -50.117
flat angles P-C4'-P energy: -29.428
tors. eta vs tors. theta energy: -33.946
Dist. restrs. and SS energy: 1.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -1199.754604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.754604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.586268 (E_RNA)
where:
Base-Base interactions energy: -827.795
where: short stacking energy: -388.755
Base-Backbone interact. energy: -0.286
local terms energy: -372.504926
where:
bonds (distance) C4'-P energy: -61.844
bonds (distance) P-C4' energy: -68.855
flat angles C4'-P-C4' energy: -72.680
flat angles P-C4'-P energy: -56.376
tors. eta vs tors. theta energy: -112.751
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -1138.908910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.908910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.027572 (E_RNA)
where:
Base-Base interactions energy: -759.971
where: short stacking energy: -324.626
Base-Backbone interact. energy: -0.746
local terms energy: -378.310240
where:
bonds (distance) C4'-P energy: -75.364
bonds (distance) P-C4' energy: -63.765
flat angles C4'-P-C4' energy: -80.439
flat angles P-C4'-P energy: -55.791
tors. eta vs tors. theta energy: -102.951
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -1112.093095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.093095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.378343 (E_RNA)
where:
Base-Base interactions energy: -781.466
where: short stacking energy: -367.933
Base-Backbone interact. energy: -2.617
local terms energy: -328.295241
where:
bonds (distance) C4'-P energy: -44.782
bonds (distance) P-C4' energy: -57.649
flat angles C4'-P-C4' energy: -74.730
flat angles P-C4'-P energy: -48.334
tors. eta vs tors. theta energy: -102.801
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -997.568672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.568672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.148496 (E_RNA)
where:
Base-Base interactions energy: -688.144
where: short stacking energy: -288.807
Base-Backbone interact. energy: 1.545
local terms energy: -311.549473
where:
bonds (distance) C4'-P energy: -58.079
bonds (distance) P-C4' energy: -67.059
flat angles C4'-P-C4' energy: -76.868
flat angles P-C4'-P energy: -39.475
tors. eta vs tors. theta energy: -70.069
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -885.476775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.476775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.042456 (E_RNA)
where:
Base-Base interactions energy: -595.163
where: short stacking energy: -273.943
Base-Backbone interact. energy: -0.265
local terms energy: -290.614035
where:
bonds (distance) C4'-P energy: -48.913
bonds (distance) P-C4' energy: -59.735
flat angles C4'-P-C4' energy: -74.805
flat angles P-C4'-P energy: -44.375
tors. eta vs tors. theta energy: -62.787
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -873.581904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.581904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.780784 (E_RNA)
where:
Base-Base interactions energy: -575.815
where: short stacking energy: -253.696
Base-Backbone interact. energy: 2.398
local terms energy: -300.363403
where:
bonds (distance) C4'-P energy: -61.421
bonds (distance) P-C4' energy: -67.694
flat angles C4'-P-C4' energy: -66.060
flat angles P-C4'-P energy: -41.431
tors. eta vs tors. theta energy: -63.758
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -845.407736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.407736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.051301 (E_RNA)
where:
Base-Base interactions energy: -537.831
where: short stacking energy: -243.269
Base-Backbone interact. energy: -0.823
local terms energy: -307.397185
where:
bonds (distance) C4'-P energy: -66.436
bonds (distance) P-C4' energy: -64.429
flat angles C4'-P-C4' energy: -65.396
flat angles P-C4'-P energy: -45.408
tors. eta vs tors. theta energy: -65.728
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -801.493833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.493833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.195118 (E_RNA)
where:
Base-Base interactions energy: -536.538
where: short stacking energy: -231.873
Base-Backbone interact. energy: 2.767
local terms energy: -269.183487
where:
bonds (distance) C4'-P energy: -57.759
bonds (distance) P-C4' energy: -53.849
flat angles C4'-P-C4' energy: -56.848
flat angles P-C4'-P energy: -41.031
tors. eta vs tors. theta energy: -59.697
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -736.652060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.652060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.347414 (E_RNA)
where:
Base-Base interactions energy: -486.736
where: short stacking energy: -205.574
Base-Backbone interact. energy: 1.121
local terms energy: -251.731518
where:
bonds (distance) C4'-P energy: -45.688
bonds (distance) P-C4' energy: -61.862
flat angles C4'-P-C4' energy: -60.789
flat angles P-C4'-P energy: -34.933
tors. eta vs tors. theta energy: -48.460
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -708.695470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.695470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.912064 (E_RNA)
where:
Base-Base interactions energy: -481.651
where: short stacking energy: -218.304
Base-Backbone interact. energy: 2.641
local terms energy: -232.901923
where:
bonds (distance) C4'-P energy: -51.935
bonds (distance) P-C4' energy: -53.141
flat angles C4'-P-C4' energy: -56.531
flat angles P-C4'-P energy: -26.217
tors. eta vs tors. theta energy: -45.079
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: 1, replica: 8
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -1191.844154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.844154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.340773 (E_RNA)
where:
Base-Base interactions energy: -820.012
where: short stacking energy: -353.692
Base-Backbone interact. energy: -2.119
local terms energy: -370.210132
where:
bonds (distance) C4'-P energy: -64.996
bonds (distance) P-C4' energy: -72.336
flat angles C4'-P-C4' energy: -78.502
flat angles P-C4'-P energy: -47.293
tors. eta vs tors. theta energy: -107.083
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -1118.450096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.450096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.679309 (E_RNA)
where:
Base-Base interactions energy: -766.020
where: short stacking energy: -331.354
Base-Backbone interact. energy: -1.995
local terms energy: -350.664139
where:
bonds (distance) C4'-P energy: -49.400
bonds (distance) P-C4' energy: -71.841
flat angles C4'-P-C4' energy: -72.366
flat angles P-C4'-P energy: -55.919
tors. eta vs tors. theta energy: -101.138
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -1102.084621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.084621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.363042 (E_RNA)
where:
Base-Base interactions energy: -755.055
where: short stacking energy: -339.645
Base-Backbone interact. energy: -0.848
local terms energy: -346.459878
where:
bonds (distance) C4'-P energy: -61.654
bonds (distance) P-C4' energy: -69.204
flat angles C4'-P-C4' energy: -69.830
flat angles P-C4'-P energy: -50.707
tors. eta vs tors. theta energy: -95.064
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -993.426304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.426304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.794339 (E_RNA)
where:
Base-Base interactions energy: -680.994
where: short stacking energy: -291.682
Base-Backbone interact. energy: 0.720
local terms energy: -313.520497
where:
bonds (distance) C4'-P energy: -54.739
bonds (distance) P-C4' energy: -65.356
flat angles C4'-P-C4' energy: -71.655
flat angles P-C4'-P energy: -46.511
tors. eta vs tors. theta energy: -75.260
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -899.554073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.554073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.565145 (E_RNA)
where:
Base-Base interactions energy: -593.531
where: short stacking energy: -283.912
Base-Backbone interact. energy: -0.757
local terms energy: -306.277367
where:
bonds (distance) C4'-P energy: -58.228
bonds (distance) P-C4' energy: -60.302
flat angles C4'-P-C4' energy: -74.702
flat angles P-C4'-P energy: -43.594
tors. eta vs tors. theta energy: -69.450
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -843.302920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.302920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.917584 (E_RNA)
where:
Base-Base interactions energy: -567.441
where: short stacking energy: -253.905
Base-Backbone interact. energy: -0.582
local terms energy: -275.895453
where:
bonds (distance) C4'-P energy: -55.238
bonds (distance) P-C4' energy: -56.389
flat angles C4'-P-C4' energy: -73.656
flat angles P-C4'-P energy: -31.693
tors. eta vs tors. theta energy: -58.920
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -825.854618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.854618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.916184 (E_RNA)
where:
Base-Base interactions energy: -526.296
where: short stacking energy: -228.605
Base-Backbone interact. energy: -0.676
local terms energy: -300.208384
where:
bonds (distance) C4'-P energy: -65.990
bonds (distance) P-C4' energy: -58.032
flat angles C4'-P-C4' energy: -58.178
flat angles P-C4'-P energy: -52.905
tors. eta vs tors. theta energy: -65.104
Dist. restrs. and SS energy: 1.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -815.360737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.360737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.000640 (E_RNA)
where:
Base-Base interactions energy: -548.321
where: short stacking energy: -236.178
Base-Backbone interact. energy: -1.747
local terms energy: -265.933067
where:
bonds (distance) C4'-P energy: -51.076
bonds (distance) P-C4' energy: -64.461
flat angles C4'-P-C4' energy: -65.129
flat angles P-C4'-P energy: -31.135
tors. eta vs tors. theta energy: -54.133
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -708.900711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.900711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.239621 (E_RNA)
where:
Base-Base interactions energy: -496.165
where: short stacking energy: -216.756
Base-Backbone interact. energy: 3.466
local terms energy: -221.540576
where:
bonds (distance) C4'-P energy: -49.568
bonds (distance) P-C4' energy: -61.878
flat angles C4'-P-C4' energy: -50.224
flat angles P-C4'-P energy: -25.362
tors. eta vs tors. theta energy: -34.509
Dist. restrs. and SS energy: 5.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -734.906765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.906765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.259294 (E_RNA)
where:
Base-Base interactions energy: -490.762
where: short stacking energy: -215.169
Base-Backbone interact. energy: -1.494
local terms energy: -247.002786
where:
bonds (distance) C4'-P energy: -58.721
bonds (distance) P-C4' energy: -58.679
flat angles C4'-P-C4' energy: -57.922
flat angles P-C4'-P energy: -26.452
tors. eta vs tors. theta energy: -45.228
Dist. restrs. and SS energy: 4.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -1190.744974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.744974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.065105 (E_RNA)
where:
Base-Base interactions energy: -804.896
where: short stacking energy: -361.186
Base-Backbone interact. energy: 2.732
local terms energy: -388.900924
where:
bonds (distance) C4'-P energy: -71.498
bonds (distance) P-C4' energy: -67.491
flat angles C4'-P-C4' energy: -80.593
flat angles P-C4'-P energy: -56.733
tors. eta vs tors. theta energy: -112.586
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -1139.919215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.919215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.288401 (E_RNA)
where:
Base-Base interactions energy: -772.390
where: short stacking energy: -344.992
Base-Backbone interact. energy: -0.920
local terms energy: -366.978161
where:
bonds (distance) C4'-P energy: -68.662
bonds (distance) P-C4' energy: -71.478
flat angles C4'-P-C4' energy: -76.653
flat angles P-C4'-P energy: -54.394
tors. eta vs tors. theta energy: -95.791
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -1068.677439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.677439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.965741 (E_RNA)
where:
Base-Base interactions energy: -726.889
where: short stacking energy: -321.820
Base-Backbone interact. energy: 0.658
local terms energy: -342.734428
where:
bonds (distance) C4'-P energy: -54.419
bonds (distance) P-C4' energy: -75.079
flat angles C4'-P-C4' energy: -72.638
flat angles P-C4'-P energy: -40.009
tors. eta vs tors. theta energy: -100.588
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -1011.199706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.199706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.666453 (E_RNA)
where:
Base-Base interactions energy: -686.551
where: short stacking energy: -308.330
Base-Backbone interact. energy: 0.658
local terms energy: -325.772973
where:
bonds (distance) C4'-P energy: -62.151
bonds (distance) P-C4' energy: -64.014
flat angles C4'-P-C4' energy: -70.358
flat angles P-C4'-P energy: -45.544
tors. eta vs tors. theta energy: -83.705
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -888.054913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.054913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.333434 (E_RNA)
where:
Base-Base interactions energy: -570.742
where: short stacking energy: -261.176
Base-Backbone interact. energy: -0.855
local terms energy: -316.736467
where:
bonds (distance) C4'-P energy: -61.022
bonds (distance) P-C4' energy: -68.880
flat angles C4'-P-C4' energy: -64.869
flat angles P-C4'-P energy: -49.088
tors. eta vs tors. theta energy: -72.877
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -877.144136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.144136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.992474 (E_RNA)
where:
Base-Base interactions energy: -571.647
where: short stacking energy: -255.963
Base-Backbone interact. energy: -1.549
local terms energy: -304.796196
where:
bonds (distance) C4'-P energy: -57.686
bonds (distance) P-C4' energy: -67.083
flat angles C4'-P-C4' energy: -65.060
flat angles P-C4'-P energy: -44.998
tors. eta vs tors. theta energy: -69.969
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -832.803198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.803198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.518398 (E_RNA)
where:
Base-Base interactions energy: -555.673
where: short stacking energy: -243.089
Base-Backbone interact. energy: -0.210
local terms energy: -277.634916
where:
bonds (distance) C4'-P energy: -61.286
bonds (distance) P-C4' energy: -51.871
flat angles C4'-P-C4' energy: -58.579
flat angles P-C4'-P energy: -44.487
tors. eta vs tors. theta energy: -61.410
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -798.747827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.747827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.875468 (E_RNA)
where:
Base-Base interactions energy: -531.221
where: short stacking energy: -238.708
Base-Backbone interact. energy: -1.742
local terms energy: -266.911646
where:
bonds (distance) C4'-P energy: -46.361
bonds (distance) P-C4' energy: -64.592
flat angles C4'-P-C4' energy: -57.937
flat angles P-C4'-P energy: -41.416
tors. eta vs tors. theta energy: -56.606
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -709.004909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.004909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.153224 (E_RNA)
where:
Base-Base interactions energy: -450.911
where: short stacking energy: -186.744
Base-Backbone interact. energy: -1.245
local terms energy: -257.997663
where:
bonds (distance) C4'-P energy: -59.878
bonds (distance) P-C4' energy: -58.117
flat angles C4'-P-C4' energy: -63.306
flat angles P-C4'-P energy: -39.870
tors. eta vs tors. theta energy: -36.826
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -703.400988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.400988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.295639 (E_RNA)
where:
Base-Base interactions energy: -481.823
where: short stacking energy: -197.970
Base-Backbone interact. energy: -0.795
local terms energy: -227.678359
where:
bonds (distance) C4'-P energy: -50.148
bonds (distance) P-C4' energy: -46.302
flat angles C4'-P-C4' energy: -54.630
flat angles P-C4'-P energy: -34.607
tors. eta vs tors. theta energy: -41.991
Dist. restrs. and SS energy: 6.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -1171.385516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.385516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.804120 (E_RNA)
where:
Base-Base interactions energy: -809.243
where: short stacking energy: -368.684
Base-Backbone interact. energy: 2.252
local terms energy: -364.812800
where:
bonds (distance) C4'-P energy: -65.268
bonds (distance) P-C4' energy: -65.211
flat angles C4'-P-C4' energy: -77.179
flat angles P-C4'-P energy: -50.162
tors. eta vs tors. theta energy: -106.992
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -1152.323678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.323678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.759780 (E_RNA)
where:
Base-Base interactions energy: -792.287
where: short stacking energy: -361.236
Base-Backbone interact. energy: -0.539
local terms energy: -359.933334
where:
bonds (distance) C4'-P energy: -62.962
bonds (distance) P-C4' energy: -65.300
flat angles C4'-P-C4' energy: -72.472
flat angles P-C4'-P energy: -54.001
tors. eta vs tors. theta energy: -105.198
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -1061.023698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.023698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.099221 (E_RNA)
where:
Base-Base interactions energy: -721.885
where: short stacking energy: -307.540
Base-Backbone interact. energy: -0.439
local terms energy: -338.775005
where:
bonds (distance) C4'-P energy: -68.948
bonds (distance) P-C4' energy: -64.029
flat angles C4'-P-C4' energy: -69.673
flat angles P-C4'-P energy: -42.155
tors. eta vs tors. theta energy: -93.970
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -993.402740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.402740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.052806 (E_RNA)
where:
Base-Base interactions energy: -674.867
where: short stacking energy: -286.400
Base-Backbone interact. energy: -0.988
local terms energy: -319.109352
where:
bonds (distance) C4'-P energy: -72.888
bonds (distance) P-C4' energy: -56.662
flat angles C4'-P-C4' energy: -66.848
flat angles P-C4'-P energy: -47.009
tors. eta vs tors. theta energy: -75.702
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -905.167223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.167223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.444232 (E_RNA)
where:
Base-Base interactions energy: -600.804
where: short stacking energy: -292.070
Base-Backbone interact. energy: -0.089
local terms energy: -306.853620
where:
bonds (distance) C4'-P energy: -53.645
bonds (distance) P-C4' energy: -57.716
flat angles C4'-P-C4' energy: -69.389
flat angles P-C4'-P energy: -47.379
tors. eta vs tors. theta energy: -78.724
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.302 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -870.821885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.821885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.142329 (E_RNA)
where:
Base-Base interactions energy: -594.740
where: short stacking energy: -253.547
Base-Backbone interact. energy: -1.750
local terms energy: -275.652701
where:
bonds (distance) C4'-P energy: -60.176
bonds (distance) P-C4' energy: -48.036
flat angles C4'-P-C4' energy: -68.569
flat angles P-C4'-P energy: -40.390
tors. eta vs tors. theta energy: -58.482
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: 7, replica: 10
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -848.742684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.742684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.839869 (E_RNA)
where:
Base-Base interactions energy: -569.796
where: short stacking energy: -252.824
Base-Backbone interact. energy: 3.921
local terms energy: -283.964664
where:
bonds (distance) C4'-P energy: -51.379
bonds (distance) P-C4' energy: -61.371
flat angles C4'-P-C4' energy: -62.256
flat angles P-C4'-P energy: -45.401
tors. eta vs tors. theta energy: -63.558
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -816.964794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.964794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.108656 (E_RNA)
where:
Base-Base interactions energy: -540.075
where: short stacking energy: -229.272
Base-Backbone interact. energy: 0.668
local terms energy: -277.945018
where:
bonds (distance) C4'-P energy: -40.588
bonds (distance) P-C4' energy: -57.296
flat angles C4'-P-C4' energy: -67.893
flat angles P-C4'-P energy: -50.110
tors. eta vs tors. theta energy: -62.058
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -739.272408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.272408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.232331 (E_RNA)
where:
Base-Base interactions energy: -496.976
where: short stacking energy: -222.631
Base-Backbone interact. energy: 3.947
local terms energy: -249.203336
where:
bonds (distance) C4'-P energy: -65.912
bonds (distance) P-C4' energy: -54.059
flat angles C4'-P-C4' energy: -48.627
flat angles P-C4'-P energy: -28.966
tors. eta vs tors. theta energy: -51.639
Dist. restrs. and SS energy: 2.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -694.581706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.581706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.791893 (E_RNA)
where:
Base-Base interactions energy: -475.481
where: short stacking energy: -202.997
Base-Backbone interact. energy: -0.865
local terms energy: -219.445199
where:
bonds (distance) C4'-P energy: -49.191
bonds (distance) P-C4' energy: -43.007
flat angles C4'-P-C4' energy: -56.451
flat angles P-C4'-P energy: -33.415
tors. eta vs tors. theta energy: -37.382
Dist. restrs. and SS energy: 1.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -1188.237696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.237696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.393350 (E_RNA)
where:
Base-Base interactions energy: -797.664
where: short stacking energy: -364.967
Base-Backbone interact. energy: 0.216
local terms energy: -390.945415
where:
bonds (distance) C4'-P energy: -74.925
bonds (distance) P-C4' energy: -70.394
flat angles C4'-P-C4' energy: -77.773
flat angles P-C4'-P energy: -54.365
tors. eta vs tors. theta energy: -113.489
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -1158.058528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.058528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.174668 (E_RNA)
where:
Base-Base interactions energy: -791.306
where: short stacking energy: -361.908
Base-Backbone interact. energy: -0.497
local terms energy: -366.371040
where:
bonds (distance) C4'-P energy: -63.924
bonds (distance) P-C4' energy: -72.777
flat angles C4'-P-C4' energy: -75.258
flat angles P-C4'-P energy: -53.112
tors. eta vs tors. theta energy: -101.300
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -1073.649256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.649256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.959488 (E_RNA)
where:
Base-Base interactions energy: -730.201
where: short stacking energy: -315.693
Base-Backbone interact. energy: -0.678
local terms energy: -343.080797
where:
bonds (distance) C4'-P energy: -61.497
bonds (distance) P-C4' energy: -61.444
flat angles C4'-P-C4' energy: -70.774
flat angles P-C4'-P energy: -54.514
tors. eta vs tors. theta energy: -94.852
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -1011.717434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.717434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.164253 (E_RNA)
where:
Base-Base interactions energy: -701.028
where: short stacking energy: -318.797
Base-Backbone interact. energy: -0.889
local terms energy: -310.247957
where:
bonds (distance) C4'-P energy: -57.930
bonds (distance) P-C4' energy: -58.674
flat angles C4'-P-C4' energy: -71.056
flat angles P-C4'-P energy: -47.797
tors. eta vs tors. theta energy: -74.791
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -902.179550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.179550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.834622 (E_RNA)
where:
Base-Base interactions energy: -608.710
where: short stacking energy: -286.279
Base-Backbone interact. energy: -0.150
local terms energy: -293.974655
where:
bonds (distance) C4'-P energy: -53.599
bonds (distance) P-C4' energy: -64.649
flat angles C4'-P-C4' energy: -63.538
flat angles P-C4'-P energy: -43.237
tors. eta vs tors. theta energy: -68.953
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -898.461296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.461296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.993734 (E_RNA)
where:
Base-Base interactions energy: -613.511
where: short stacking energy: -280.735
Base-Backbone interact. energy: 0.993
local terms energy: -286.475093
where:
bonds (distance) C4'-P energy: -47.367
bonds (distance) P-C4' energy: -58.430
flat angles C4'-P-C4' energy: -66.410
flat angles P-C4'-P energy: -45.225
tors. eta vs tors. theta energy: -69.044
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -871.146457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.146457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.483407 (E_RNA)
where:
Base-Base interactions energy: -595.704
where: short stacking energy: -259.127
Base-Backbone interact. energy: -0.623
local terms energy: -275.181508
where:
bonds (distance) C4'-P energy: -51.758
bonds (distance) P-C4' energy: -53.483
flat angles C4'-P-C4' energy: -65.287
flat angles P-C4'-P energy: -43.508
tors. eta vs tors. theta energy: -61.146
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -817.667130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.667130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.020407 (E_RNA)
where:
Base-Base interactions energy: -541.686
where: short stacking energy: -231.934
Base-Backbone interact. energy: -1.709
local terms energy: -274.625436
where:
bonds (distance) C4'-P energy: -65.564
bonds (distance) P-C4' energy: -72.089
flat angles C4'-P-C4' energy: -64.578
flat angles P-C4'-P energy: -27.896
tors. eta vs tors. theta energy: -44.499
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -768.200284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.200284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.668930 (E_RNA)
where:
Base-Base interactions energy: -508.770
where: short stacking energy: -225.482
Base-Backbone interact. energy: 0.165
local terms energy: -261.063419
where:
bonds (distance) C4'-P energy: -48.782
bonds (distance) P-C4' energy: -60.256
flat angles C4'-P-C4' energy: -64.898
flat angles P-C4'-P energy: -25.591
tors. eta vs tors. theta energy: -61.538
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: 10, replica: 3
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -710.631388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.631388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.387503 (E_RNA)
where:
Base-Base interactions energy: -474.129
where: short stacking energy: -190.229
Base-Backbone interact. energy: 4.542
local terms energy: -243.800343
where:
bonds (distance) C4'-P energy: -49.645
bonds (distance) P-C4' energy: -61.980
flat angles C4'-P-C4' energy: -56.516
flat angles P-C4'-P energy: -32.547
tors. eta vs tors. theta energy: -43.113
Dist. restrs. and SS energy: 2.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -1148.052423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.052423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.566351 (E_RNA)
where:
Base-Base interactions energy: -779.899
where: short stacking energy: -343.140
Base-Backbone interact. energy: 0.049
local terms energy: -368.716774
where:
bonds (distance) C4'-P energy: -67.736
bonds (distance) P-C4' energy: -70.400
flat angles C4'-P-C4' energy: -80.129
flat angles P-C4'-P energy: -53.974
tors. eta vs tors. theta energy: -96.478
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -1131.337401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.337401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.378065 (E_RNA)
where:
Base-Base interactions energy: -764.943
where: short stacking energy: -325.058
Base-Backbone interact. energy: 2.310
local terms energy: -368.745128
where:
bonds (distance) C4'-P energy: -61.882
bonds (distance) P-C4' energy: -79.143
flat angles C4'-P-C4' energy: -74.660
flat angles P-C4'-P energy: -56.864
tors. eta vs tors. theta energy: -96.196
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -1046.368928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.368928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.804977 (E_RNA)
where:
Base-Base interactions energy: -713.518
where: short stacking energy: -308.947
Base-Backbone interact. energy: -0.070
local terms energy: -333.216289
where:
bonds (distance) C4'-P energy: -58.489
bonds (distance) P-C4' energy: -66.331
flat angles C4'-P-C4' energy: -70.724
flat angles P-C4'-P energy: -52.202
tors. eta vs tors. theta energy: -85.471
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -993.323873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.323873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.643301 (E_RNA)
where:
Base-Base interactions energy: -675.553
where: short stacking energy: -288.250
Base-Backbone interact. energy: 0.155
local terms energy: -318.245705
where:
bonds (distance) C4'-P energy: -57.559
bonds (distance) P-C4' energy: -64.419
flat angles C4'-P-C4' energy: -69.834
flat angles P-C4'-P energy: -47.675
tors. eta vs tors. theta energy: -78.758
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -919.989079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.989079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.547388 (E_RNA)
where:
Base-Base interactions energy: -622.555
where: short stacking energy: -281.221
Base-Backbone interact. energy: -1.043
local terms energy: -296.949736
where:
bonds (distance) C4'-P energy: -38.956
bonds (distance) P-C4' energy: -65.975
flat angles C4'-P-C4' energy: -67.345
flat angles P-C4'-P energy: -53.401
tors. eta vs tors. theta energy: -71.273
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -894.301063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.301063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.110587 (E_RNA)
where:
Base-Base interactions energy: -591.967
where: short stacking energy: -260.447
Base-Backbone interact. energy: -0.245
local terms energy: -302.898595
where:
bonds (distance) C4'-P energy: -60.631
bonds (distance) P-C4' energy: -62.897
flat angles C4'-P-C4' energy: -72.651
flat angles P-C4'-P energy: -41.755
tors. eta vs tors. theta energy: -64.965
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -870.829097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.829097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.694289 (E_RNA)
where:
Base-Base interactions energy: -584.723
where: short stacking energy: -241.151
Base-Backbone interact. energy: -1.883
local terms energy: -285.088331
where:
bonds (distance) C4'-P energy: -60.753
bonds (distance) P-C4' energy: -58.140
flat angles C4'-P-C4' energy: -59.974
flat angles P-C4'-P energy: -40.305
tors. eta vs tors. theta energy: -65.917
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -804.404218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.404218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.712257 (E_RNA)
where:
Base-Base interactions energy: -538.968
where: short stacking energy: -240.438
Base-Backbone interact. energy: 3.954
local terms energy: -269.697872
where:
bonds (distance) C4'-P energy: -50.712
bonds (distance) P-C4' energy: -62.212
flat angles C4'-P-C4' energy: -59.564
flat angles P-C4'-P energy: -44.330
tors. eta vs tors. theta energy: -52.880
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -723.564743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.564743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.694658 (E_RNA)
where:
Base-Base interactions energy: -485.253
where: short stacking energy: -208.034
Base-Backbone interact. energy: 1.897
local terms energy: -241.338996
where:
bonds (distance) C4'-P energy: -57.507
bonds (distance) P-C4' energy: -60.540
flat angles C4'-P-C4' energy: -51.656
flat angles P-C4'-P energy: -35.023
tors. eta vs tors. theta energy: -36.613
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -702.311607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.311607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.200411 (E_RNA)
where:
Base-Base interactions energy: -479.784
where: short stacking energy: -212.766
Base-Backbone interact. energy: -0.544
local terms energy: -224.872728
where:
bonds (distance) C4'-P energy: -44.243
bonds (distance) P-C4' energy: -54.137
flat angles C4'-P-C4' energy: -46.696
flat angles P-C4'-P energy: -38.787
tors. eta vs tors. theta energy: -41.010
Dist. restrs. and SS energy: 2.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -1174.713357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.713357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.210686 (E_RNA)
where:
Base-Base interactions energy: -805.536
where: short stacking energy: -368.002
Base-Backbone interact. energy: -1.536
local terms energy: -368.139056
where:
bonds (distance) C4'-P energy: -58.157
bonds (distance) P-C4' energy: -79.010
flat angles C4'-P-C4' energy: -75.298
flat angles P-C4'-P energy: -52.332
tors. eta vs tors. theta energy: -103.342
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -1125.723819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.723819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.048510 (E_RNA)
where:
Base-Base interactions energy: -778.711
where: short stacking energy: -328.861
Base-Backbone interact. energy: -0.444
local terms energy: -346.893688
where:
bonds (distance) C4'-P energy: -56.182
bonds (distance) P-C4' energy: -66.917
flat angles C4'-P-C4' energy: -70.450
flat angles P-C4'-P energy: -54.923
tors. eta vs tors. theta energy: -98.422
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -1046.968609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.968609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.041242 (E_RNA)
where:
Base-Base interactions energy: -709.291
where: short stacking energy: -325.836
Base-Backbone interact. energy: 0.291
local terms energy: -339.041386
where:
bonds (distance) C4'-P energy: -60.510
bonds (distance) P-C4' energy: -65.921
flat angles C4'-P-C4' energy: -74.163
flat angles P-C4'-P energy: -46.794
tors. eta vs tors. theta energy: -91.654
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -991.782996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.782996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.206662 (E_RNA)
where:
Base-Base interactions energy: -676.366
where: short stacking energy: -297.361
Base-Backbone interact. energy: 1.088
local terms energy: -316.928470
where:
bonds (distance) C4'-P energy: -56.109
bonds (distance) P-C4' energy: -65.737
flat angles C4'-P-C4' energy: -68.762
flat angles P-C4'-P energy: -51.194
tors. eta vs tors. theta energy: -75.126
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -953.743508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.743508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.224294 (E_RNA)
where:
Base-Base interactions energy: -626.135
where: short stacking energy: -284.217
Base-Backbone interact. energy: -0.463
local terms energy: -327.626188
where:
bonds (distance) C4'-P energy: -71.244
bonds (distance) P-C4' energy: -62.974
flat angles C4'-P-C4' energy: -75.381
flat angles P-C4'-P energy: -46.558
tors. eta vs tors. theta energy: -71.468
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -894.603834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.603834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.175962 (E_RNA)
where:
Base-Base interactions energy: -587.494
where: short stacking energy: -265.010
Base-Backbone interact. energy: -0.872
local terms energy: -306.810478
where:
bonds (distance) C4'-P energy: -75.997
bonds (distance) P-C4' energy: -62.047
flat angles C4'-P-C4' energy: -61.228
flat angles P-C4'-P energy: -43.389
tors. eta vs tors. theta energy: -64.150
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -835.404744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.404744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.836047 (E_RNA)
where:
Base-Base interactions energy: -553.862
where: short stacking energy: -244.964
Base-Backbone interact. energy: -0.849
local terms energy: -281.125005
where:
bonds (distance) C4'-P energy: -59.054
bonds (distance) P-C4' energy: -62.907
flat angles C4'-P-C4' energy: -54.239
flat angles P-C4'-P energy: -40.783
tors. eta vs tors. theta energy: -64.143
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -809.334213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.334213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.741051 (E_RNA)
where:
Base-Base interactions energy: -536.619
where: short stacking energy: -228.821
Base-Backbone interact. energy: -2.075
local terms energy: -271.046727
where:
bonds (distance) C4'-P energy: -51.167
bonds (distance) P-C4' energy: -70.798
flat angles C4'-P-C4' energy: -55.638
flat angles P-C4'-P energy: -36.944
tors. eta vs tors. theta energy: -56.499
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -747.166614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.166614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.384465 (E_RNA)
where:
Base-Base interactions energy: -495.014
where: short stacking energy: -208.161
Base-Backbone interact. energy: -0.344
local terms energy: -254.026814
where:
bonds (distance) C4'-P energy: -54.854
bonds (distance) P-C4' energy: -62.164
flat angles C4'-P-C4' energy: -58.541
flat angles P-C4'-P energy: -36.759
tors. eta vs tors. theta energy: -41.708
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: 3
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -688.485377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.485377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.473653 (E_RNA)
where:
Base-Base interactions energy: -491.827
where: short stacking energy: -205.738
Base-Backbone interact. energy: 2.027
local terms energy: -200.674472
where:
bonds (distance) C4'-P energy: -28.899
bonds (distance) P-C4' energy: -47.856
flat angles C4'-P-C4' energy: -43.607
flat angles P-C4'-P energy: -43.859
tors. eta vs tors. theta energy: -36.453
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: 1, replica: 1
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -1202.821159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.821159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.379992 (E_RNA)
where:
Base-Base interactions energy: -816.133
where: short stacking energy: -359.903
Base-Backbone interact. energy: -1.496
local terms energy: -385.751875
where:
bonds (distance) C4'-P energy: -71.525
bonds (distance) P-C4' energy: -72.512
flat angles C4'-P-C4' energy: -81.564
flat angles P-C4'-P energy: -52.516
tors. eta vs tors. theta energy: -107.635
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -1137.751774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.751774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.882023 (E_RNA)
where:
Base-Base interactions energy: -777.696
where: short stacking energy: -356.268
Base-Backbone interact. energy: -0.522
local terms energy: -359.663948
where:
bonds (distance) C4'-P energy: -60.600
bonds (distance) P-C4' energy: -72.447
flat angles C4'-P-C4' energy: -70.892
flat angles P-C4'-P energy: -52.704
tors. eta vs tors. theta energy: -103.020
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -1037.611002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.611002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.797824 (E_RNA)
where:
Base-Base interactions energy: -707.259
where: short stacking energy: -301.234
Base-Backbone interact. energy: 0.059
local terms energy: -330.597867
where:
bonds (distance) C4'-P energy: -67.542
bonds (distance) P-C4' energy: -65.674
flat angles C4'-P-C4' energy: -70.285
flat angles P-C4'-P energy: -43.387
tors. eta vs tors. theta energy: -83.710
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -1018.197392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.197392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.970083 (E_RNA)
where:
Base-Base interactions energy: -712.889
where: short stacking energy: -317.912
Base-Backbone interact. energy: 0.748
local terms energy: -307.683037
where:
bonds (distance) C4'-P energy: -51.443
bonds (distance) P-C4' energy: -56.132
flat angles C4'-P-C4' energy: -66.274
flat angles P-C4'-P energy: -47.226
tors. eta vs tors. theta energy: -86.607
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -946.033434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.033434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.237185 (E_RNA)
where:
Base-Base interactions energy: -636.595
where: short stacking energy: -282.018
Base-Backbone interact. energy: -0.925
local terms energy: -309.070322
where:
bonds (distance) C4'-P energy: -56.053
bonds (distance) P-C4' energy: -57.721
flat angles C4'-P-C4' energy: -70.102
flat angles P-C4'-P energy: -42.408
tors. eta vs tors. theta energy: -82.788
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -843.798676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.798676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.023408 (E_RNA)
where:
Base-Base interactions energy: -566.266
where: short stacking energy: -258.057
Base-Backbone interact. energy: 1.938
local terms energy: -279.695296
where:
bonds (distance) C4'-P energy: -46.594
bonds (distance) P-C4' energy: -58.179
flat angles C4'-P-C4' energy: -61.005
flat angles P-C4'-P energy: -49.637
tors. eta vs tors. theta energy: -64.281
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -827.345556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.345556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.637539 (E_RNA)
where:
Base-Base interactions energy: -537.477
where: short stacking energy: -230.271
Base-Backbone interact. energy: -0.163
local terms energy: -289.997478
where:
bonds (distance) C4'-P energy: -66.013
bonds (distance) P-C4' energy: -49.680
flat angles C4'-P-C4' energy: -70.368
flat angles P-C4'-P energy: -39.850
tors. eta vs tors. theta energy: -64.086
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -811.102060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.102060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.421678 (E_RNA)
where:
Base-Base interactions energy: -555.381
where: short stacking energy: -245.741
Base-Backbone interact. energy: 2.037
local terms energy: -258.077005
where:
bonds (distance) C4'-P energy: -50.791
bonds (distance) P-C4' energy: -55.040
flat angles C4'-P-C4' energy: -61.406
flat angles P-C4'-P energy: -29.050
tors. eta vs tors. theta energy: -61.790
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -757.148623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.148623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.176528 (E_RNA)
where:
Base-Base interactions energy: -520.334
where: short stacking energy: -216.736
Base-Backbone interact. energy: -1.010
local terms energy: -237.832635
where:
bonds (distance) C4'-P energy: -52.384
bonds (distance) P-C4' energy: -49.740
flat angles C4'-P-C4' energy: -54.882
flat angles P-C4'-P energy: -40.588
tors. eta vs tors. theta energy: -40.238
Dist. restrs. and SS energy: 2.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -695.007323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.007323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.982805 (E_RNA)
where:
Base-Base interactions energy: -474.830
where: short stacking energy: -195.972
Base-Backbone interact. energy: 0.662
local terms energy: -224.025292
where:
bonds (distance) C4'-P energy: -59.822
bonds (distance) P-C4' energy: -51.332
flat angles C4'-P-C4' energy: -43.424
flat angles P-C4'-P energy: -34.136
tors. eta vs tors. theta energy: -35.312
Dist. restrs. and SS energy: 2.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -1192.569644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.569644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.129222 (E_RNA)
where:
Base-Base interactions energy: -822.786
where: short stacking energy: -353.149
Base-Backbone interact. energy: -0.890
local terms energy: -369.453164
where:
bonds (distance) C4'-P energy: -70.624
bonds (distance) P-C4' energy: -67.601
flat angles C4'-P-C4' energy: -69.574
flat angles P-C4'-P energy: -56.301
tors. eta vs tors. theta energy: -105.353
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -1127.216585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.216585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.368726 (E_RNA)
where:
Base-Base interactions energy: -776.225
where: short stacking energy: -348.445
Base-Backbone interact. energy: -2.013
local terms energy: -349.130411
where:
bonds (distance) C4'-P energy: -67.494
bonds (distance) P-C4' energy: -62.318
flat angles C4'-P-C4' energy: -72.054
flat angles P-C4'-P energy: -50.477
tors. eta vs tors. theta energy: -96.787
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -1039.746130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.746130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.420145 (E_RNA)
where:
Base-Base interactions energy: -712.806
where: short stacking energy: -306.231
Base-Backbone interact. energy: -1.837
local terms energy: -325.777576
where:
bonds (distance) C4'-P energy: -57.477
bonds (distance) P-C4' energy: -63.778
flat angles C4'-P-C4' energy: -71.885
flat angles P-C4'-P energy: -50.963
tors. eta vs tors. theta energy: -81.675
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -1049.460766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.460766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.163328 (E_RNA)
where:
Base-Base interactions energy: -708.508
where: short stacking energy: -298.053
Base-Backbone interact. energy: -1.082
local terms energy: -340.573454
where:
bonds (distance) C4'-P energy: -60.404
bonds (distance) P-C4' energy: -73.086
flat angles C4'-P-C4' energy: -70.406
flat angles P-C4'-P energy: -52.261
tors. eta vs tors. theta energy: -84.416
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -971.171591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.171591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.712205 (E_RNA)
where:
Base-Base interactions energy: -655.038
where: short stacking energy: -274.196
Base-Backbone interact. energy: 0.523
local terms energy: -317.197309
where:
bonds (distance) C4'-P energy: -60.590
bonds (distance) P-C4' energy: -58.968
flat angles C4'-P-C4' energy: -73.137
flat angles P-C4'-P energy: -51.669
tors. eta vs tors. theta energy: -72.833
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -875.561255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.561255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.051334 (E_RNA)
where:
Base-Base interactions energy: -585.828
where: short stacking energy: -252.479
Base-Backbone interact. energy: -1.086
local terms energy: -289.137428
where:
bonds (distance) C4'-P energy: -59.724
bonds (distance) P-C4' energy: -61.083
flat angles C4'-P-C4' energy: -62.133
flat angles P-C4'-P energy: -39.509
tors. eta vs tors. theta energy: -66.689
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -848.983266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.983266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.875626 (E_RNA)
where:
Base-Base interactions energy: -577.542
where: short stacking energy: -253.240
Base-Backbone interact. energy: -1.677
local terms energy: -273.278458
where:
bonds (distance) C4'-P energy: -57.532
bonds (distance) P-C4' energy: -53.137
flat angles C4'-P-C4' energy: -61.620
flat angles P-C4'-P energy: -41.533
tors. eta vs tors. theta energy: -59.457
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.622 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -767.469456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.469456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.279303 (E_RNA)
where:
Base-Base interactions energy: -516.279
where: short stacking energy: -226.745
Base-Backbone interact. energy: -1.957
local terms energy: -250.044027
where:
bonds (distance) C4'-P energy: -50.955
bonds (distance) P-C4' energy: -48.242
flat angles C4'-P-C4' energy: -67.684
flat angles P-C4'-P energy: -39.879
tors. eta vs tors. theta energy: -43.284
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -808.021862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.021862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.791438 (E_RNA)
where:
Base-Base interactions energy: -555.347
where: short stacking energy: -245.744
Base-Backbone interact. energy: 0.673
local terms energy: -254.382102
where:
bonds (distance) C4'-P energy: -41.752
bonds (distance) P-C4' energy: -64.579
flat angles C4'-P-C4' energy: -57.615
flat angles P-C4'-P energy: -41.893
tors. eta vs tors. theta energy: -48.543
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -694.233167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.233167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.544540 (E_RNA)
where:
Base-Base interactions energy: -450.454
where: short stacking energy: -188.089
Base-Backbone interact. energy: 1.349
local terms energy: -247.439539
where:
bonds (distance) C4'-P energy: -58.722
bonds (distance) P-C4' energy: -68.052
flat angles C4'-P-C4' energy: -57.659
flat angles P-C4'-P energy: -35.319
tors. eta vs tors. theta energy: -27.687
Dist. restrs. and SS energy: 2.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -1162.952333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.952333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.130979 (E_RNA)
where:
Base-Base interactions energy: -802.677
where: short stacking energy: -340.067
Base-Backbone interact. energy: -0.364
local terms energy: -360.090337
where:
bonds (distance) C4'-P energy: -73.354
bonds (distance) P-C4' energy: -61.572
flat angles C4'-P-C4' energy: -78.553
flat angles P-C4'-P energy: -46.786
tors. eta vs tors. theta energy: -99.826
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -1139.486094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.486094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.813199 (E_RNA)
where:
Base-Base interactions energy: -775.254
where: short stacking energy: -354.980
Base-Backbone interact. energy: -0.489
local terms energy: -364.069883
where:
bonds (distance) C4'-P energy: -60.892
bonds (distance) P-C4' energy: -68.936
flat angles C4'-P-C4' energy: -76.557
flat angles P-C4'-P energy: -55.971
tors. eta vs tors. theta energy: -101.714
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -1091.740484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.740484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.985376 (E_RNA)
where:
Base-Base interactions energy: -764.909
where: short stacking energy: -337.694
Base-Backbone interact. energy: 1.806
local terms energy: -328.882383
where:
bonds (distance) C4'-P energy: -52.012
bonds (distance) P-C4' energy: -61.613
flat angles C4'-P-C4' energy: -71.422
flat angles P-C4'-P energy: -47.526
tors. eta vs tors. theta energy: -96.309
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -1001.004406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.004406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.421822 (E_RNA)
where:
Base-Base interactions energy: -686.582
where: short stacking energy: -298.427
Base-Backbone interact. energy: 0.446
local terms energy: -315.285168
where:
bonds (distance) C4'-P energy: -58.690
bonds (distance) P-C4' energy: -63.492
flat angles C4'-P-C4' energy: -66.182
flat angles P-C4'-P energy: -45.803
tors. eta vs tors. theta energy: -81.118
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -984.841507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.841507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.315641 (E_RNA)
where:
Base-Base interactions energy: -665.049
where: short stacking energy: -283.019
Base-Backbone interact. energy: -0.383
local terms energy: -319.985959
where:
bonds (distance) C4'-P energy: -65.872
bonds (distance) P-C4' energy: -64.195
flat angles C4'-P-C4' energy: -75.724
flat angles P-C4'-P energy: -37.683
tors. eta vs tors. theta energy: -76.511
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -866.850576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.850576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.824780 (E_RNA)
where:
Base-Base interactions energy: -588.827
where: short stacking energy: -266.728
Base-Backbone interact. energy: -0.861
local terms energy: -278.136388
where:
bonds (distance) C4'-P energy: -56.468
bonds (distance) P-C4' energy: -58.390
flat angles C4'-P-C4' energy: -52.280
flat angles P-C4'-P energy: -36.860
tors. eta vs tors. theta energy: -74.138
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -854.892524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.892524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.144605 (E_RNA)
where:
Base-Base interactions energy: -579.850
where: short stacking energy: -250.848
Base-Backbone interact. energy: -0.011
local terms energy: -276.509214
where:
bonds (distance) C4'-P energy: -51.303
bonds (distance) P-C4' energy: -49.638
flat angles C4'-P-C4' energy: -71.071
flat angles P-C4'-P energy: -35.623
tors. eta vs tors. theta energy: -68.874
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -748.430386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.430386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.465430 (E_RNA)
where:
Base-Base interactions energy: -490.958
where: short stacking energy: -222.877
Base-Backbone interact. energy: -0.755
local terms energy: -259.752179
where:
bonds (distance) C4'-P energy: -49.946
bonds (distance) P-C4' energy: -54.099
flat angles C4'-P-C4' energy: -57.192
flat angles P-C4'-P energy: -44.629
tors. eta vs tors. theta energy: -53.886
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: 7
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -787.236897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.236897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.495629 (E_RNA)
where:
Base-Base interactions energy: -547.014
where: short stacking energy: -244.858
Base-Backbone interact. energy: -0.253
local terms energy: -241.228985
where:
bonds (distance) C4'-P energy: -40.740
bonds (distance) P-C4' energy: -49.780
flat angles C4'-P-C4' energy: -46.631
flat angles P-C4'-P energy: -45.498
tors. eta vs tors. theta energy: -58.580
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -688.613792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.613792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.959401 (E_RNA)
where:
Base-Base interactions energy: -450.295
where: short stacking energy: -203.690
Base-Backbone interact. energy: -1.841
local terms energy: -240.823492
where:
bonds (distance) C4'-P energy: -50.578
bonds (distance) P-C4' energy: -44.036
flat angles C4'-P-C4' energy: -67.439
flat angles P-C4'-P energy: -43.361
tors. eta vs tors. theta energy: -35.410
Dist. restrs. and SS energy: 4.346 (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: 1
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -1177.615537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.615537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.951020 (E_RNA)
where:
Base-Base interactions energy: -823.431
where: short stacking energy: -345.479
Base-Backbone interact. energy: 0.288
local terms energy: -354.808509
where:
bonds (distance) C4'-P energy: -61.800
bonds (distance) P-C4' energy: -65.434
flat angles C4'-P-C4' energy: -80.652
flat angles P-C4'-P energy: -43.268
tors. eta vs tors. theta energy: -103.655
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -1114.919716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.919716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.014051 (E_RNA)
where:
Base-Base interactions energy: -748.007
where: short stacking energy: -337.385
Base-Backbone interact. energy: -0.575
local terms energy: -367.431859
where:
bonds (distance) C4'-P energy: -58.899
bonds (distance) P-C4' energy: -74.217
flat angles C4'-P-C4' energy: -73.848
flat angles P-C4'-P energy: -58.982
tors. eta vs tors. theta energy: -101.486
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: 8
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -1081.392792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.392792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.970859 (E_RNA)
where:
Base-Base interactions energy: -743.284
where: short stacking energy: -332.139
Base-Backbone interact. energy: -1.435
local terms energy: -337.251862
where:
bonds (distance) C4'-P energy: -67.278
bonds (distance) P-C4' energy: -60.384
flat angles C4'-P-C4' energy: -73.978
flat angles P-C4'-P energy: -44.269
tors. eta vs tors. theta energy: -91.343
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -978.474206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.474206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.055491 (E_RNA)
where:
Base-Base interactions energy: -669.142
where: short stacking energy: -293.250
Base-Backbone interact. energy: -0.222
local terms energy: -311.711196
where:
bonds (distance) C4'-P energy: -61.112
bonds (distance) P-C4' energy: -57.232
flat angles C4'-P-C4' energy: -69.888
flat angles P-C4'-P energy: -51.248
tors. eta vs tors. theta energy: -72.232
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.021 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -944.303876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.303876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.753778 (E_RNA)
where:
Base-Base interactions energy: -634.239
where: short stacking energy: -271.100
Base-Backbone interact. energy: 1.894
local terms energy: -312.409563
where:
bonds (distance) C4'-P energy: -55.946
bonds (distance) P-C4' energy: -61.080
flat angles C4'-P-C4' energy: -60.923
flat angles P-C4'-P energy: -53.648
tors. eta vs tors. theta energy: -80.811
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -861.638886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.638886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.739892 (E_RNA)
where:
Base-Base interactions energy: -597.815
where: short stacking energy: -264.681
Base-Backbone interact. energy: -1.857
local terms energy: -264.714455
where:
bonds (distance) C4'-P energy: -53.103
bonds (distance) P-C4' energy: -51.455
flat angles C4'-P-C4' energy: -67.629
flat angles P-C4'-P energy: -38.573
tors. eta vs tors. theta energy: -53.955
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.646 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -852.421259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.421259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.113433 (E_RNA)
where:
Base-Base interactions energy: -567.737
where: short stacking energy: -248.175
Base-Backbone interact. energy: 0.880
local terms energy: -286.256658
where:
bonds (distance) C4'-P energy: -55.969
bonds (distance) P-C4' energy: -57.650
flat angles C4'-P-C4' energy: -64.675
flat angles P-C4'-P energy: -38.726
tors. eta vs tors. theta energy: -69.236
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -845.691152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.691152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.839924 (E_RNA)
where:
Base-Base interactions energy: -569.933
where: short stacking energy: -242.583
Base-Backbone interact. energy: -3.012
local terms energy: -272.894847
where:
bonds (distance) C4'-P energy: -57.910
bonds (distance) P-C4' energy: -56.225
flat angles C4'-P-C4' energy: -49.807
flat angles P-C4'-P energy: -43.594
tors. eta vs tors. theta energy: -65.359
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -740.961050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.961050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.606544 (E_RNA)
where:
Base-Base interactions energy: -486.558
where: short stacking energy: -215.811
Base-Backbone interact. energy: -1.666
local terms energy: -257.382504
where:
bonds (distance) C4'-P energy: -59.330
bonds (distance) P-C4' energy: -54.137
flat angles C4'-P-C4' energy: -47.815
flat angles P-C4'-P energy: -44.516
tors. eta vs tors. theta energy: -51.585
Dist. restrs. and SS energy: 4.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -667.450215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.450215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.953813 (E_RNA)
where:
Base-Base interactions energy: -454.340
where: short stacking energy: -198.362
Base-Backbone interact. energy: 0.675
local terms energy: -219.288515
where:
bonds (distance) C4'-P energy: -51.316
bonds (distance) P-C4' energy: -56.999
flat angles C4'-P-C4' energy: -58.451
flat angles P-C4'-P energy: -16.558
tors. eta vs tors. theta energy: -35.965
Dist. restrs. and SS energy: 5.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -1198.659734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.659734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.977947 (E_RNA)
where:
Base-Base interactions energy: -834.689
where: short stacking energy: -357.615
Base-Backbone interact. energy: 0.573
local terms energy: -364.861922
where:
bonds (distance) C4'-P energy: -63.860
bonds (distance) P-C4' energy: -65.803
flat angles C4'-P-C4' energy: -74.400
flat angles P-C4'-P energy: -55.078
tors. eta vs tors. theta energy: -105.721
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -1112.929083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.929083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.226535 (E_RNA)
where:
Base-Base interactions energy: -756.661
where: short stacking energy: -337.548
Base-Backbone interact. energy: -0.592
local terms energy: -355.973240
where:
bonds (distance) C4'-P energy: -66.063
bonds (distance) P-C4' energy: -67.047
flat angles C4'-P-C4' energy: -77.196
flat angles P-C4'-P energy: -49.324
tors. eta vs tors. theta energy: -96.343
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -1101.105481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.105481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.464628 (E_RNA)
where:
Base-Base interactions energy: -744.512
where: short stacking energy: -337.288
Base-Backbone interact. energy: 1.237
local terms energy: -358.189872
where:
bonds (distance) C4'-P energy: -66.656
bonds (distance) P-C4' energy: -64.857
flat angles C4'-P-C4' energy: -77.972
flat angles P-C4'-P energy: -49.245
tors. eta vs tors. theta energy: -99.459
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -1004.406027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.406027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.713563 (E_RNA)
where:
Base-Base interactions energy: -680.701
where: short stacking energy: -297.088
Base-Backbone interact. energy: -1.420
local terms energy: -322.592481
where:
bonds (distance) C4'-P energy: -66.526
bonds (distance) P-C4' energy: -71.901
flat angles C4'-P-C4' energy: -64.577
flat angles P-C4'-P energy: -48.478
tors. eta vs tors. theta energy: -71.110
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -985.003874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.003874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.359791 (E_RNA)
where:
Base-Base interactions energy: -668.876
where: short stacking energy: -263.675
Base-Backbone interact. energy: -1.108
local terms energy: -315.375668
where:
bonds (distance) C4'-P energy: -64.328
bonds (distance) P-C4' energy: -65.151
flat angles C4'-P-C4' energy: -67.903
flat angles P-C4'-P energy: -45.706
tors. eta vs tors. theta energy: -72.287
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -878.205114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.205114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.807153 (E_RNA)
where:
Base-Base interactions energy: -581.548
where: short stacking energy: -251.870
Base-Backbone interact. energy: -3.136
local terms energy: -294.765473
where:
bonds (distance) C4'-P energy: -66.082
bonds (distance) P-C4' energy: -62.783
flat angles C4'-P-C4' energy: -57.814
flat angles P-C4'-P energy: -36.973
tors. eta vs tors. theta energy: -71.113
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -844.624650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.624650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.245295 (E_RNA)
where:
Base-Base interactions energy: -566.810
where: short stacking energy: -249.296
Base-Backbone interact. energy: -0.741
local terms energy: -277.694394
where:
bonds (distance) C4'-P energy: -49.990
bonds (distance) P-C4' energy: -49.488
flat angles C4'-P-C4' energy: -72.987
flat angles P-C4'-P energy: -44.525
tors. eta vs tors. theta energy: -60.704
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -855.981634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.981634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.407464 (E_RNA)
where:
Base-Base interactions energy: -564.443
where: short stacking energy: -244.786
Base-Backbone interact. energy: 0.455
local terms energy: -293.105949
where:
bonds (distance) C4'-P energy: -58.229
bonds (distance) P-C4' energy: -70.996
flat angles C4'-P-C4' energy: -63.281
flat angles P-C4'-P energy: -42.043
tors. eta vs tors. theta energy: -58.556
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -764.227819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.227819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.913298 (E_RNA)
where:
Base-Base interactions energy: -509.476
where: short stacking energy: -212.447
Base-Backbone interact. energy: 0.191
local terms energy: -255.629009
where:
bonds (distance) C4'-P energy: -61.332
bonds (distance) P-C4' energy: -53.327
flat angles C4'-P-C4' energy: -55.783
flat angles P-C4'-P energy: -32.553
tors. eta vs tors. theta energy: -52.634
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -686.835299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.835299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.526270 (E_RNA)
where:
Base-Base interactions energy: -473.058
where: short stacking energy: -201.141
Base-Backbone interact. energy: 1.739
local terms energy: -220.207271
where:
bonds (distance) C4'-P energy: -40.762
bonds (distance) P-C4' energy: -57.092
flat angles C4'-P-C4' energy: -46.163
flat angles P-C4'-P energy: -35.338
tors. eta vs tors. theta energy: -40.853
Dist. restrs. and SS energy: 4.691 (S_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: 85
Temperature: 0.900000
Total energy: -1197.105565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.105565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.237485 (E_RNA)
where:
Base-Base interactions energy: -847.317
where: short stacking energy: -360.466
Base-Backbone interact. energy: 0.982
local terms energy: -350.902741
where:
bonds (distance) C4'-P energy: -60.309
bonds (distance) P-C4' energy: -61.915
flat angles C4'-P-C4' energy: -79.867
flat angles P-C4'-P energy: -50.735
tors. eta vs tors. theta energy: -98.077
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -1090.332695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.332695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.772109 (E_RNA)
where:
Base-Base interactions energy: -740.568
where: short stacking energy: -337.580
Base-Backbone interact. energy: -0.305
local terms energy: -349.898859
where:
bonds (distance) C4'-P energy: -56.489
bonds (distance) P-C4' energy: -67.839
flat angles C4'-P-C4' energy: -77.423
flat angles P-C4'-P energy: -55.825
tors. eta vs tors. theta energy: -92.324
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -1088.875085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.875085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.224222 (E_RNA)
where:
Base-Base interactions energy: -740.573
where: short stacking energy: -332.898
Base-Backbone interact. energy: 0.259
local terms energy: -348.910678
where:
bonds (distance) C4'-P energy: -73.534
bonds (distance) P-C4' energy: -65.354
flat angles C4'-P-C4' energy: -63.231
flat angles P-C4'-P energy: -54.291
tors. eta vs tors. theta energy: -92.500
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -1002.396900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.396900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.053347 (E_RNA)
where:
Base-Base interactions energy: -670.727
where: short stacking energy: -297.442
Base-Backbone interact. energy: -1.019
local terms energy: -332.225804
where:
bonds (distance) C4'-P energy: -58.835
bonds (distance) P-C4' energy: -63.644
flat angles C4'-P-C4' energy: -76.060
flat angles P-C4'-P energy: -54.857
tors. eta vs tors. theta energy: -78.830
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -992.495200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.495200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.953157 (E_RNA)
where:
Base-Base interactions energy: -676.715
where: short stacking energy: -292.987
Base-Backbone interact. energy: 1.149
local terms energy: -317.387120
where:
bonds (distance) C4'-P energy: -61.539
bonds (distance) P-C4' energy: -62.946
flat angles C4'-P-C4' energy: -76.980
flat angles P-C4'-P energy: -43.855
tors. eta vs tors. theta energy: -72.067
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -897.095701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.095701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.231977 (E_RNA)
where:
Base-Base interactions energy: -616.315
where: short stacking energy: -288.234
Base-Backbone interact. energy: -1.180
local terms energy: -280.750484
where:
bonds (distance) C4'-P energy: -52.274
bonds (distance) P-C4' energy: -61.124
flat angles C4'-P-C4' energy: -63.337
flat angles P-C4'-P energy: -36.067
tors. eta vs tors. theta energy: -67.950
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -826.845516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.845516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.134707 (E_RNA)
where:
Base-Base interactions energy: -553.021
where: short stacking energy: -235.309
Base-Backbone interact. energy: -0.914
local terms energy: -273.199407
where:
bonds (distance) C4'-P energy: -59.479
bonds (distance) P-C4' energy: -57.109
flat angles C4'-P-C4' energy: -64.536
flat angles P-C4'-P energy: -43.515
tors. eta vs tors. theta energy: -48.560
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -813.904703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.904703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.633112 (E_RNA)
where:
Base-Base interactions energy: -520.186
where: short stacking energy: -230.551
Base-Backbone interact. energy: -0.089
local terms energy: -294.358500
where:
bonds (distance) C4'-P energy: -59.535
bonds (distance) P-C4' energy: -66.114
flat angles C4'-P-C4' energy: -68.387
flat angles P-C4'-P energy: -41.331
tors. eta vs tors. theta energy: -58.990
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -724.064421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.064421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.840793 (E_RNA)
where:
Base-Base interactions energy: -488.854
where: short stacking energy: -218.475
Base-Backbone interact. energy: 0.213
local terms energy: -237.199614
where:
bonds (distance) C4'-P energy: -42.162
bonds (distance) P-C4' energy: -55.724
flat angles C4'-P-C4' energy: -57.955
flat angles P-C4'-P energy: -36.893
tors. eta vs tors. theta energy: -44.465
Dist. restrs. and SS energy: 1.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -677.533834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.533834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.005258 (E_RNA)
where:
Base-Base interactions energy: -452.325
where: short stacking energy: -184.791
Base-Backbone interact. energy: 7.070
local terms energy: -235.750114
where:
bonds (distance) C4'-P energy: -59.168
bonds (distance) P-C4' energy: -43.374
flat angles C4'-P-C4' energy: -63.964
flat angles P-C4'-P energy: -37.780
tors. eta vs tors. theta energy: -31.464
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: 1, replica: 1
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -1182.028146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.028146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.185640 (E_RNA)
where:
Base-Base interactions energy: -808.609
where: short stacking energy: -349.637
Base-Backbone interact. energy: -2.202
local terms energy: -371.373742
where:
bonds (distance) C4'-P energy: -71.010
bonds (distance) P-C4' energy: -64.284
flat angles C4'-P-C4' energy: -78.864
flat angles P-C4'-P energy: -56.228
tors. eta vs tors. theta energy: -100.987
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -1111.132187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.132187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.369277 (E_RNA)
where:
Base-Base interactions energy: -764.104
where: short stacking energy: -340.123
Base-Backbone interact. energy: -1.082
local terms energy: -346.183448
where:
bonds (distance) C4'-P energy: -57.622
bonds (distance) P-C4' energy: -75.794
flat angles C4'-P-C4' energy: -69.124
flat angles P-C4'-P energy: -54.653
tors. eta vs tors. theta energy: -88.991
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -1095.990632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.990632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.381060 (E_RNA)
where:
Base-Base interactions energy: -760.074
where: short stacking energy: -335.056
Base-Backbone interact. energy: 1.144
local terms energy: -337.731316
where:
bonds (distance) C4'-P energy: -59.663
bonds (distance) P-C4' energy: -69.425
flat angles C4'-P-C4' energy: -76.010
flat angles P-C4'-P energy: -45.238
tors. eta vs tors. theta energy: -87.395
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -988.483608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.483608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.837644 (E_RNA)
where:
Base-Base interactions energy: -665.487
where: short stacking energy: -288.457
Base-Backbone interact. energy: -0.485
local terms energy: -322.865367
where:
bonds (distance) C4'-P energy: -64.604
bonds (distance) P-C4' energy: -65.934
flat angles C4'-P-C4' energy: -73.094
flat angles P-C4'-P energy: -51.972
tors. eta vs tors. theta energy: -67.262
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -976.235349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.235349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.373450 (E_RNA)
where:
Base-Base interactions energy: -681.179
where: short stacking energy: -275.056
Base-Backbone interact. energy: -0.564
local terms energy: -294.859279
where:
bonds (distance) C4'-P energy: -53.355
bonds (distance) P-C4' energy: -62.250
flat angles C4'-P-C4' energy: -66.803
flat angles P-C4'-P energy: -43.921
tors. eta vs tors. theta energy: -68.531
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -901.854673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.854673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.339773 (E_RNA)
where:
Base-Base interactions energy: -603.658
where: short stacking energy: -272.142
Base-Backbone interact. energy: 1.919
local terms energy: -300.717747
where:
bonds (distance) C4'-P energy: -54.489
bonds (distance) P-C4' energy: -69.873
flat angles C4'-P-C4' energy: -66.305
flat angles P-C4'-P energy: -43.417
tors. eta vs tors. theta energy: -66.633
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -847.113426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.113426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.915651 (E_RNA)
where:
Base-Base interactions energy: -583.120
where: short stacking energy: -260.603
Base-Backbone interact. energy: -1.511
local terms energy: -263.706770
where:
bonds (distance) C4'-P energy: -57.641
bonds (distance) P-C4' energy: -51.445
flat angles C4'-P-C4' energy: -65.151
flat angles P-C4'-P energy: -32.335
tors. eta vs tors. theta energy: -57.135
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -807.161875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.161875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.807474 (E_RNA)
where:
Base-Base interactions energy: -546.156
where: short stacking energy: -225.314
Base-Backbone interact. energy: 0.185
local terms energy: -262.837278
where:
bonds (distance) C4'-P energy: -60.010
bonds (distance) P-C4' energy: -53.636
flat angles C4'-P-C4' energy: -58.038
flat angles P-C4'-P energy: -33.358
tors. eta vs tors. theta energy: -57.795
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: 9
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -763.157453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.157453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.398283 (E_RNA)
where:
Base-Base interactions energy: -510.416
where: short stacking energy: -217.760
Base-Backbone interact. energy: -0.057
local terms energy: -255.925194
where:
bonds (distance) C4'-P energy: -53.906
bonds (distance) P-C4' energy: -59.026
flat angles C4'-P-C4' energy: -65.614
flat angles P-C4'-P energy: -38.608
tors. eta vs tors. theta energy: -38.771
Dist. restrs. and SS energy: 3.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -670.518129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.518129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.289463 (E_RNA)
where:
Base-Base interactions energy: -460.639
where: short stacking energy: -179.907
Base-Backbone interact. energy: 1.210
local terms energy: -212.860663
where:
bonds (distance) C4'-P energy: -45.757
bonds (distance) P-C4' energy: -62.517
flat angles C4'-P-C4' energy: -47.140
flat angles P-C4'-P energy: -33.477
tors. eta vs tors. theta energy: -23.969
Dist. restrs. and SS energy: 1.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -1188.507669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.507669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.957804 (E_RNA)
where:
Base-Base interactions energy: -834.799
where: short stacking energy: -360.841
Base-Backbone interact. energy: -0.660
local terms energy: -353.499337
where:
bonds (distance) C4'-P energy: -62.294
bonds (distance) P-C4' energy: -58.517
flat angles C4'-P-C4' energy: -78.630
flat angles P-C4'-P energy: -45.336
tors. eta vs tors. theta energy: -108.721
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -1121.255486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.255486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.561971 (E_RNA)
where:
Base-Base interactions energy: -779.218
where: short stacking energy: -333.572
Base-Backbone interact. energy: -0.822
local terms energy: -342.747393
where:
bonds (distance) C4'-P energy: -61.737
bonds (distance) P-C4' energy: -71.513
flat angles C4'-P-C4' energy: -63.246
flat angles P-C4'-P energy: -54.252
tors. eta vs tors. theta energy: -91.998
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -1108.347853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.347853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.268920 (E_RNA)
where:
Base-Base interactions energy: -754.689
where: short stacking energy: -336.311
Base-Backbone interact. energy: 0.902
local terms energy: -355.481526
where:
bonds (distance) C4'-P energy: -63.379
bonds (distance) P-C4' energy: -72.020
flat angles C4'-P-C4' energy: -70.459
flat angles P-C4'-P energy: -53.111
tors. eta vs tors. theta energy: -96.512
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -999.533418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.533418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.944371 (E_RNA)
where:
Base-Base interactions energy: -680.687
where: short stacking energy: -299.785
Base-Backbone interact. energy: 2.289
local terms energy: -321.545916
where:
bonds (distance) C4'-P energy: -57.736
bonds (distance) P-C4' energy: -65.002
flat angles C4'-P-C4' energy: -68.961
flat angles P-C4'-P energy: -48.354
tors. eta vs tors. theta energy: -81.493
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -977.309805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.309805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.080893 (E_RNA)
where:
Base-Base interactions energy: -670.463
where: short stacking energy: -290.061
Base-Backbone interact. energy: -2.028
local terms energy: -305.892241
where:
bonds (distance) C4'-P energy: -60.252
bonds (distance) P-C4' energy: -63.042
flat angles C4'-P-C4' energy: -63.115
flat angles P-C4'-P energy: -46.019
tors. eta vs tors. theta energy: -73.465
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -872.488213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.488213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.672474 (E_RNA)
where:
Base-Base interactions energy: -571.933
where: short stacking energy: -247.694
Base-Backbone interact. energy: -0.717
local terms energy: -301.022983
where:
bonds (distance) C4'-P energy: -57.068
bonds (distance) P-C4' energy: -63.627
flat angles C4'-P-C4' energy: -72.731
flat angles P-C4'-P energy: -46.206
tors. eta vs tors. theta energy: -61.390
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -835.336313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.336313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.969062 (E_RNA)
where:
Base-Base interactions energy: -546.273
where: short stacking energy: -235.481
Base-Backbone interact. energy: -2.105
local terms energy: -287.590654
where:
bonds (distance) C4'-P energy: -62.405
bonds (distance) P-C4' energy: -64.668
flat angles C4'-P-C4' energy: -59.967
flat angles P-C4'-P energy: -37.913
tors. eta vs tors. theta energy: -62.638
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -824.184363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.184363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.960423 (E_RNA)
where:
Base-Base interactions energy: -541.459
where: short stacking energy: -242.972
Base-Backbone interact. energy: 1.169
local terms energy: -284.671055
where:
bonds (distance) C4'-P energy: -59.752
bonds (distance) P-C4' energy: -59.285
flat angles C4'-P-C4' energy: -55.742
flat angles P-C4'-P energy: -45.154
tors. eta vs tors. theta energy: -64.738
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -763.240156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.240156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.383116 (E_RNA)
where:
Base-Base interactions energy: -531.555
where: short stacking energy: -208.055
Base-Backbone interact. energy: -1.411
local terms energy: -242.416694
where:
bonds (distance) C4'-P energy: -57.160
bonds (distance) P-C4' energy: -53.369
flat angles C4'-P-C4' energy: -54.105
flat angles P-C4'-P energy: -33.280
tors. eta vs tors. theta energy: -44.502
Dist. restrs. and SS energy: 12.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -692.712620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.712620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.819009 (E_RNA)
where:
Base-Base interactions energy: -461.014
where: short stacking energy: -193.785
Base-Backbone interact. energy: -2.190
local terms energy: -231.615091
where:
bonds (distance) C4'-P energy: -45.203
bonds (distance) P-C4' energy: -64.608
flat angles C4'-P-C4' energy: -58.783
flat angles P-C4'-P energy: -29.284
tors. eta vs tors. theta energy: -33.737
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: 1, replica: 1
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -1184.754713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.754713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.992235 (E_RNA)
where:
Base-Base interactions energy: -815.195
where: short stacking energy: -361.288
Base-Backbone interact. energy: -0.067
local terms energy: -369.729848
where:
bonds (distance) C4'-P energy: -61.473
bonds (distance) P-C4' energy: -67.793
flat angles C4'-P-C4' energy: -76.586
flat angles P-C4'-P energy: -59.186
tors. eta vs tors. theta energy: -104.692
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -1093.321416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.321416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.782662 (E_RNA)
where:
Base-Base interactions energy: -735.989
where: short stacking energy: -322.367
Base-Backbone interact. energy: -0.755
local terms energy: -357.038694
where:
bonds (distance) C4'-P energy: -65.419
bonds (distance) P-C4' energy: -70.757
flat angles C4'-P-C4' energy: -82.974
flat angles P-C4'-P energy: -48.916
tors. eta vs tors. theta energy: -88.973
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -1109.479969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.479969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.709416 (E_RNA)
where:
Base-Base interactions energy: -771.287
where: short stacking energy: -351.119
Base-Backbone interact. energy: -0.275
local terms energy: -338.147486
where:
bonds (distance) C4'-P energy: -61.035
bonds (distance) P-C4' energy: -64.203
flat angles C4'-P-C4' energy: -72.215
flat angles P-C4'-P energy: -42.678
tors. eta vs tors. theta energy: -98.017
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -1008.537411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.537411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.944815 (E_RNA)
where:
Base-Base interactions energy: -675.747
where: short stacking energy: -304.112
Base-Backbone interact. energy: -1.050
local terms energy: -332.147222
where:
bonds (distance) C4'-P energy: -55.517
bonds (distance) P-C4' energy: -61.326
flat angles C4'-P-C4' energy: -72.868
flat angles P-C4'-P energy: -53.046
tors. eta vs tors. theta energy: -89.390
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -921.129763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.129763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.623226 (E_RNA)
where:
Base-Base interactions energy: -619.062
where: short stacking energy: -263.033
Base-Backbone interact. energy: 2.883
local terms energy: -307.231466
where:
bonds (distance) C4'-P energy: -53.161
bonds (distance) P-C4' energy: -66.367
flat angles C4'-P-C4' energy: -68.757
flat angles P-C4'-P energy: -49.980
tors. eta vs tors. theta energy: -68.967
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -856.964930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.964930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.350154 (E_RNA)
where:
Base-Base interactions energy: -595.998
where: short stacking energy: -255.893
Base-Backbone interact. energy: -0.138
local terms energy: -261.214560
where:
bonds (distance) C4'-P energy: -52.470
bonds (distance) P-C4' energy: -44.747
flat angles C4'-P-C4' energy: -63.907
flat angles P-C4'-P energy: -38.228
tors. eta vs tors. theta energy: -61.861
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -832.292135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.292135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.727562 (E_RNA)
where:
Base-Base interactions energy: -556.111
where: short stacking energy: -243.871
Base-Backbone interact. energy: -1.502
local terms energy: -275.114353
where:
bonds (distance) C4'-P energy: -51.163
bonds (distance) P-C4' energy: -55.349
flat angles C4'-P-C4' energy: -64.153
flat angles P-C4'-P energy: -50.350
tors. eta vs tors. theta energy: -54.099
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -797.633691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.633691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.267720 (E_RNA)
where:
Base-Base interactions energy: -550.252
where: short stacking energy: -234.599
Base-Backbone interact. energy: 1.114
local terms energy: -249.128991
where:
bonds (distance) C4'-P energy: -46.327
bonds (distance) P-C4' energy: -49.929
flat angles C4'-P-C4' energy: -61.504
flat angles P-C4'-P energy: -44.803
tors. eta vs tors. theta energy: -46.565
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -711.285645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.285645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.439681 (E_RNA)
where:
Base-Base interactions energy: -466.015
where: short stacking energy: -181.137
Base-Backbone interact. energy: 0.658
local terms energy: -248.082851
where:
bonds (distance) C4'-P energy: -56.216
bonds (distance) P-C4' energy: -60.040
flat angles C4'-P-C4' energy: -54.786
flat angles P-C4'-P energy: -40.972
tors. eta vs tors. theta energy: -36.069
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: 10, replica: 9
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -703.362274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.362274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.649014 (E_RNA)
where:
Base-Base interactions energy: -463.018
where: short stacking energy: -202.562
Base-Backbone interact. energy: 3.948
local terms energy: -246.579181
where:
bonds (distance) C4'-P energy: -53.307
bonds (distance) P-C4' energy: -58.026
flat angles C4'-P-C4' energy: -50.239
flat angles P-C4'-P energy: -38.425
tors. eta vs tors. theta energy: -46.582
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: 1, replica: 1
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -1195.823138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.823138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.060680 (E_RNA)
where:
Base-Base interactions energy: -805.677
where: short stacking energy: -369.550
Base-Backbone interact. energy: -0.267
local terms energy: -390.117112
where:
bonds (distance) C4'-P energy: -68.723
bonds (distance) P-C4' energy: -68.712
flat angles C4'-P-C4' energy: -83.859
flat angles P-C4'-P energy: -56.668
tors. eta vs tors. theta energy: -112.155
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -1137.825373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.825373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.247773 (E_RNA)
where:
Base-Base interactions energy: -775.366
where: short stacking energy: -349.818
Base-Backbone interact. energy: 0.803
local terms energy: -363.684791
where:
bonds (distance) C4'-P energy: -70.414
bonds (distance) P-C4' energy: -67.834
flat angles C4'-P-C4' energy: -72.813
flat angles P-C4'-P energy: -48.324
tors. eta vs tors. theta energy: -104.300
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -1099.107448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.107448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.559019 (E_RNA)
where:
Base-Base interactions energy: -764.569
where: short stacking energy: -353.701
Base-Backbone interact. energy: 0.045
local terms energy: -337.551639
where:
bonds (distance) C4'-P energy: -52.220
bonds (distance) P-C4' energy: -57.583
flat angles C4'-P-C4' energy: -76.970
flat angles P-C4'-P energy: -52.694
tors. eta vs tors. theta energy: -98.085
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.517 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -997.169606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.169606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.544342 (E_RNA)
where:
Base-Base interactions energy: -672.089
where: short stacking energy: -283.939
Base-Backbone interact. energy: 1.844
local terms energy: -327.299442
where:
bonds (distance) C4'-P energy: -68.498
bonds (distance) P-C4' energy: -62.427
flat angles C4'-P-C4' energy: -72.539
flat angles P-C4'-P energy: -52.884
tors. eta vs tors. theta energy: -70.952
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -946.254539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.254539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.824386 (E_RNA)
where:
Base-Base interactions energy: -649.381
where: short stacking energy: -272.989
Base-Backbone interact. energy: -1.642
local terms energy: -295.801706
where:
bonds (distance) C4'-P energy: -58.382
bonds (distance) P-C4' energy: -59.365
flat angles C4'-P-C4' energy: -59.435
flat angles P-C4'-P energy: -48.915
tors. eta vs tors. theta energy: -69.704
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -861.061380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.061380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.495730 (E_RNA)
where:
Base-Base interactions energy: -565.190
where: short stacking energy: -261.498
Base-Backbone interact. energy: -1.728
local terms energy: -294.578080
where:
bonds (distance) C4'-P energy: -49.393
bonds (distance) P-C4' energy: -63.053
flat angles C4'-P-C4' energy: -72.783
flat angles P-C4'-P energy: -44.771
tors. eta vs tors. theta energy: -64.578
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -835.453055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.453055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.537155 (E_RNA)
where:
Base-Base interactions energy: -548.926
where: short stacking energy: -232.924
Base-Backbone interact. energy: -2.284
local terms energy: -285.327434
where:
bonds (distance) C4'-P energy: -59.123
bonds (distance) P-C4' energy: -55.122
flat angles C4'-P-C4' energy: -70.812
flat angles P-C4'-P energy: -45.433
tors. eta vs tors. theta energy: -54.837
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -810.744469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.744469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.530592 (E_RNA)
where:
Base-Base interactions energy: -540.638
where: short stacking energy: -254.816
Base-Backbone interact. energy: -0.094
local terms energy: -271.423808
where:
bonds (distance) C4'-P energy: -52.910
bonds (distance) P-C4' energy: -63.997
flat angles C4'-P-C4' energy: -60.353
flat angles P-C4'-P energy: -32.513
tors. eta vs tors. theta energy: -61.650
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -727.059046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.059046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.991822 (E_RNA)
where:
Base-Base interactions energy: -472.145
where: short stacking energy: -195.031
Base-Backbone interact. energy: 4.670
local terms energy: -264.142633
where:
bonds (distance) C4'-P energy: -58.201
bonds (distance) P-C4' energy: -61.033
flat angles C4'-P-C4' energy: -64.597
flat angles P-C4'-P energy: -46.631
tors. eta vs tors. theta energy: -33.681
Dist. restrs. and SS energy: 3.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -696.851600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.851600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.115750 (E_RNA)
where:
Base-Base interactions energy: -471.328
where: short stacking energy: -193.710
Base-Backbone interact. energy: 0.394
local terms energy: -228.181636
where:
bonds (distance) C4'-P energy: -53.216
bonds (distance) P-C4' energy: -54.786
flat angles C4'-P-C4' energy: -51.948
flat angles P-C4'-P energy: -32.575
tors. eta vs tors. theta energy: -35.655
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: 1, replica: 1
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -1166.886334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.886334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.021659 (E_RNA)
where:
Base-Base interactions energy: -812.057
where: short stacking energy: -362.751
Base-Backbone interact. energy: -0.698
local terms energy: -354.266384
where:
bonds (distance) C4'-P energy: -67.004
bonds (distance) P-C4' energy: -68.099
flat angles C4'-P-C4' energy: -68.785
flat angles P-C4'-P energy: -43.068
tors. eta vs tors. theta energy: -107.310
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -1136.308638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.308638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.575770 (E_RNA)
where:
Base-Base interactions energy: -777.991
where: short stacking energy: -349.550
Base-Backbone interact. energy: -1.310
local terms energy: -357.275570
where:
bonds (distance) C4'-P energy: -59.900
bonds (distance) P-C4' energy: -63.291
flat angles C4'-P-C4' energy: -79.768
flat angles P-C4'-P energy: -53.586
tors. eta vs tors. theta energy: -100.731
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -1108.901870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.901870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.087249 (E_RNA)
where:
Base-Base interactions energy: -770.275
where: short stacking energy: -337.579
Base-Backbone interact. energy: -0.687
local terms energy: -338.124840
where:
bonds (distance) C4'-P energy: -70.854
bonds (distance) P-C4' energy: -58.070
flat angles C4'-P-C4' energy: -71.430
flat angles P-C4'-P energy: -49.037
tors. eta vs tors. theta energy: -88.733
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -986.756057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.756057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.295422 (E_RNA)
where:
Base-Base interactions energy: -670.943
where: short stacking energy: -292.072
Base-Backbone interact. energy: -0.849
local terms energy: -315.503406
where:
bonds (distance) C4'-P energy: -56.905
bonds (distance) P-C4' energy: -68.006
flat angles C4'-P-C4' energy: -66.090
flat angles P-C4'-P energy: -50.326
tors. eta vs tors. theta energy: -74.177
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -919.999320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.999320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.450253 (E_RNA)
where:
Base-Base interactions energy: -612.031
where: short stacking energy: -276.114
Base-Backbone interact. energy: 0.255
local terms energy: -308.674007
where:
bonds (distance) C4'-P energy: -71.522
bonds (distance) P-C4' energy: -48.587
flat angles C4'-P-C4' energy: -74.426
flat angles P-C4'-P energy: -39.594
tors. eta vs tors. theta energy: -74.546
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -928.850524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.850524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.109374 (E_RNA)
where:
Base-Base interactions energy: -648.264
where: short stacking energy: -280.358
Base-Backbone interact. energy: -0.633
local terms energy: -280.212378
where:
bonds (distance) C4'-P energy: -52.225
bonds (distance) P-C4' energy: -50.345
flat angles C4'-P-C4' energy: -68.920
flat angles P-C4'-P energy: -37.524
tors. eta vs tors. theta energy: -71.199
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -847.579048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.579048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.797905 (E_RNA)
where:
Base-Base interactions energy: -554.876
where: short stacking energy: -242.810
Base-Backbone interact. energy: 0.309
local terms energy: -293.231018
where:
bonds (distance) C4'-P energy: -54.664
bonds (distance) P-C4' energy: -61.352
flat angles C4'-P-C4' energy: -63.200
flat angles P-C4'-P energy: -48.419
tors. eta vs tors. theta energy: -65.596
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -808.113492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.113492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.933701 (E_RNA)
where:
Base-Base interactions energy: -531.264
where: short stacking energy: -229.921
Base-Backbone interact. energy: 2.384
local terms energy: -280.053506
where:
bonds (distance) C4'-P energy: -53.488
bonds (distance) P-C4' energy: -65.214
flat angles C4'-P-C4' energy: -57.305
flat angles P-C4'-P energy: -48.430
tors. eta vs tors. theta energy: -55.617
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: 3
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -730.713267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.713267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.961765 (E_RNA)
where:
Base-Base interactions energy: -510.400
where: short stacking energy: -216.168
Base-Backbone interact. energy: 2.462
local terms energy: -227.024544
where:
bonds (distance) C4'-P energy: -46.148
bonds (distance) P-C4' energy: -50.363
flat angles C4'-P-C4' energy: -58.041
flat angles P-C4'-P energy: -30.370
tors. eta vs tors. theta energy: -42.102
Dist. restrs. and SS energy: 4.248 (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: 90
Temperature: 1.350000
Total energy: -703.016092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.016092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.478617 (E_RNA)
where:
Base-Base interactions energy: -488.198
where: short stacking energy: -217.415
Base-Backbone interact. energy: 1.765
local terms energy: -219.046392
where:
bonds (distance) C4'-P energy: -45.752
bonds (distance) P-C4' energy: -53.647
flat angles C4'-P-C4' energy: -54.564
flat angles P-C4'-P energy: -30.040
tors. eta vs tors. theta energy: -35.045
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: 1, replica: 1
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -1184.819734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.819734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.188790 (E_RNA)
where:
Base-Base interactions energy: -803.157
where: short stacking energy: -358.501
Base-Backbone interact. energy: -0.597
local terms energy: -381.434059
where:
bonds (distance) C4'-P energy: -65.532
bonds (distance) P-C4' energy: -76.492
flat angles C4'-P-C4' energy: -77.601
flat angles P-C4'-P energy: -58.749
tors. eta vs tors. theta energy: -103.060
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -1124.018983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.018983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.034029 (E_RNA)
where:
Base-Base interactions energy: -760.597
where: short stacking energy: -331.898
Base-Backbone interact. energy: 2.008
local terms energy: -366.444757
where:
bonds (distance) C4'-P energy: -63.997
bonds (distance) P-C4' energy: -65.133
flat angles C4'-P-C4' energy: -81.629
flat angles P-C4'-P energy: -54.016
tors. eta vs tors. theta energy: -101.670
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -1117.800714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.800714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.283498 (E_RNA)
where:
Base-Base interactions energy: -780.367
where: short stacking energy: -355.194
Base-Backbone interact. energy: 4.077
local terms energy: -341.993401
where:
bonds (distance) C4'-P energy: -59.009
bonds (distance) P-C4' energy: -57.652
flat angles C4'-P-C4' energy: -78.341
flat angles P-C4'-P energy: -48.620
tors. eta vs tors. theta energy: -98.372
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -938.846291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.846291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.974182 (E_RNA)
where:
Base-Base interactions energy: -620.744
where: short stacking energy: -273.462
Base-Backbone interact. energy: 0.028
local terms energy: -318.258261
where:
bonds (distance) C4'-P energy: -61.875
bonds (distance) P-C4' energy: -68.232
flat angles C4'-P-C4' energy: -74.467
flat angles P-C4'-P energy: -45.835
tors. eta vs tors. theta energy: -67.850
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -963.231399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.231399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.481716 (E_RNA)
where:
Base-Base interactions energy: -658.225
where: short stacking energy: -285.087
Base-Backbone interact. energy: 1.347
local terms energy: -306.604226
where:
bonds (distance) C4'-P energy: -60.423
bonds (distance) P-C4' energy: -70.673
flat angles C4'-P-C4' energy: -63.196
flat angles P-C4'-P energy: -42.739
tors. eta vs tors. theta energy: -69.573
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -903.204398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.204398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.048346 (E_RNA)
where:
Base-Base interactions energy: -609.946
where: short stacking energy: -265.593
Base-Backbone interact. energy: -0.637
local terms energy: -293.465071
where:
bonds (distance) C4'-P energy: -55.393
bonds (distance) P-C4' energy: -63.062
flat angles C4'-P-C4' energy: -60.530
flat angles P-C4'-P energy: -40.596
tors. eta vs tors. theta energy: -73.884
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -855.264156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.264156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.589814 (E_RNA)
where:
Base-Base interactions energy: -570.485
where: short stacking energy: -251.286
Base-Backbone interact. energy: -1.526
local terms energy: -283.579476
where:
bonds (distance) C4'-P energy: -56.253
bonds (distance) P-C4' energy: -70.234
flat angles C4'-P-C4' energy: -63.068
flat angles P-C4'-P energy: -36.672
tors. eta vs tors. theta energy: -57.352
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -842.973625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.973625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.449768 (E_RNA)
where:
Base-Base interactions energy: -555.639
where: short stacking energy: -252.091
Base-Backbone interact. energy: 1.436
local terms energy: -290.168898
where:
bonds (distance) C4'-P energy: -62.169
bonds (distance) P-C4' energy: -63.186
flat angles C4'-P-C4' energy: -52.496
flat angles P-C4'-P energy: -47.881
tors. eta vs tors. theta energy: -64.437
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -723.373964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.373964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.422365 (E_RNA)
where:
Base-Base interactions energy: -482.435
where: short stacking energy: -210.029
Base-Backbone interact. energy: 1.068
local terms energy: -246.055572
where:
bonds (distance) C4'-P energy: -52.014
bonds (distance) P-C4' energy: -56.673
flat angles C4'-P-C4' energy: -53.689
flat angles P-C4'-P energy: -39.187
tors. eta vs tors. theta energy: -44.493
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: 10, replica: 9
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -682.005544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.005544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.859350 (E_RNA)
where:
Base-Base interactions energy: -475.964
where: short stacking energy: -208.088
Base-Backbone interact. energy: 5.600
local terms energy: -214.495632
where:
bonds (distance) C4'-P energy: -42.790
bonds (distance) P-C4' energy: -58.253
flat angles C4'-P-C4' energy: -48.068
flat angles P-C4'-P energy: -26.768
tors. eta vs tors. theta energy: -38.617
Dist. restrs. and SS energy: 2.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -1190.003033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.003033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.298966 (E_RNA)
where:
Base-Base interactions energy: -823.794
where: short stacking energy: -355.977
Base-Backbone interact. energy: 4.171
local terms energy: -370.675967
where:
bonds (distance) C4'-P energy: -64.345
bonds (distance) P-C4' energy: -69.218
flat angles C4'-P-C4' energy: -75.180
flat angles P-C4'-P energy: -58.286
tors. eta vs tors. theta energy: -103.646
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -1140.810445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.810445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.385635 (E_RNA)
where:
Base-Base interactions energy: -775.839
where: short stacking energy: -339.191
Base-Backbone interact. energy: 0.826
local terms energy: -366.373004
where:
bonds (distance) C4'-P energy: -66.474
bonds (distance) P-C4' energy: -74.365
flat angles C4'-P-C4' energy: -74.785
flat angles P-C4'-P energy: -53.376
tors. eta vs tors. theta energy: -97.373
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -1102.819187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.819187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.545007 (E_RNA)
where:
Base-Base interactions energy: -756.313
where: short stacking energy: -324.954
Base-Backbone interact. energy: -1.134
local terms energy: -346.097587
where:
bonds (distance) C4'-P energy: -66.758
bonds (distance) P-C4' energy: -61.615
flat angles C4'-P-C4' energy: -76.883
flat angles P-C4'-P energy: -47.251
tors. eta vs tors. theta energy: -93.591
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -962.764506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.764506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.428099 (E_RNA)
where:
Base-Base interactions energy: -643.875
where: short stacking energy: -272.728
Base-Backbone interact. energy: -0.466
local terms energy: -319.086268
where:
bonds (distance) C4'-P energy: -61.215
bonds (distance) P-C4' energy: -61.317
flat angles C4'-P-C4' energy: -71.927
flat angles P-C4'-P energy: -48.430
tors. eta vs tors. theta energy: -76.198
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -958.689008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.689008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.376216 (E_RNA)
where:
Base-Base interactions energy: -649.141
where: short stacking energy: -270.295
Base-Backbone interact. energy: -1.113
local terms energy: -309.122435
where:
bonds (distance) C4'-P energy: -55.371
bonds (distance) P-C4' energy: -71.153
flat angles C4'-P-C4' energy: -70.280
flat angles P-C4'-P energy: -36.785
tors. eta vs tors. theta energy: -75.533
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -845.010999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.010999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.463379 (E_RNA)
where:
Base-Base interactions energy: -556.160
where: short stacking energy: -256.686
Base-Backbone interact. energy: 0.241
local terms energy: -289.544227
where:
bonds (distance) C4'-P energy: -67.208
bonds (distance) P-C4' energy: -47.972
flat angles C4'-P-C4' energy: -59.023
flat angles P-C4'-P energy: -45.228
tors. eta vs tors. theta energy: -70.114
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -847.370691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.370691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.445231 (E_RNA)
where:
Base-Base interactions energy: -567.733
where: short stacking energy: -263.579
Base-Backbone interact. energy: 0.224
local terms energy: -280.936631
where:
bonds (distance) C4'-P energy: -57.100
bonds (distance) P-C4' energy: -52.889
flat angles C4'-P-C4' energy: -63.431
flat angles P-C4'-P energy: -40.479
tors. eta vs tors. theta energy: -67.037
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -835.956539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.956539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.395120 (E_RNA)
where:
Base-Base interactions energy: -554.518
where: short stacking energy: -250.566
Base-Backbone interact. energy: -0.891
local terms energy: -280.985468
where:
bonds (distance) C4'-P energy: -46.842
bonds (distance) P-C4' energy: -62.636
flat angles C4'-P-C4' energy: -62.579
flat angles P-C4'-P energy: -48.752
tors. eta vs tors. theta energy: -60.176
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -728.758481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.758481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.606823 (E_RNA)
where:
Base-Base interactions energy: -485.081
where: short stacking energy: -207.786
Base-Backbone interact. energy: -0.017
local terms energy: -246.508538
where:
bonds (distance) C4'-P energy: -46.644
bonds (distance) P-C4' energy: -54.174
flat angles C4'-P-C4' energy: -54.716
flat angles P-C4'-P energy: -34.746
tors. eta vs tors. theta energy: -56.228
Dist. restrs. and SS energy: 2.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -722.321275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.321275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.848163 (E_RNA)
where:
Base-Base interactions energy: -496.272
where: short stacking energy: -177.985
Base-Backbone interact. energy: 0.237
local terms energy: -227.813237
where:
bonds (distance) C4'-P energy: -55.556
bonds (distance) P-C4' energy: -55.433
flat angles C4'-P-C4' energy: -48.885
flat angles P-C4'-P energy: -37.603
tors. eta vs tors. theta energy: -30.336
Dist. restrs. and SS energy: 1.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -1183.190223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.190223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.617352 (E_RNA)
where:
Base-Base interactions energy: -813.578
where: short stacking energy: -365.295
Base-Backbone interact. energy: -0.617
local terms energy: -369.422297
where:
bonds (distance) C4'-P energy: -69.396
bonds (distance) P-C4' energy: -69.129
flat angles C4'-P-C4' energy: -75.570
flat angles P-C4'-P energy: -47.766
tors. eta vs tors. theta energy: -107.562
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -1190.791772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.791772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.119293 (E_RNA)
where:
Base-Base interactions energy: -806.978
where: short stacking energy: -364.971
Base-Backbone interact. energy: 0.555
local terms energy: -385.932980
where:
bonds (distance) C4'-P energy: -70.146
bonds (distance) P-C4' energy: -72.461
flat angles C4'-P-C4' energy: -81.975
flat angles P-C4'-P energy: -52.003
tors. eta vs tors. theta energy: -109.348
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -1102.287000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.287000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.783224 (E_RNA)
where:
Base-Base interactions energy: -751.689
where: short stacking energy: -333.151
Base-Backbone interact. energy: -2.446
local terms energy: -348.648450
where:
bonds (distance) C4'-P energy: -74.704
bonds (distance) P-C4' energy: -51.745
flat angles C4'-P-C4' energy: -82.117
flat angles P-C4'-P energy: -54.420
tors. eta vs tors. theta energy: -85.663
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -1014.284427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.284427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.012022 (E_RNA)
where:
Base-Base interactions energy: -683.277
where: short stacking energy: -296.592
Base-Backbone interact. energy: -0.176
local terms energy: -331.558558
where:
bonds (distance) C4'-P energy: -66.892
bonds (distance) P-C4' energy: -61.407
flat angles C4'-P-C4' energy: -67.845
flat angles P-C4'-P energy: -54.259
tors. eta vs tors. theta energy: -81.157
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: 5
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -924.791047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.791047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.319582 (E_RNA)
where:
Base-Base interactions energy: -624.360
where: short stacking energy: -272.564
Base-Backbone interact. energy: -0.476
local terms energy: -302.288558
where:
bonds (distance) C4'-P energy: -51.488
bonds (distance) P-C4' energy: -67.282
flat angles C4'-P-C4' energy: -69.215
flat angles P-C4'-P energy: -49.070
tors. eta vs tors. theta energy: -65.234
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -875.234558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.234558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.744924 (E_RNA)
where:
Base-Base interactions energy: -565.952
where: short stacking energy: -264.744
Base-Backbone interact. energy: 0.509
local terms energy: -310.302162
where:
bonds (distance) C4'-P energy: -54.924
bonds (distance) P-C4' energy: -70.403
flat angles C4'-P-C4' energy: -74.225
flat angles P-C4'-P energy: -47.115
tors. eta vs tors. theta energy: -63.636
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -809.201003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.201003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.748100 (E_RNA)
where:
Base-Base interactions energy: -554.246
where: short stacking energy: -244.578
Base-Backbone interact. energy: -0.647
local terms energy: -254.855467
where:
bonds (distance) C4'-P energy: -39.124
bonds (distance) P-C4' energy: -58.911
flat angles C4'-P-C4' energy: -60.530
flat angles P-C4'-P energy: -40.111
tors. eta vs tors. theta energy: -56.180
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -834.445794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.445794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.214532 (E_RNA)
where:
Base-Base interactions energy: -552.040
where: short stacking energy: -218.656
Base-Backbone interact. energy: -3.198
local terms energy: -279.976295
where:
bonds (distance) C4'-P energy: -51.647
bonds (distance) P-C4' energy: -59.888
flat angles C4'-P-C4' energy: -65.834
flat angles P-C4'-P energy: -48.916
tors. eta vs tors. theta energy: -53.691
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -714.485455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.485455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.190383 (E_RNA)
where:
Base-Base interactions energy: -464.750
where: short stacking energy: -207.801
Base-Backbone interact. energy: 0.086
local terms energy: -254.526406
where:
bonds (distance) C4'-P energy: -58.738
bonds (distance) P-C4' energy: -47.565
flat angles C4'-P-C4' energy: -69.834
flat angles P-C4'-P energy: -37.990
tors. eta vs tors. theta energy: -40.400
Dist. restrs. and SS energy: 4.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -737.208144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.208144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.658170 (E_RNA)
where:
Base-Base interactions energy: -484.177
where: short stacking energy: -195.703
Base-Backbone interact. energy: 1.069
local terms energy: -254.550759
where:
bonds (distance) C4'-P energy: -57.977
bonds (distance) P-C4' energy: -66.887
flat angles C4'-P-C4' energy: -62.246
flat angles P-C4'-P energy: -34.493
tors. eta vs tors. theta energy: -32.947
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -1200.431515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.431515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.567283 (E_RNA)
where:
Base-Base interactions energy: -827.881
where: short stacking energy: -354.546
Base-Backbone interact. energy: -1.154
local terms energy: -371.532510
where:
bonds (distance) C4'-P energy: -68.067
bonds (distance) P-C4' energy: -74.399
flat angles C4'-P-C4' energy: -79.587
flat angles P-C4'-P energy: -45.764
tors. eta vs tors. theta energy: -103.714
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -1180.091924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.091924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.454268 (E_RNA)
where:
Base-Base interactions energy: -809.583
where: short stacking energy: -348.246
Base-Backbone interact. energy: -0.726
local terms energy: -370.145571
where:
bonds (distance) C4'-P energy: -70.383
bonds (distance) P-C4' energy: -70.853
flat angles C4'-P-C4' energy: -80.420
flat angles P-C4'-P energy: -52.478
tors. eta vs tors. theta energy: -96.012
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -1087.425310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.425310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.144164 (E_RNA)
where:
Base-Base interactions energy: -749.768
where: short stacking energy: -319.635
Base-Backbone interact. energy: -2.127
local terms energy: -336.248840
where:
bonds (distance) C4'-P energy: -61.198
bonds (distance) P-C4' energy: -68.277
flat angles C4'-P-C4' energy: -73.802
flat angles P-C4'-P energy: -47.463
tors. eta vs tors. theta energy: -85.509
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -988.368754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.368754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.050695 (E_RNA)
where:
Base-Base interactions energy: -658.411
where: short stacking energy: -275.626
Base-Backbone interact. energy: -1.837
local terms energy: -328.803304
where:
bonds (distance) C4'-P energy: -58.944
bonds (distance) P-C4' energy: -67.057
flat angles C4'-P-C4' energy: -76.193
flat angles P-C4'-P energy: -50.934
tors. eta vs tors. theta energy: -75.675
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -923.644069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.644069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.367411 (E_RNA)
where:
Base-Base interactions energy: -615.045
where: short stacking energy: -276.756
Base-Backbone interact. energy: 1.946
local terms energy: -311.268322
where:
bonds (distance) C4'-P energy: -52.826
bonds (distance) P-C4' energy: -66.145
flat angles C4'-P-C4' energy: -67.857
flat angles P-C4'-P energy: -48.825
tors. eta vs tors. theta energy: -75.616
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -864.185596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.185596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.020051 (E_RNA)
where:
Base-Base interactions energy: -562.732
where: short stacking energy: -250.478
Base-Backbone interact. energy: -1.391
local terms energy: -300.896999
where:
bonds (distance) C4'-P energy: -64.217
bonds (distance) P-C4' energy: -56.055
flat angles C4'-P-C4' energy: -68.345
flat angles P-C4'-P energy: -48.113
tors. eta vs tors. theta energy: -64.165
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -836.908022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.908022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.913264 (E_RNA)
where:
Base-Base interactions energy: -554.876
where: short stacking energy: -260.934
Base-Backbone interact. energy: 0.254
local terms energy: -283.291780
where:
bonds (distance) C4'-P energy: -66.485
bonds (distance) P-C4' energy: -59.385
flat angles C4'-P-C4' energy: -58.916
flat angles P-C4'-P energy: -31.087
tors. eta vs tors. theta energy: -67.419
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -829.858875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.858875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.839450 (E_RNA)
where:
Base-Base interactions energy: -557.542
where: short stacking energy: -241.667
Base-Backbone interact. energy: 1.864
local terms energy: -275.161835
where:
bonds (distance) C4'-P energy: -52.845
bonds (distance) P-C4' energy: -57.087
flat angles C4'-P-C4' energy: -63.534
flat angles P-C4'-P energy: -40.506
tors. eta vs tors. theta energy: -61.189
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -738.184151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.184151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.530658 (E_RNA)
where:
Base-Base interactions energy: -487.642
where: short stacking energy: -216.348
Base-Backbone interact. energy: -0.784
local terms energy: -253.104017
where:
bonds (distance) C4'-P energy: -60.392
bonds (distance) P-C4' energy: -60.132
flat angles C4'-P-C4' energy: -49.907
flat angles P-C4'-P energy: -39.970
tors. eta vs tors. theta energy: -42.704
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: 10, replica: 9
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -688.567256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.567256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.858028 (E_RNA)
where:
Base-Base interactions energy: -463.972
where: short stacking energy: -191.723
Base-Backbone interact. energy: 1.812
local terms energy: -228.697544
where:
bonds (distance) C4'-P energy: -46.149
bonds (distance) P-C4' energy: -62.798
flat angles C4'-P-C4' energy: -54.342
flat angles P-C4'-P energy: -25.790
tors. eta vs tors. theta energy: -39.619
Dist. restrs. and SS energy: 2.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -1200.340599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.340599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.697526 (E_RNA)
where:
Base-Base interactions energy: -834.080
where: short stacking energy: -368.914
Base-Backbone interact. energy: -1.580
local terms energy: -365.037468
where:
bonds (distance) C4'-P energy: -57.550
bonds (distance) P-C4' energy: -74.346
flat angles C4'-P-C4' energy: -74.320
flat angles P-C4'-P energy: -45.147
tors. eta vs tors. theta energy: -113.675
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -1187.934087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.934087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.435777 (E_RNA)
where:
Base-Base interactions energy: -819.189
where: short stacking energy: -359.599
Base-Backbone interact. energy: 0.413
local terms energy: -369.659592
where:
bonds (distance) C4'-P energy: -70.420
bonds (distance) P-C4' energy: -73.555
flat angles C4'-P-C4' energy: -71.118
flat angles P-C4'-P energy: -55.458
tors. eta vs tors. theta energy: -99.109
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -1098.104496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.104496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.315711 (E_RNA)
where:
Base-Base interactions energy: -765.574
where: short stacking energy: -323.239
Base-Backbone interact. energy: -2.187
local terms energy: -330.554671
where:
bonds (distance) C4'-P energy: -68.795
bonds (distance) P-C4' energy: -64.623
flat angles C4'-P-C4' energy: -63.548
flat angles P-C4'-P energy: -44.601
tors. eta vs tors. theta energy: -88.988
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -1018.702995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.702995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.284973 (E_RNA)
where:
Base-Base interactions energy: -704.275
where: short stacking energy: -285.183
Base-Backbone interact. energy: -2.107
local terms energy: -312.902856
where:
bonds (distance) C4'-P energy: -60.873
bonds (distance) P-C4' energy: -55.663
flat angles C4'-P-C4' energy: -69.378
flat angles P-C4'-P energy: -45.143
tors. eta vs tors. theta energy: -81.845
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -909.445011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.445011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.188990 (E_RNA)
where:
Base-Base interactions energy: -606.106
where: short stacking energy: -265.653
Base-Backbone interact. energy: 1.154
local terms energy: -305.237096
where:
bonds (distance) C4'-P energy: -61.382
bonds (distance) P-C4' energy: -59.379
flat angles C4'-P-C4' energy: -71.454
flat angles P-C4'-P energy: -39.796
tors. eta vs tors. theta energy: -73.226
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -867.776541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.776541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.613422 (E_RNA)
where:
Base-Base interactions energy: -558.771
where: short stacking energy: -260.643
Base-Backbone interact. energy: -1.224
local terms energy: -308.619004
where:
bonds (distance) C4'-P energy: -66.402
bonds (distance) P-C4' energy: -64.902
flat angles C4'-P-C4' energy: -71.407
flat angles P-C4'-P energy: -44.606
tors. eta vs tors. theta energy: -61.302
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -863.744365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.744365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.899630 (E_RNA)
where:
Base-Base interactions energy: -571.178
where: short stacking energy: -256.354
Base-Backbone interact. energy: -0.377
local terms energy: -293.344070
where:
bonds (distance) C4'-P energy: -69.048
bonds (distance) P-C4' energy: -67.561
flat angles C4'-P-C4' energy: -51.155
flat angles P-C4'-P energy: -48.522
tors. eta vs tors. theta energy: -57.058
Dist. restrs. and SS energy: 1.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -819.303332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.303332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.645821 (E_RNA)
where:
Base-Base interactions energy: -540.374
where: short stacking energy: -230.477
Base-Backbone interact. energy: 4.699
local terms energy: -283.970416
where:
bonds (distance) C4'-P energy: -61.803
bonds (distance) P-C4' energy: -62.465
flat angles C4'-P-C4' energy: -52.878
flat angles P-C4'-P energy: -47.192
tors. eta vs tors. theta energy: -59.633
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -707.566601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.566601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.231031 (E_RNA)
where:
Base-Base interactions energy: -474.123
where: short stacking energy: -199.437
Base-Backbone interact. energy: 7.839
local terms energy: -242.947284
where:
bonds (distance) C4'-P energy: -54.361
bonds (distance) P-C4' energy: -66.669
flat angles C4'-P-C4' energy: -56.001
flat angles P-C4'-P energy: -30.152
tors. eta vs tors. theta energy: -35.764
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: 10, replica: 9
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -654.257404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.257404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.844408 (E_RNA)
where:
Base-Base interactions energy: -425.000
where: short stacking energy: -181.730
Base-Backbone interact. energy: 0.295
local terms energy: -241.139336
where:
bonds (distance) C4'-P energy: -51.299
bonds (distance) P-C4' energy: -58.502
flat angles C4'-P-C4' energy: -64.257
flat angles P-C4'-P energy: -27.102
tors. eta vs tors. theta energy: -39.979
Dist. restrs. and SS energy: 11.587 (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: 1
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -1199.753211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.753211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.167164 (E_RNA)
where:
Base-Base interactions energy: -817.302
where: short stacking energy: -371.127
Base-Backbone interact. energy: -0.769
local terms energy: -382.095418
where:
bonds (distance) C4'-P energy: -71.653
bonds (distance) P-C4' energy: -76.485
flat angles C4'-P-C4' energy: -71.035
flat angles P-C4'-P energy: -53.038
tors. eta vs tors. theta energy: -109.885
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -1192.169255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.169255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.372330 (E_RNA)
where:
Base-Base interactions energy: -830.272
where: short stacking energy: -359.883
Base-Backbone interact. energy: 0.932
local terms energy: -363.031987
where:
bonds (distance) C4'-P energy: -68.180
bonds (distance) P-C4' energy: -69.387
flat angles C4'-P-C4' energy: -78.229
flat angles P-C4'-P energy: -49.370
tors. eta vs tors. theta energy: -97.866
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -1107.448211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.448211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.682363 (E_RNA)
where:
Base-Base interactions energy: -772.138
where: short stacking energy: -334.454
Base-Backbone interact. energy: 3.709
local terms energy: -341.252910
where:
bonds (distance) C4'-P energy: -56.126
bonds (distance) P-C4' energy: -60.686
flat angles C4'-P-C4' energy: -73.018
flat angles P-C4'-P energy: -58.362
tors. eta vs tors. theta energy: -93.061
Dist. restrs. and SS energy: 2.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -1004.013876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.013876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.247756 (E_RNA)
where:
Base-Base interactions energy: -674.229
where: short stacking energy: -304.758
Base-Backbone interact. energy: -1.587
local terms energy: -328.831399
where:
bonds (distance) C4'-P energy: -66.688
bonds (distance) P-C4' energy: -64.041
flat angles C4'-P-C4' energy: -69.198
flat angles P-C4'-P energy: -47.024
tors. eta vs tors. theta energy: -81.881
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -919.576188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.576188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.130360 (E_RNA)
where:
Base-Base interactions energy: -612.524
where: short stacking energy: -286.912
Base-Backbone interact. energy: -0.570
local terms energy: -307.036780
where:
bonds (distance) C4'-P energy: -54.275
bonds (distance) P-C4' energy: -60.119
flat angles C4'-P-C4' energy: -67.872
flat angles P-C4'-P energy: -44.424
tors. eta vs tors. theta energy: -80.347
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -891.868557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.868557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.310979 (E_RNA)
where:
Base-Base interactions energy: -610.127
where: short stacking energy: -262.256
Base-Backbone interact. energy: -0.184
local terms energy: -282.224325
where:
bonds (distance) C4'-P energy: -57.332
bonds (distance) P-C4' energy: -52.239
flat angles C4'-P-C4' energy: -63.485
flat angles P-C4'-P energy: -46.650
tors. eta vs tors. theta energy: -62.518
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -825.416418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.416418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.405765 (E_RNA)
where:
Base-Base interactions energy: -552.930
where: short stacking energy: -246.755
Base-Backbone interact. energy: -1.210
local terms energy: -272.265849
where:
bonds (distance) C4'-P energy: -57.656
bonds (distance) P-C4' energy: -57.453
flat angles C4'-P-C4' energy: -64.888
flat angles P-C4'-P energy: -34.615
tors. eta vs tors. theta energy: -57.654
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -810.212928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.212928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.882719 (E_RNA)
where:
Base-Base interactions energy: -546.169
where: short stacking energy: -250.966
Base-Backbone interact. energy: -0.686
local terms energy: -264.028310
where:
bonds (distance) C4'-P energy: -55.195
bonds (distance) P-C4' energy: -50.364
flat angles C4'-P-C4' energy: -66.373
flat angles P-C4'-P energy: -38.176
tors. eta vs tors. theta energy: -53.921
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -748.051434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.051434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.021010 (E_RNA)
where:
Base-Base interactions energy: -492.398
where: short stacking energy: -198.283
Base-Backbone interact. energy: 2.534
local terms energy: -263.234143
where:
bonds (distance) C4'-P energy: -66.406
bonds (distance) P-C4' energy: -53.407
flat angles C4'-P-C4' energy: -68.695
flat angles P-C4'-P energy: -37.787
tors. eta vs tors. theta energy: -36.938
Dist. restrs. and SS energy: 4.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -676.260817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.260817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.534577 (E_RNA)
where:
Base-Base interactions energy: -450.347
where: short stacking energy: -190.698
Base-Backbone interact. energy: -0.390
local terms energy: -227.797638
where:
bonds (distance) C4'-P energy: -68.785
bonds (distance) P-C4' energy: -45.575
flat angles C4'-P-C4' energy: -44.157
flat angles P-C4'-P energy: -28.952
tors. eta vs tors. theta energy: -40.330
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: 1, replica: 1
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -1217.538220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.538220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.828903 (E_RNA)
where:
Base-Base interactions energy: -836.268
where: short stacking energy: -366.018
Base-Backbone interact. energy: -1.446
local terms energy: -380.114646
where:
bonds (distance) C4'-P energy: -65.848
bonds (distance) P-C4' energy: -72.153
flat angles C4'-P-C4' energy: -74.717
flat angles P-C4'-P energy: -61.745
tors. eta vs tors. theta energy: -105.652
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -1188.298656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.298656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.728758 (E_RNA)
where:
Base-Base interactions energy: -833.368
where: short stacking energy: -359.752
Base-Backbone interact. energy: -0.285
local terms energy: -355.075004
where:
bonds (distance) C4'-P energy: -61.525
bonds (distance) P-C4' energy: -67.354
flat angles C4'-P-C4' energy: -77.366
flat angles P-C4'-P energy: -48.915
tors. eta vs tors. theta energy: -99.914
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -1129.715681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.715681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.995667 (E_RNA)
where:
Base-Base interactions energy: -777.762
where: short stacking energy: -339.897
Base-Backbone interact. energy: -1.712
local terms energy: -350.521701
where:
bonds (distance) C4'-P energy: -57.354
bonds (distance) P-C4' energy: -60.414
flat angles C4'-P-C4' energy: -81.031
flat angles P-C4'-P energy: -48.825
tors. eta vs tors. theta energy: -102.897
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -939.843364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.843364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.382004 (E_RNA)
where:
Base-Base interactions energy: -626.612
where: short stacking energy: -279.280
Base-Backbone interact. energy: -0.899
local terms energy: -312.871218
where:
bonds (distance) C4'-P energy: -59.941
bonds (distance) P-C4' energy: -55.231
flat angles C4'-P-C4' energy: -72.784
flat angles P-C4'-P energy: -55.561
tors. eta vs tors. theta energy: -69.355
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -942.425316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.425316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.816694 (E_RNA)
where:
Base-Base interactions energy: -654.080
where: short stacking energy: -282.865
Base-Backbone interact. energy: -0.614
local terms energy: -288.122928
where:
bonds (distance) C4'-P energy: -48.322
bonds (distance) P-C4' energy: -59.242
flat angles C4'-P-C4' energy: -66.829
flat angles P-C4'-P energy: -42.168
tors. eta vs tors. theta energy: -71.561
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -864.658229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.658229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.009221 (E_RNA)
where:
Base-Base interactions energy: -579.728
where: short stacking energy: -256.155
Base-Backbone interact. energy: -0.568
local terms energy: -284.713129
where:
bonds (distance) C4'-P energy: -57.458
bonds (distance) P-C4' energy: -62.003
flat angles C4'-P-C4' energy: -59.213
flat angles P-C4'-P energy: -38.338
tors. eta vs tors. theta energy: -67.701
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -863.666023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.666023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.248722 (E_RNA)
where:
Base-Base interactions energy: -602.033
where: short stacking energy: -252.730
Base-Backbone interact. energy: -0.882
local terms energy: -261.436812
where:
bonds (distance) C4'-P energy: -51.335
bonds (distance) P-C4' energy: -52.258
flat angles C4'-P-C4' energy: -62.816
flat angles P-C4'-P energy: -30.396
tors. eta vs tors. theta energy: -64.631
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -843.797414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.797414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.496561 (E_RNA)
where:
Base-Base interactions energy: -542.937
where: short stacking energy: -233.580
Base-Backbone interact. energy: 0.538
local terms energy: -302.096637
where:
bonds (distance) C4'-P energy: -66.326
bonds (distance) P-C4' energy: -70.645
flat angles C4'-P-C4' energy: -64.929
flat angles P-C4'-P energy: -48.077
tors. eta vs tors. theta energy: -52.120
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -715.719448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.719448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.560258 (E_RNA)
where:
Base-Base interactions energy: -478.963
where: short stacking energy: -197.248
Base-Backbone interact. energy: 0.089
local terms energy: -237.749333
where:
bonds (distance) C4'-P energy: -49.013
bonds (distance) P-C4' energy: -52.461
flat angles C4'-P-C4' energy: -60.996
flat angles P-C4'-P energy: -36.765
tors. eta vs tors. theta energy: -38.514
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -701.783882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.783882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.755742 (E_RNA)
where:
Base-Base interactions energy: -444.905
where: short stacking energy: -195.212
Base-Backbone interact. energy: -0.670
local terms energy: -264.181586
where:
bonds (distance) C4'-P energy: -54.334
bonds (distance) P-C4' energy: -58.919
flat angles C4'-P-C4' energy: -57.732
flat angles P-C4'-P energy: -40.947
tors. eta vs tors. theta energy: -52.249
Dist. restrs. and SS energy: 7.972 (S_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: 98
Temperature: 0.900000
Total energy: -1210.997575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.997575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.135485 (E_RNA)
where:
Base-Base interactions energy: -853.801
where: short stacking energy: -371.563
Base-Backbone interact. energy: 1.433
local terms energy: -358.767460
where:
bonds (distance) C4'-P energy: -62.513
bonds (distance) P-C4' energy: -64.339
flat angles C4'-P-C4' energy: -80.357
flat angles P-C4'-P energy: -47.331
tors. eta vs tors. theta energy: -104.228
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -1166.117973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.117973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.197580 (E_RNA)
where:
Base-Base interactions energy: -814.782
where: short stacking energy: -355.377
Base-Backbone interact. energy: -1.798
local terms energy: -349.618422
where:
bonds (distance) C4'-P energy: -65.084
bonds (distance) P-C4' energy: -64.815
flat angles C4'-P-C4' energy: -71.757
flat angles P-C4'-P energy: -46.333
tors. eta vs tors. theta energy: -101.630
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -1092.278329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.278329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.049774 (E_RNA)
where:
Base-Base interactions energy: -758.921
where: short stacking energy: -319.547
Base-Backbone interact. energy: -0.576
local terms energy: -334.732739
where:
bonds (distance) C4'-P energy: -60.853
bonds (distance) P-C4' energy: -72.104
flat angles C4'-P-C4' energy: -62.961
flat angles P-C4'-P energy: -45.217
tors. eta vs tors. theta energy: -93.599
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -927.858881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.858881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.506557 (E_RNA)
where:
Base-Base interactions energy: -611.373
where: short stacking energy: -299.281
Base-Backbone interact. energy: 0.318
local terms energy: -317.451677
where:
bonds (distance) C4'-P energy: -63.029
bonds (distance) P-C4' energy: -59.758
flat angles C4'-P-C4' energy: -62.999
flat angles P-C4'-P energy: -50.631
tors. eta vs tors. theta energy: -81.035
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -922.821014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.821014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.342975 (E_RNA)
where:
Base-Base interactions energy: -604.895
where: short stacking energy: -255.031
Base-Backbone interact. energy: -0.234
local terms energy: -318.214429
where:
bonds (distance) C4'-P energy: -61.291
bonds (distance) P-C4' energy: -66.747
flat angles C4'-P-C4' energy: -78.618
flat angles P-C4'-P energy: -42.156
tors. eta vs tors. theta energy: -69.401
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -869.984627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.984627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.297151 (E_RNA)
where:
Base-Base interactions energy: -584.082
where: short stacking energy: -266.168
Base-Backbone interact. energy: 0.199
local terms energy: -286.414340
where:
bonds (distance) C4'-P energy: -53.681
bonds (distance) P-C4' energy: -53.798
flat angles C4'-P-C4' energy: -64.377
flat angles P-C4'-P energy: -51.779
tors. eta vs tors. theta energy: -62.780
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -857.130524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.130524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.906505 (E_RNA)
where:
Base-Base interactions energy: -579.891
where: short stacking energy: -252.157
Base-Backbone interact. energy: -1.076
local terms energy: -276.939085
where:
bonds (distance) C4'-P energy: -39.647
bonds (distance) P-C4' energy: -64.290
flat angles C4'-P-C4' energy: -66.375
flat angles P-C4'-P energy: -46.058
tors. eta vs tors. theta energy: -60.569
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -812.872152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.872152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.614465 (E_RNA)
where:
Base-Base interactions energy: -543.025
where: short stacking energy: -245.611
Base-Backbone interact. energy: -2.094
local terms energy: -268.495945
where:
bonds (distance) C4'-P energy: -52.149
bonds (distance) P-C4' energy: -52.317
flat angles C4'-P-C4' energy: -60.780
flat angles P-C4'-P energy: -43.969
tors. eta vs tors. theta energy: -59.282
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -786.684089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.684089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.336604 (E_RNA)
where:
Base-Base interactions energy: -536.181
where: short stacking energy: -223.600
Base-Backbone interact. energy: -0.953
local terms energy: -252.203460
where:
bonds (distance) C4'-P energy: -54.364
bonds (distance) P-C4' energy: -65.228
flat angles C4'-P-C4' energy: -54.625
flat angles P-C4'-P energy: -32.159
tors. eta vs tors. theta energy: -45.827
Dist. restrs. and SS energy: 2.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -685.213924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.213924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.703697 (E_RNA)
where:
Base-Base interactions energy: -459.952
where: short stacking energy: -203.812
Base-Backbone interact. energy: -1.136
local terms energy: -229.171378
where:
bonds (distance) C4'-P energy: -28.314
bonds (distance) P-C4' energy: -64.975
flat angles C4'-P-C4' energy: -58.440
flat angles P-C4'-P energy: -35.591
tors. eta vs tors. theta energy: -41.851
Dist. restrs. and SS energy: 4.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -1205.609399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.609399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.811966 (E_RNA)
where:
Base-Base interactions energy: -840.666
where: short stacking energy: -369.016
Base-Backbone interact. energy: -0.376
local terms energy: -364.769517
where:
bonds (distance) C4'-P energy: -70.698
bonds (distance) P-C4' energy: -66.461
flat angles C4'-P-C4' energy: -80.251
flat angles P-C4'-P energy: -49.012
tors. eta vs tors. theta energy: -98.347
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -1175.634143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.634143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.054254 (E_RNA)
where:
Base-Base interactions energy: -819.414
where: short stacking energy: -357.463
Base-Backbone interact. energy: -1.183
local terms energy: -355.457754
where:
bonds (distance) C4'-P energy: -65.090
bonds (distance) P-C4' energy: -63.909
flat angles C4'-P-C4' energy: -75.601
flat angles P-C4'-P energy: -48.510
tors. eta vs tors. theta energy: -102.348
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -1114.442571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.442571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.786218 (E_RNA)
where:
Base-Base interactions energy: -772.738
where: short stacking energy: -321.103
Base-Backbone interact. energy: 0.387
local terms energy: -342.435064
where:
bonds (distance) C4'-P energy: -75.567
bonds (distance) P-C4' energy: -60.072
flat angles C4'-P-C4' energy: -74.517
flat angles P-C4'-P energy: -48.354
tors. eta vs tors. theta energy: -83.925
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -947.103654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.103654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.871816 (E_RNA)
where:
Base-Base interactions energy: -632.477
where: short stacking energy: -281.543
Base-Backbone interact. energy: -1.310
local terms energy: -314.801832
where:
bonds (distance) C4'-P energy: -59.483
bonds (distance) P-C4' energy: -65.430
flat angles C4'-P-C4' energy: -67.158
flat angles P-C4'-P energy: -54.576
tors. eta vs tors. theta energy: -68.154
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -891.904373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.904373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.623856 (E_RNA)
where:
Base-Base interactions energy: -602.523
where: short stacking energy: -291.550
Base-Backbone interact. energy: 2.734
local terms energy: -292.894554
where:
bonds (distance) C4'-P energy: -58.124
bonds (distance) P-C4' energy: -53.211
flat angles C4'-P-C4' energy: -61.752
flat angles P-C4'-P energy: -39.546
tors. eta vs tors. theta energy: -80.261
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -851.779239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.779239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.577090 (E_RNA)
where:
Base-Base interactions energy: -556.281
where: short stacking energy: -250.519
Base-Backbone interact. energy: -0.970
local terms energy: -295.326840
where:
bonds (distance) C4'-P energy: -48.413
bonds (distance) P-C4' energy: -67.227
flat angles C4'-P-C4' energy: -61.210
flat angles P-C4'-P energy: -50.336
tors. eta vs tors. theta energy: -68.140
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -844.884657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.884657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.755938 (E_RNA)
where:
Base-Base interactions energy: -583.221
where: short stacking energy: -251.298
Base-Backbone interact. energy: -1.290
local terms energy: -261.245477
where:
bonds (distance) C4'-P energy: -54.843
bonds (distance) P-C4' energy: -62.427
flat angles C4'-P-C4' energy: -50.814
flat angles P-C4'-P energy: -28.267
tors. eta vs tors. theta energy: -64.895
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -810.106651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.106651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.451728 (E_RNA)
where:
Base-Base interactions energy: -509.210
where: short stacking energy: -215.915
Base-Backbone interact. energy: -0.224
local terms energy: -301.017817
where:
bonds (distance) C4'-P energy: -57.608
bonds (distance) P-C4' energy: -57.746
flat angles C4'-P-C4' energy: -68.045
flat angles P-C4'-P energy: -53.835
tors. eta vs tors. theta energy: -63.784
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -772.992098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.992098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.093675 (E_RNA)
where:
Base-Base interactions energy: -513.271
where: short stacking energy: -231.006
Base-Backbone interact. energy: 0.530
local terms energy: -266.352125
where:
bonds (distance) C4'-P energy: -48.993
bonds (distance) P-C4' energy: -54.824
flat angles C4'-P-C4' energy: -55.452
flat angles P-C4'-P energy: -49.847
tors. eta vs tors. theta energy: -57.236
Dist. restrs. and SS energy: 6.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -693.446939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.446939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.526795 (E_RNA)
where:
Base-Base interactions energy: -466.845
where: short stacking energy: -213.730
Base-Backbone interact. energy: 0.349
local terms energy: -230.030981
where:
bonds (distance) C4'-P energy: -48.459
bonds (distance) P-C4' energy: -46.687
flat angles C4'-P-C4' energy: -59.270
flat angles P-C4'-P energy: -37.064
tors. eta vs tors. theta energy: -38.552
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: 1, replica: 1
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -1189.624289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.624289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.395891 (E_RNA)
where:
Base-Base interactions energy: -823.583
where: short stacking energy: -370.682
Base-Backbone interact. energy: -0.934
local terms energy: -365.878635
where:
bonds (distance) C4'-P energy: -63.972
bonds (distance) P-C4' energy: -70.705
flat angles C4'-P-C4' energy: -75.826
flat angles P-C4'-P energy: -53.326
tors. eta vs tors. theta energy: -102.048
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -1170.415053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.415053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.630295 (E_RNA)
where:
Base-Base interactions energy: -805.837
where: short stacking energy: -351.791
Base-Backbone interact. energy: -0.640
local terms energy: -364.153310
where:
bonds (distance) C4'-P energy: -68.559
bonds (distance) P-C4' energy: -68.925
flat angles C4'-P-C4' energy: -71.249
flat angles P-C4'-P energy: -50.581
tors. eta vs tors. theta energy: -104.839
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -1119.784436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.784436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.657820 (E_RNA)
where:
Base-Base interactions energy: -783.846
where: short stacking energy: -318.307
Base-Backbone interact. energy: -1.122
local terms energy: -336.046679
where:
bonds (distance) C4'-P energy: -67.044
bonds (distance) P-C4' energy: -62.636
flat angles C4'-P-C4' energy: -68.120
flat angles P-C4'-P energy: -52.480
tors. eta vs tors. theta energy: -85.767
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -920.786262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.786262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.072011 (E_RNA)
where:
Base-Base interactions energy: -613.085
where: short stacking energy: -278.474
Base-Backbone interact. energy: -0.714
local terms energy: -307.654051
where:
bonds (distance) C4'-P energy: -63.974
bonds (distance) P-C4' energy: -55.790
flat angles C4'-P-C4' energy: -66.181
flat angles P-C4'-P energy: -48.514
tors. eta vs tors. theta energy: -73.194
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -891.411810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.411810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.955593 (E_RNA)
where:
Base-Base interactions energy: -586.305
where: short stacking energy: -285.918
Base-Backbone interact. energy: 2.965
local terms energy: -308.615154
where:
bonds (distance) C4'-P energy: -66.798
bonds (distance) P-C4' energy: -60.195
flat angles C4'-P-C4' energy: -72.504
flat angles P-C4'-P energy: -41.175
tors. eta vs tors. theta energy: -67.943
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -898.625391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.625391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.782623 (E_RNA)
where:
Base-Base interactions energy: -600.058
where: short stacking energy: -265.201
Base-Backbone interact. energy: 0.766
local terms energy: -299.489694
where:
bonds (distance) C4'-P energy: -59.922
bonds (distance) P-C4' energy: -52.758
flat angles C4'-P-C4' energy: -73.692
flat angles P-C4'-P energy: -43.065
tors. eta vs tors. theta energy: -70.053
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -833.402118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.402118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.042919 (E_RNA)
where:
Base-Base interactions energy: -541.996
where: short stacking energy: -248.173
Base-Backbone interact. energy: 1.673
local terms energy: -293.720210
where:
bonds (distance) C4'-P energy: -61.564
bonds (distance) P-C4' energy: -65.306
flat angles C4'-P-C4' energy: -58.854
flat angles P-C4'-P energy: -46.034
tors. eta vs tors. theta energy: -61.962
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -834.015027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.015027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.565887 (E_RNA)
where:
Base-Base interactions energy: -555.642
where: short stacking energy: -245.704
Base-Backbone interact. energy: -0.205
local terms energy: -278.718397
where:
bonds (distance) C4'-P energy: -49.963
bonds (distance) P-C4' energy: -64.758
flat angles C4'-P-C4' energy: -63.834
flat angles P-C4'-P energy: -45.511
tors. eta vs tors. theta energy: -54.653
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -788.948720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.948720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.532071 (E_RNA)
where:
Base-Base interactions energy: -520.990
where: short stacking energy: -220.493
Base-Backbone interact. energy: 0.744
local terms energy: -269.285631
where:
bonds (distance) C4'-P energy: -56.054
bonds (distance) P-C4' energy: -57.714
flat angles C4'-P-C4' energy: -59.719
flat angles P-C4'-P energy: -43.400
tors. eta vs tors. theta energy: -52.398
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -727.404957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.404957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.861685 (E_RNA)
where:
Base-Base interactions energy: -486.169
where: short stacking energy: -199.600
Base-Backbone interact. energy: -0.632
local terms energy: -243.060508
where:
bonds (distance) C4'-P energy: -56.236
bonds (distance) P-C4' energy: -54.598
flat angles C4'-P-C4' energy: -45.666
flat angles P-C4'-P energy: -45.681
tors. eta vs tors. theta energy: -40.880
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: 1, replica: 1
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -1187.506051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.506051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.048144 (E_RNA)
where:
Base-Base interactions energy: -828.076
where: short stacking energy: -344.228
Base-Backbone interact. energy: -1.730
local terms energy: -358.242122
where:
bonds (distance) C4'-P energy: -64.946
bonds (distance) P-C4' energy: -67.574
flat angles C4'-P-C4' energy: -73.238
flat angles P-C4'-P energy: -51.496
tors. eta vs tors. theta energy: -100.988
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -1166.465860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.465860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.871238 (E_RNA)
where:
Base-Base interactions energy: -811.037
where: short stacking energy: -348.867
Base-Backbone interact. energy: -0.536
local terms energy: -355.298919
where:
bonds (distance) C4'-P energy: -60.015
bonds (distance) P-C4' energy: -64.955
flat angles C4'-P-C4' energy: -76.970
flat angles P-C4'-P energy: -50.488
tors. eta vs tors. theta energy: -102.871
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -1123.126282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.126282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.507958 (E_RNA)
where:
Base-Base interactions energy: -786.952
where: short stacking energy: -335.387
Base-Backbone interact. energy: -0.392
local terms energy: -336.164232
where:
bonds (distance) C4'-P energy: -58.210
bonds (distance) P-C4' energy: -69.161
flat angles C4'-P-C4' energy: -65.933
flat angles P-C4'-P energy: -45.681
tors. eta vs tors. theta energy: -97.180
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -951.374260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.374260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.723418 (E_RNA)
where:
Base-Base interactions energy: -634.854
where: short stacking energy: -285.776
Base-Backbone interact. energy: -1.342
local terms energy: -315.527171
where:
bonds (distance) C4'-P energy: -55.821
bonds (distance) P-C4' energy: -65.187
flat angles C4'-P-C4' energy: -69.181
flat angles P-C4'-P energy: -48.213
tors. eta vs tors. theta energy: -77.125
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -902.345138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.345138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.843503 (E_RNA)
where:
Base-Base interactions energy: -582.985
where: short stacking energy: -267.546
Base-Backbone interact. energy: -1.141
local terms energy: -318.717259
where:
bonds (distance) C4'-P energy: -62.898
bonds (distance) P-C4' energy: -69.203
flat angles C4'-P-C4' energy: -71.016
flat angles P-C4'-P energy: -48.205
tors. eta vs tors. theta energy: -67.395
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -867.816362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.816362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.249657 (E_RNA)
where:
Base-Base interactions energy: -579.092
where: short stacking energy: -256.778
Base-Backbone interact. energy: -2.484
local terms energy: -286.673911
where:
bonds (distance) C4'-P energy: -47.072
bonds (distance) P-C4' energy: -63.339
flat angles C4'-P-C4' energy: -67.446
flat angles P-C4'-P energy: -44.737
tors. eta vs tors. theta energy: -64.080
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -840.822107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.822107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.244342 (E_RNA)
where:
Base-Base interactions energy: -562.862
where: short stacking energy: -241.095
Base-Backbone interact. energy: -0.858
local terms energy: -277.523645
where:
bonds (distance) C4'-P energy: -53.040
bonds (distance) P-C4' energy: -57.128
flat angles C4'-P-C4' energy: -60.747
flat angles P-C4'-P energy: -41.914
tors. eta vs tors. theta energy: -64.695
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -829.732672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.732672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.575440 (E_RNA)
where:
Base-Base interactions energy: -564.597
where: short stacking energy: -241.020
Base-Backbone interact. energy: 3.097
local terms energy: -269.074841
where:
bonds (distance) C4'-P energy: -61.020
bonds (distance) P-C4' energy: -48.301
flat angles C4'-P-C4' energy: -70.502
flat angles P-C4'-P energy: -30.390
tors. eta vs tors. theta energy: -58.862
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -795.509428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.509428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.362620 (E_RNA)
where:
Base-Base interactions energy: -529.505
where: short stacking energy: -224.002
Base-Backbone interact. energy: -1.686
local terms energy: -265.171808
where:
bonds (distance) C4'-P energy: -57.780
bonds (distance) P-C4' energy: -57.470
flat angles C4'-P-C4' energy: -53.300
flat angles P-C4'-P energy: -38.113
tors. eta vs tors. theta energy: -58.509
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -704.955494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.955494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.561238 (E_RNA)
where:
Base-Base interactions energy: -471.174
where: short stacking energy: -196.272
Base-Backbone interact. energy: -0.791
local terms energy: -235.596326
where:
bonds (distance) C4'-P energy: -58.154
bonds (distance) P-C4' energy: -56.032
flat angles C4'-P-C4' energy: -49.685
flat angles P-C4'-P energy: -31.155
tors. eta vs tors. theta energy: -40.569
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: 1
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -1203.177079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.177079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.082889 (E_RNA)
where:
Base-Base interactions energy: -838.114
where: short stacking energy: -349.407
Base-Backbone interact. energy: -1.068
local terms energy: -364.901128
where:
bonds (distance) C4'-P energy: -66.965
bonds (distance) P-C4' energy: -69.023
flat angles C4'-P-C4' energy: -80.441
flat angles P-C4'-P energy: -53.261
tors. eta vs tors. theta energy: -95.211
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: 2, replica: 8
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -1164.378890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.378890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.709165 (E_RNA)
where:
Base-Base interactions energy: -806.072
where: short stacking energy: -343.776
Base-Backbone interact. energy: -2.209
local terms energy: -356.427939
where:
bonds (distance) C4'-P energy: -62.359
bonds (distance) P-C4' energy: -63.126
flat angles C4'-P-C4' energy: -69.846
flat angles P-C4'-P energy: -57.809
tors. eta vs tors. theta energy: -103.287
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -1139.562625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.562625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.952018 (E_RNA)
where:
Base-Base interactions energy: -794.146
where: short stacking energy: -328.694
Base-Backbone interact. energy: -1.541
local terms energy: -344.264625
where:
bonds (distance) C4'-P energy: -62.963
bonds (distance) P-C4' energy: -69.868
flat angles C4'-P-C4' energy: -68.562
flat angles P-C4'-P energy: -49.250
tors. eta vs tors. theta energy: -93.622
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -951.129164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.129164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.561652 (E_RNA)
where:
Base-Base interactions energy: -626.358
where: short stacking energy: -277.062
Base-Backbone interact. energy: -2.049
local terms energy: -323.155066
where:
bonds (distance) C4'-P energy: -62.404
bonds (distance) P-C4' energy: -68.686
flat angles C4'-P-C4' energy: -71.218
flat angles P-C4'-P energy: -44.110
tors. eta vs tors. theta energy: -76.737
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -866.475276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.475276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.738196 (E_RNA)
where:
Base-Base interactions energy: -570.743
where: short stacking energy: -264.192
Base-Backbone interact. energy: -0.772
local terms energy: -295.365363
where:
bonds (distance) C4'-P energy: -63.036
bonds (distance) P-C4' energy: -76.016
flat angles C4'-P-C4' energy: -66.353
flat angles P-C4'-P energy: -35.361
tors. eta vs tors. theta energy: -54.600
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -871.070648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.070648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.278354 (E_RNA)
where:
Base-Base interactions energy: -573.947
where: short stacking energy: -258.964
Base-Backbone interact. energy: -0.104
local terms energy: -297.227678
where:
bonds (distance) C4'-P energy: -68.114
bonds (distance) P-C4' energy: -64.035
flat angles C4'-P-C4' energy: -64.848
flat angles P-C4'-P energy: -36.219
tors. eta vs tors. theta energy: -64.012
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -822.067824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.067824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.149367 (E_RNA)
where:
Base-Base interactions energy: -565.548
where: short stacking energy: -253.268
Base-Backbone interact. energy: 1.519
local terms energy: -259.119966
where:
bonds (distance) C4'-P energy: -50.905
bonds (distance) P-C4' energy: -45.784
flat angles C4'-P-C4' energy: -65.056
flat angles P-C4'-P energy: -41.867
tors. eta vs tors. theta energy: -55.508
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -799.022825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.022825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.546039 (E_RNA)
where:
Base-Base interactions energy: -541.391
where: short stacking energy: -236.750
Base-Backbone interact. energy: -0.490
local terms energy: -257.664231
where:
bonds (distance) C4'-P energy: -47.797
bonds (distance) P-C4' energy: -55.899
flat angles C4'-P-C4' energy: -64.687
flat angles P-C4'-P energy: -33.856
tors. eta vs tors. theta energy: -55.425
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -781.647322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.647322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.534757 (E_RNA)
where:
Base-Base interactions energy: -530.912
where: short stacking energy: -230.738
Base-Backbone interact. energy: -1.446
local terms energy: -250.176442
where:
bonds (distance) C4'-P energy: -47.450
bonds (distance) P-C4' energy: -57.296
flat angles C4'-P-C4' energy: -61.602
flat angles P-C4'-P energy: -43.459
tors. eta vs tors. theta energy: -40.370
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: 10, replica: 3
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -693.499445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.499445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.283370 (E_RNA)
where:
Base-Base interactions energy: -478.404
where: short stacking energy: -198.553
Base-Backbone interact. energy: -0.579
local terms energy: -216.300165
where:
bonds (distance) C4'-P energy: -45.960
bonds (distance) P-C4' energy: -44.768
flat angles C4'-P-C4' energy: -49.762
flat angles P-C4'-P energy: -40.678
tors. eta vs tors. theta energy: -35.132
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: 1
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -1207.624154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.624154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.082116 (E_RNA)
where:
Base-Base interactions energy: -841.596
where: short stacking energy: -351.535
Base-Backbone interact. energy: -1.143
local terms energy: -365.342862
where:
bonds (distance) C4'-P energy: -56.345
bonds (distance) P-C4' energy: -68.585
flat angles C4'-P-C4' energy: -78.323
flat angles P-C4'-P energy: -64.370
tors. eta vs tors. theta energy: -97.719
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -1174.440078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.440078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.301935 (E_RNA)
where:
Base-Base interactions energy: -808.813
where: short stacking energy: -357.591
Base-Backbone interact. energy: -1.047
local terms energy: -365.441395
where:
bonds (distance) C4'-P energy: -59.252
bonds (distance) P-C4' energy: -73.582
flat angles C4'-P-C4' energy: -73.424
flat angles P-C4'-P energy: -59.335
tors. eta vs tors. theta energy: -99.849
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -1101.059912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.059912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.472664 (E_RNA)
where:
Base-Base interactions energy: -768.294
where: short stacking energy: -325.746
Base-Backbone interact. energy: -0.768
local terms energy: -332.409940
where:
bonds (distance) C4'-P energy: -65.752
bonds (distance) P-C4' energy: -64.828
flat angles C4'-P-C4' energy: -65.853
flat angles P-C4'-P energy: -50.077
tors. eta vs tors. theta energy: -85.899
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -990.802554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.802554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.577643 (E_RNA)
where:
Base-Base interactions energy: -677.441
where: short stacking energy: -300.982
Base-Backbone interact. energy: -1.615
local terms energy: -312.521932
where:
bonds (distance) C4'-P energy: -52.638
bonds (distance) P-C4' energy: -67.679
flat angles C4'-P-C4' energy: -75.777
flat angles P-C4'-P energy: -37.646
tors. eta vs tors. theta energy: -78.782
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -904.865462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.865462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.474642 (E_RNA)
where:
Base-Base interactions energy: -593.277
where: short stacking energy: -278.053
Base-Backbone interact. energy: 1.516
local terms energy: -313.712909
where:
bonds (distance) C4'-P energy: -64.485
bonds (distance) P-C4' energy: -62.445
flat angles C4'-P-C4' energy: -65.533
flat angles P-C4'-P energy: -47.193
tors. eta vs tors. theta energy: -74.057
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -870.216499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.216499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.779852 (E_RNA)
where:
Base-Base interactions energy: -583.625
where: short stacking energy: -269.256
Base-Backbone interact. energy: 0.106
local terms energy: -287.260551
where:
bonds (distance) C4'-P energy: -55.239
bonds (distance) P-C4' energy: -55.766
flat angles C4'-P-C4' energy: -67.282
flat angles P-C4'-P energy: -38.814
tors. eta vs tors. theta energy: -70.160
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -841.580455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.580455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.324617 (E_RNA)
where:
Base-Base interactions energy: -578.542
where: short stacking energy: -238.235
Base-Backbone interact. energy: 2.519
local terms energy: -266.302483
where:
bonds (distance) C4'-P energy: -45.050
bonds (distance) P-C4' energy: -59.806
flat angles C4'-P-C4' energy: -71.553
flat angles P-C4'-P energy: -38.753
tors. eta vs tors. theta energy: -51.140
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -810.219069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.219069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.636830 (E_RNA)
where:
Base-Base interactions energy: -547.564
where: short stacking energy: -233.284
Base-Backbone interact. energy: -2.107
local terms energy: -260.965819
where:
bonds (distance) C4'-P energy: -47.203
bonds (distance) P-C4' energy: -57.998
flat angles C4'-P-C4' energy: -56.366
flat angles P-C4'-P energy: -43.674
tors. eta vs tors. theta energy: -55.725
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -775.529776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.529776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.993473 (E_RNA)
where:
Base-Base interactions energy: -514.699
where: short stacking energy: -203.027
Base-Backbone interact. energy: 1.264
local terms energy: -262.559101
where:
bonds (distance) C4'-P energy: -59.177
bonds (distance) P-C4' energy: -66.025
flat angles C4'-P-C4' energy: -67.685
flat angles P-C4'-P energy: -31.635
tors. eta vs tors. theta energy: -38.037
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -684.256700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.256700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.909645 (E_RNA)
where:
Base-Base interactions energy: -452.793
where: short stacking energy: -189.539
Base-Backbone interact. energy: -1.380
local terms energy: -232.737331
where:
bonds (distance) C4'-P energy: -48.485
bonds (distance) P-C4' energy: -64.024
flat angles C4'-P-C4' energy: -62.075
flat angles P-C4'-P energy: -28.356
tors. eta vs tors. theta energy: -29.797
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: 1, replica: 1
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -1225.300009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.300009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.495438 (E_RNA)
where:
Base-Base interactions energy: -857.572
where: short stacking energy: -361.699
Base-Backbone interact. energy: 0.548
local terms energy: -368.470807
where:
bonds (distance) C4'-P energy: -60.808
bonds (distance) P-C4' energy: -68.438
flat angles C4'-P-C4' energy: -79.782
flat angles P-C4'-P energy: -52.042
tors. eta vs tors. theta energy: -107.400
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -1172.689358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.689358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.912669 (E_RNA)
where:
Base-Base interactions energy: -804.490
where: short stacking energy: -365.906
Base-Backbone interact. energy: -2.055
local terms energy: -366.368150
where:
bonds (distance) C4'-P energy: -57.715
bonds (distance) P-C4' energy: -63.906
flat angles C4'-P-C4' energy: -81.613
flat angles P-C4'-P energy: -58.413
tors. eta vs tors. theta energy: -104.721
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -1133.718481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.718481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.082784 (E_RNA)
where:
Base-Base interactions energy: -797.461
where: short stacking energy: -340.084
Base-Backbone interact. energy: -2.126
local terms energy: -334.495450
where:
bonds (distance) C4'-P energy: -57.741
bonds (distance) P-C4' energy: -56.096
flat angles C4'-P-C4' energy: -69.465
flat angles P-C4'-P energy: -57.148
tors. eta vs tors. theta energy: -94.045
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -965.727578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.727578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.126993 (E_RNA)
where:
Base-Base interactions energy: -669.976
where: short stacking energy: -268.749
Base-Backbone interact. energy: -1.603
local terms energy: -295.210830
where:
bonds (distance) C4'-P energy: -51.339
bonds (distance) P-C4' energy: -65.186
flat angles C4'-P-C4' energy: -61.081
flat angles P-C4'-P energy: -44.299
tors. eta vs tors. theta energy: -73.305
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -902.743453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.743453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.418119 (E_RNA)
where:
Base-Base interactions energy: -587.353
where: short stacking energy: -278.309
Base-Backbone interact. energy: -0.801
local terms energy: -315.264137
where:
bonds (distance) C4'-P energy: -55.902
bonds (distance) P-C4' energy: -66.384
flat angles C4'-P-C4' energy: -73.514
flat angles P-C4'-P energy: -49.863
tors. eta vs tors. theta energy: -69.601
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -848.283546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.283546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.732478 (E_RNA)
where:
Base-Base interactions energy: -561.839
where: short stacking energy: -253.645
Base-Backbone interact. energy: 0.339
local terms energy: -287.231616
where:
bonds (distance) C4'-P energy: -51.226
bonds (distance) P-C4' energy: -63.426
flat angles C4'-P-C4' energy: -55.385
flat angles P-C4'-P energy: -40.938
tors. eta vs tors. theta energy: -76.256
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -881.096543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.096543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.801970 (E_RNA)
where:
Base-Base interactions energy: -593.645
where: short stacking energy: -253.442
Base-Backbone interact. energy: 3.491
local terms energy: -291.647677
where:
bonds (distance) C4'-P energy: -62.066
bonds (distance) P-C4' energy: -56.062
flat angles C4'-P-C4' energy: -71.200
flat angles P-C4'-P energy: -45.102
tors. eta vs tors. theta energy: -57.218
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -829.030163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.030163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.931358 (E_RNA)
where:
Base-Base interactions energy: -557.176
where: short stacking energy: -221.954
Base-Backbone interact. energy: -1.542
local terms energy: -271.213126
where:
bonds (distance) C4'-P energy: -58.261
bonds (distance) P-C4' energy: -43.517
flat angles C4'-P-C4' energy: -62.799
flat angles P-C4'-P energy: -44.464
tors. eta vs tors. theta energy: -62.172
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -784.682124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.682124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.104230 (E_RNA)
where:
Base-Base interactions energy: -520.852
where: short stacking energy: -228.938
Base-Backbone interact. energy: 1.207
local terms energy: -266.459535
where:
bonds (distance) C4'-P energy: -58.263
bonds (distance) P-C4' energy: -60.051
flat angles C4'-P-C4' energy: -61.383
flat angles P-C4'-P energy: -35.940
tors. eta vs tors. theta energy: -50.823
Dist. restrs. and SS energy: 1.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -680.924995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.924995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.355901 (E_RNA)
where:
Base-Base interactions energy: -463.348
where: short stacking energy: -190.558
Base-Backbone interact. energy: -0.576
local terms energy: -220.431897
where:
bonds (distance) C4'-P energy: -42.153
bonds (distance) P-C4' energy: -56.468
flat angles C4'-P-C4' energy: -55.757
flat angles P-C4'-P energy: -28.302
tors. eta vs tors. theta energy: -37.752
Dist. restrs. and SS energy: 3.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -1197.011793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.011793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.293289 (E_RNA)
where:
Base-Base interactions energy: -839.291
where: short stacking energy: -352.060
Base-Backbone interact. energy: -1.220
local terms energy: -356.782456
where:
bonds (distance) C4'-P energy: -68.784
bonds (distance) P-C4' energy: -67.677
flat angles C4'-P-C4' energy: -80.044
flat angles P-C4'-P energy: -45.839
tors. eta vs tors. theta energy: -94.439
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -1188.021848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.021848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.405702 (E_RNA)
where:
Base-Base interactions energy: -823.377
where: short stacking energy: -365.636
Base-Backbone interact. energy: -0.978
local terms energy: -364.050246
where:
bonds (distance) C4'-P energy: -45.883
bonds (distance) P-C4' energy: -71.313
flat angles C4'-P-C4' energy: -81.658
flat angles P-C4'-P energy: -59.944
tors. eta vs tors. theta energy: -105.252
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -1130.625027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.625027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.650377 (E_RNA)
where:
Base-Base interactions energy: -784.243
where: short stacking energy: -319.243
Base-Backbone interact. energy: -1.070
local terms energy: -348.946421
where:
bonds (distance) C4'-P energy: -58.538
bonds (distance) P-C4' energy: -68.192
flat angles C4'-P-C4' energy: -73.224
flat angles P-C4'-P energy: -54.753
tors. eta vs tors. theta energy: -94.240
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.609 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -988.053360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.053360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.259463 (E_RNA)
where:
Base-Base interactions energy: -670.477
where: short stacking energy: -295.298
Base-Backbone interact. energy: -0.558
local terms energy: -318.514274
where:
bonds (distance) C4'-P energy: -63.843
bonds (distance) P-C4' energy: -62.070
flat angles C4'-P-C4' energy: -68.192
flat angles P-C4'-P energy: -42.326
tors. eta vs tors. theta energy: -82.082
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -889.714855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.714855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.121570 (E_RNA)
where:
Base-Base interactions energy: -584.030
where: short stacking energy: -275.916
Base-Backbone interact. energy: -0.071
local terms energy: -306.019578
where:
bonds (distance) C4'-P energy: -65.335
bonds (distance) P-C4' energy: -55.697
flat angles C4'-P-C4' energy: -71.654
flat angles P-C4'-P energy: -44.978
tors. eta vs tors. theta energy: -68.357
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -873.950766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.950766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.698172 (E_RNA)
where:
Base-Base interactions energy: -577.993
where: short stacking energy: -256.012
Base-Backbone interact. energy: 1.263
local terms energy: -297.968808
where:
bonds (distance) C4'-P energy: -56.065
bonds (distance) P-C4' energy: -66.476
flat angles C4'-P-C4' energy: -71.408
flat angles P-C4'-P energy: -50.475
tors. eta vs tors. theta energy: -53.545
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -845.190830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.190830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.515896 (E_RNA)
where:
Base-Base interactions energy: -558.216
where: short stacking energy: -259.593
Base-Backbone interact. energy: 4.239
local terms energy: -291.539507
where:
bonds (distance) C4'-P energy: -43.646
bonds (distance) P-C4' energy: -68.371
flat angles C4'-P-C4' energy: -66.140
flat angles P-C4'-P energy: -54.494
tors. eta vs tors. theta energy: -58.889
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -809.922054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.922054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.769779 (E_RNA)
where:
Base-Base interactions energy: -526.193
where: short stacking energy: -222.366
Base-Backbone interact. energy: 2.969
local terms energy: -287.545970
where:
bonds (distance) C4'-P energy: -67.353
bonds (distance) P-C4' energy: -60.840
flat angles C4'-P-C4' energy: -62.675
flat angles P-C4'-P energy: -47.499
tors. eta vs tors. theta energy: -49.179
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -795.858137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.858137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.495169 (E_RNA)
where:
Base-Base interactions energy: -551.822
where: short stacking energy: -232.100
Base-Backbone interact. energy: -1.543
local terms energy: -243.129752
where:
bonds (distance) C4'-P energy: -47.376
bonds (distance) P-C4' energy: -55.808
flat angles C4'-P-C4' energy: -56.065
flat angles P-C4'-P energy: -35.387
tors. eta vs tors. theta energy: -48.494
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -690.712240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.712240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.122473 (E_RNA)
where:
Base-Base interactions energy: -463.236
where: short stacking energy: -206.771
Base-Backbone interact. energy: 1.621
local terms energy: -233.683794
where:
bonds (distance) C4'-P energy: -51.064
bonds (distance) P-C4' energy: -53.893
flat angles C4'-P-C4' energy: -51.097
flat angles P-C4'-P energy: -38.089
tors. eta vs tors. theta energy: -39.540
Dist. restrs. and SS energy: 2.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.177 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -1186.544677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.544677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.714765 (E_RNA)
where:
Base-Base interactions energy: -830.141
where: short stacking energy: -334.000
Base-Backbone interact. energy: 0.668
local terms energy: -357.241939
where:
bonds (distance) C4'-P energy: -60.067
bonds (distance) P-C4' energy: -66.904
flat angles C4'-P-C4' energy: -85.211
flat angles P-C4'-P energy: -49.749
tors. eta vs tors. theta energy: -95.311
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -1162.411923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.411923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.223635 (E_RNA)
where:
Base-Base interactions energy: -802.286
where: short stacking energy: -350.795
Base-Backbone interact. energy: 0.688
local terms energy: -361.625028
where:
bonds (distance) C4'-P energy: -66.404
bonds (distance) P-C4' energy: -61.712
flat angles C4'-P-C4' energy: -78.273
flat angles P-C4'-P energy: -54.527
tors. eta vs tors. theta energy: -100.708
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -1136.694340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.694340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.924958 (E_RNA)
where:
Base-Base interactions energy: -788.198
where: short stacking energy: -345.220
Base-Backbone interact. energy: -2.667
local terms energy: -346.059959
where:
bonds (distance) C4'-P energy: -65.461
bonds (distance) P-C4' energy: -64.920
flat angles C4'-P-C4' energy: -65.572
flat angles P-C4'-P energy: -56.091
tors. eta vs tors. theta energy: -94.016
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -972.577867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.577867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.007709 (E_RNA)
where:
Base-Base interactions energy: -663.508
where: short stacking energy: -302.045
Base-Backbone interact. energy: -0.223
local terms energy: -309.667371
where:
bonds (distance) C4'-P energy: -62.279
bonds (distance) P-C4' energy: -55.740
flat angles C4'-P-C4' energy: -71.880
flat angles P-C4'-P energy: -45.011
tors. eta vs tors. theta energy: -74.756
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -902.637673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.637673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.046633 (E_RNA)
where:
Base-Base interactions energy: -606.461
where: short stacking energy: -266.423
Base-Backbone interact. energy: -2.566
local terms energy: -294.020301
where:
bonds (distance) C4'-P energy: -60.054
bonds (distance) P-C4' energy: -54.680
flat angles C4'-P-C4' energy: -72.802
flat angles P-C4'-P energy: -43.781
tors. eta vs tors. theta energy: -62.704
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -868.979039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.979039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.262109 (E_RNA)
where:
Base-Base interactions energy: -560.125
where: short stacking energy: -246.808
Base-Backbone interact. energy: -1.064
local terms energy: -308.072934
where:
bonds (distance) C4'-P energy: -65.091
bonds (distance) P-C4' energy: -71.581
flat angles C4'-P-C4' energy: -67.790
flat angles P-C4'-P energy: -45.739
tors. eta vs tors. theta energy: -57.872
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -868.021817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.021817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.013922 (E_RNA)
where:
Base-Base interactions energy: -584.123
where: short stacking energy: -255.539
Base-Backbone interact. energy: -0.477
local terms energy: -284.413477
where:
bonds (distance) C4'-P energy: -54.296
bonds (distance) P-C4' energy: -59.098
flat angles C4'-P-C4' energy: -67.510
flat angles P-C4'-P energy: -37.901
tors. eta vs tors. theta energy: -65.607
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -820.013901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.013901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.604775 (E_RNA)
where:
Base-Base interactions energy: -564.188
where: short stacking energy: -238.791
Base-Backbone interact. energy: -0.067
local terms energy: -256.350574
where:
bonds (distance) C4'-P energy: -37.372
bonds (distance) P-C4' energy: -60.506
flat angles C4'-P-C4' energy: -49.868
flat angles P-C4'-P energy: -50.100
tors. eta vs tors. theta energy: -58.503
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -779.658565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.658565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.175938 (E_RNA)
where:
Base-Base interactions energy: -527.402
where: short stacking energy: -216.095
Base-Backbone interact. energy: 2.079
local terms energy: -255.853353
where:
bonds (distance) C4'-P energy: -51.276
bonds (distance) P-C4' energy: -63.837
flat angles C4'-P-C4' energy: -49.699
flat angles P-C4'-P energy: -37.955
tors. eta vs tors. theta energy: -53.087
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: 10, replica: 3
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -697.468001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.468001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.382095 (E_RNA)
where:
Base-Base interactions energy: -473.185
where: short stacking energy: -194.052
Base-Backbone interact. energy: 2.374
local terms energy: -230.207149
where:
bonds (distance) C4'-P energy: -55.889
bonds (distance) P-C4' energy: -60.609
flat angles C4'-P-C4' energy: -52.626
flat angles P-C4'-P energy: -30.178
tors. eta vs tors. theta energy: -30.905
Dist. restrs. and SS energy: 2.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -1208.642001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.642001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.174349 (E_RNA)
where:
Base-Base interactions energy: -842.258
where: short stacking energy: -333.067
Base-Backbone interact. energy: -1.940
local terms energy: -364.977050
where:
bonds (distance) C4'-P energy: -72.741
bonds (distance) P-C4' energy: -74.747
flat angles C4'-P-C4' energy: -76.609
flat angles P-C4'-P energy: -48.208
tors. eta vs tors. theta energy: -92.673
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -1169.859026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.859026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.198092 (E_RNA)
where:
Base-Base interactions energy: -804.343
where: short stacking energy: -340.457
Base-Backbone interact. energy: -1.115
local terms energy: -364.739913
where:
bonds (distance) C4'-P energy: -72.744
bonds (distance) P-C4' energy: -64.997
flat angles C4'-P-C4' energy: -77.779
flat angles P-C4'-P energy: -49.842
tors. eta vs tors. theta energy: -99.377
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -1102.041923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.041923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.872059 (E_RNA)
where:
Base-Base interactions energy: -751.532
where: short stacking energy: -323.704
Base-Backbone interact. energy: -0.223
local terms energy: -351.117865
where:
bonds (distance) C4'-P energy: -69.699
bonds (distance) P-C4' energy: -59.821
flat angles C4'-P-C4' energy: -80.981
flat angles P-C4'-P energy: -48.664
tors. eta vs tors. theta energy: -91.953
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -1010.428732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.428732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.870084 (E_RNA)
where:
Base-Base interactions energy: -702.822
where: short stacking energy: -295.105
Base-Backbone interact. energy: -0.819
local terms energy: -308.984086
where:
bonds (distance) C4'-P energy: -64.013
bonds (distance) P-C4' energy: -68.253
flat angles C4'-P-C4' energy: -62.722
flat angles P-C4'-P energy: -38.951
tors. eta vs tors. theta energy: -75.045
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -926.438295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.438295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.924617 (E_RNA)
where:
Base-Base interactions energy: -617.354
where: short stacking energy: -295.685
Base-Backbone interact. energy: -1.714
local terms energy: -308.452692
where:
bonds (distance) C4'-P energy: -57.233
bonds (distance) P-C4' energy: -61.373
flat angles C4'-P-C4' energy: -64.750
flat angles P-C4'-P energy: -50.018
tors. eta vs tors. theta energy: -75.079
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -877.343572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.343572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.419108 (E_RNA)
where:
Base-Base interactions energy: -583.988
where: short stacking energy: -272.202
Base-Backbone interact. energy: -0.504
local terms energy: -296.446556
where:
bonds (distance) C4'-P energy: -40.375
bonds (distance) P-C4' energy: -58.616
flat angles C4'-P-C4' energy: -78.771
flat angles P-C4'-P energy: -48.627
tors. eta vs tors. theta energy: -70.058
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.519 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -833.098237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.098237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.441164 (E_RNA)
where:
Base-Base interactions energy: -567.399
where: short stacking energy: -238.561
Base-Backbone interact. energy: 1.190
local terms energy: -267.231772
where:
bonds (distance) C4'-P energy: -52.474
bonds (distance) P-C4' energy: -65.217
flat angles C4'-P-C4' energy: -54.567
flat angles P-C4'-P energy: -40.150
tors. eta vs tors. theta energy: -54.823
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -805.888032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.888032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.372742 (E_RNA)
where:
Base-Base interactions energy: -535.264
where: short stacking energy: -241.857
Base-Backbone interact. energy: 0.725
local terms energy: -271.833529
where:
bonds (distance) C4'-P energy: -50.000
bonds (distance) P-C4' energy: -67.958
flat angles C4'-P-C4' energy: -57.626
flat angles P-C4'-P energy: -47.175
tors. eta vs tors. theta energy: -49.075
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -791.781648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.781648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.673818 (E_RNA)
where:
Base-Base interactions energy: -530.851
where: short stacking energy: -229.469
Base-Backbone interact. energy: 1.129
local terms energy: -262.952073
where:
bonds (distance) C4'-P energy: -47.859
bonds (distance) P-C4' energy: -53.358
flat angles C4'-P-C4' energy: -58.138
flat angles P-C4'-P energy: -43.082
tors. eta vs tors. theta energy: -60.514
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -700.011286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.011286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.207881 (E_RNA)
where:
Base-Base interactions energy: -459.013
where: short stacking energy: -193.888
Base-Backbone interact. energy: -1.644
local terms energy: -243.109915
where:
bonds (distance) C4'-P energy: -63.460
bonds (distance) P-C4' energy: -62.301
flat angles C4'-P-C4' energy: -46.662
flat angles P-C4'-P energy: -36.673
tors. eta vs tors. theta energy: -34.013
Dist. restrs. and SS energy: 3.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -1201.455244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.455244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.636040 (E_RNA)
where:
Base-Base interactions energy: -833.825
where: short stacking energy: -350.516
Base-Backbone interact. energy: -1.501
local terms energy: -366.309370
where:
bonds (distance) C4'-P energy: -56.946
bonds (distance) P-C4' energy: -68.746
flat angles C4'-P-C4' energy: -80.033
flat angles P-C4'-P energy: -53.476
tors. eta vs tors. theta energy: -107.109
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -1173.099744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.099744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.456912 (E_RNA)
where:
Base-Base interactions energy: -803.826
where: short stacking energy: -350.743
Base-Backbone interact. energy: 1.577
local terms energy: -371.207361
where:
bonds (distance) C4'-P energy: -72.957
bonds (distance) P-C4' energy: -63.362
flat angles C4'-P-C4' energy: -73.020
flat angles P-C4'-P energy: -60.740
tors. eta vs tors. theta energy: -101.129
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -1111.642700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.642700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.672636 (E_RNA)
where:
Base-Base interactions energy: -770.173
where: short stacking energy: -313.905
Base-Backbone interact. energy: -0.797
local terms energy: -341.702243
where:
bonds (distance) C4'-P energy: -59.075
bonds (distance) P-C4' energy: -72.616
flat angles C4'-P-C4' energy: -71.971
flat angles P-C4'-P energy: -45.605
tors. eta vs tors. theta energy: -92.436
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: 4, replica: 6
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -1006.697856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.697856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.567006 (E_RNA)
where:
Base-Base interactions energy: -677.955
where: short stacking energy: -283.870
Base-Backbone interact. energy: -1.463
local terms energy: -330.670150
where:
bonds (distance) C4'-P energy: -71.845
bonds (distance) P-C4' energy: -73.887
flat angles C4'-P-C4' energy: -66.576
flat angles P-C4'-P energy: -45.309
tors. eta vs tors. theta energy: -73.053
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.522 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -920.777472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.777472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.040197 (E_RNA)
where:
Base-Base interactions energy: -609.701
where: short stacking energy: -287.103
Base-Backbone interact. energy: -2.781
local terms energy: -308.558799
where:
bonds (distance) C4'-P energy: -60.319
bonds (distance) P-C4' energy: -57.889
flat angles C4'-P-C4' energy: -66.685
flat angles P-C4'-P energy: -44.885
tors. eta vs tors. theta energy: -78.782
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -867.732429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.732429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.050221 (E_RNA)
where:
Base-Base interactions energy: -565.966
where: short stacking energy: -264.079
Base-Backbone interact. energy: -0.675
local terms energy: -301.409562
where:
bonds (distance) C4'-P energy: -53.562
bonds (distance) P-C4' energy: -68.340
flat angles C4'-P-C4' energy: -63.884
flat angles P-C4'-P energy: -49.201
tors. eta vs tors. theta energy: -66.422
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -835.235166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.235166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.950092 (E_RNA)
where:
Base-Base interactions energy: -576.074
where: short stacking energy: -252.638
Base-Backbone interact. energy: -0.096
local terms energy: -259.780416
where:
bonds (distance) C4'-P energy: -48.315
bonds (distance) P-C4' energy: -54.936
flat angles C4'-P-C4' energy: -64.004
flat angles P-C4'-P energy: -38.520
tors. eta vs tors. theta energy: -54.005
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -802.658786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.658786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.148134 (E_RNA)
where:
Base-Base interactions energy: -544.322
where: short stacking energy: -226.013
Base-Backbone interact. energy: 2.211
local terms energy: -261.036600
where:
bonds (distance) C4'-P energy: -45.714
bonds (distance) P-C4' energy: -63.363
flat angles C4'-P-C4' energy: -57.883
flat angles P-C4'-P energy: -42.307
tors. eta vs tors. theta energy: -51.769
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -791.710850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.710850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.633421 (E_RNA)
where:
Base-Base interactions energy: -528.611
where: short stacking energy: -223.529
Base-Backbone interact. energy: -2.409
local terms energy: -261.612992
where:
bonds (distance) C4'-P energy: -44.446
bonds (distance) P-C4' energy: -62.262
flat angles C4'-P-C4' energy: -61.263
flat angles P-C4'-P energy: -42.121
tors. eta vs tors. theta energy: -51.521
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -676.475738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.475738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.047047 (E_RNA)
where:
Base-Base interactions energy: -439.634
where: short stacking energy: -198.152
Base-Backbone interact. energy: -1.077
local terms energy: -240.336192
where:
bonds (distance) C4'-P energy: -44.960
bonds (distance) P-C4' energy: -57.508
flat angles C4'-P-C4' energy: -61.221
flat angles P-C4'-P energy: -36.989
tors. eta vs tors. theta energy: -39.659
Dist. restrs. and SS energy: 4.571 (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: 1
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -1225.949068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.949068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.146755 (E_RNA)
where:
Base-Base interactions energy: -857.068
where: short stacking energy: -369.219
Base-Backbone interact. energy: 0.621
local terms energy: -369.699462
where:
bonds (distance) C4'-P energy: -61.872
bonds (distance) P-C4' energy: -68.716
flat angles C4'-P-C4' energy: -82.528
flat angles P-C4'-P energy: -55.129
tors. eta vs tors. theta energy: -101.455
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -1145.469472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.469472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.684431 (E_RNA)
where:
Base-Base interactions energy: -797.999
where: short stacking energy: -333.886
Base-Backbone interact. energy: 0.304
local terms energy: -347.989464
where:
bonds (distance) C4'-P energy: -56.258
bonds (distance) P-C4' energy: -67.560
flat angles C4'-P-C4' energy: -76.651
flat angles P-C4'-P energy: -48.685
tors. eta vs tors. theta energy: -98.836
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -1167.183240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.183240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.570577 (E_RNA)
where:
Base-Base interactions energy: -805.931
where: short stacking energy: -351.491
Base-Backbone interact. energy: 1.395
local terms energy: -363.034813
where:
bonds (distance) C4'-P energy: -65.625
bonds (distance) P-C4' energy: -65.382
flat angles C4'-P-C4' energy: -77.139
flat angles P-C4'-P energy: -49.429
tors. eta vs tors. theta energy: -105.460
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -963.374648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.374648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.659007 (E_RNA)
where:
Base-Base interactions energy: -637.909
where: short stacking energy: -286.661
Base-Backbone interact. energy: -1.154
local terms energy: -324.595389
where:
bonds (distance) C4'-P energy: -65.035
bonds (distance) P-C4' energy: -68.824
flat angles C4'-P-C4' energy: -66.615
flat angles P-C4'-P energy: -46.795
tors. eta vs tors. theta energy: -77.326
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -965.222652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.222652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.786922 (E_RNA)
where:
Base-Base interactions energy: -657.776
where: short stacking energy: -268.608
Base-Backbone interact. energy: 0.280
local terms energy: -308.447314
where:
bonds (distance) C4'-P energy: -60.671
bonds (distance) P-C4' energy: -59.496
flat angles C4'-P-C4' energy: -69.031
flat angles P-C4'-P energy: -42.521
tors. eta vs tors. theta energy: -76.730
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -853.984212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.984212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.759022 (E_RNA)
where:
Base-Base interactions energy: -552.481
where: short stacking energy: -261.522
Base-Backbone interact. energy: -1.864
local terms energy: -300.414749
where:
bonds (distance) C4'-P energy: -64.596
bonds (distance) P-C4' energy: -68.420
flat angles C4'-P-C4' energy: -59.204
flat angles P-C4'-P energy: -43.630
tors. eta vs tors. theta energy: -64.565
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -836.384918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.384918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.755431 (E_RNA)
where:
Base-Base interactions energy: -535.580
where: short stacking energy: -235.335
Base-Backbone interact. energy: -0.869
local terms energy: -300.306455
where:
bonds (distance) C4'-P energy: -58.984
bonds (distance) P-C4' energy: -69.265
flat angles C4'-P-C4' energy: -66.083
flat angles P-C4'-P energy: -45.654
tors. eta vs tors. theta energy: -60.321
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -808.127713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.127713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.042464 (E_RNA)
where:
Base-Base interactions energy: -555.036
where: short stacking energy: -242.076
Base-Backbone interact. energy: -0.799
local terms energy: -253.207531
where:
bonds (distance) C4'-P energy: -52.919
bonds (distance) P-C4' energy: -48.309
flat angles C4'-P-C4' energy: -51.224
flat angles P-C4'-P energy: -39.703
tors. eta vs tors. theta energy: -61.053
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -778.114322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.114322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.676565 (E_RNA)
where:
Base-Base interactions energy: -522.077
where: short stacking energy: -215.857
Base-Backbone interact. energy: 2.615
local terms energy: -259.214208
where:
bonds (distance) C4'-P energy: -46.907
bonds (distance) P-C4' energy: -53.683
flat angles C4'-P-C4' energy: -57.723
flat angles P-C4'-P energy: -46.524
tors. eta vs tors. theta energy: -54.377
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -661.521396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.521396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.925476 (E_RNA)
where:
Base-Base interactions energy: -423.713
where: short stacking energy: -194.514
Base-Backbone interact. energy: -1.988
local terms energy: -242.224493
where:
bonds (distance) C4'-P energy: -47.472
bonds (distance) P-C4' energy: -52.137
flat angles C4'-P-C4' energy: -60.164
flat angles P-C4'-P energy: -41.392
tors. eta vs tors. theta energy: -41.058
Dist. restrs. and SS energy: 6.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -1216.327924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.327924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.546563 (E_RNA)
where:
Base-Base interactions energy: -843.106
where: short stacking energy: -350.920
Base-Backbone interact. energy: -0.892
local terms energy: -372.548096
where:
bonds (distance) C4'-P energy: -72.305
bonds (distance) P-C4' energy: -63.657
flat angles C4'-P-C4' energy: -79.310
flat angles P-C4'-P energy: -51.549
tors. eta vs tors. theta energy: -105.728
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -1158.417019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.417019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.780385 (E_RNA)
where:
Base-Base interactions energy: -798.751
where: short stacking energy: -340.367
Base-Backbone interact. energy: -0.758
local terms energy: -360.271595
where:
bonds (distance) C4'-P energy: -74.759
bonds (distance) P-C4' energy: -67.725
flat angles C4'-P-C4' energy: -74.735
flat angles P-C4'-P energy: -48.280
tors. eta vs tors. theta energy: -94.772
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: 8
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -1154.182063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.182063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.598441 (E_RNA)
where:
Base-Base interactions energy: -795.710
where: short stacking energy: -341.782
Base-Backbone interact. energy: -1.120
local terms energy: -357.768953
where:
bonds (distance) C4'-P energy: -58.549
bonds (distance) P-C4' energy: -75.374
flat angles C4'-P-C4' energy: -70.971
flat angles P-C4'-P energy: -50.079
tors. eta vs tors. theta energy: -102.796
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -937.071360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.071360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.535800 (E_RNA)
where:
Base-Base interactions energy: -629.916
where: short stacking energy: -265.774
Base-Backbone interact. energy: -1.266
local terms energy: -306.353708
where:
bonds (distance) C4'-P energy: -65.271
bonds (distance) P-C4' energy: -71.001
flat angles C4'-P-C4' energy: -64.487
flat angles P-C4'-P energy: -43.007
tors. eta vs tors. theta energy: -62.588
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: 5, replica: 6
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -933.280068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.280068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.774049 (E_RNA)
where:
Base-Base interactions energy: -621.049
where: short stacking energy: -269.010
Base-Backbone interact. energy: -2.470
local terms energy: -311.073035
where:
bonds (distance) C4'-P energy: -64.629
bonds (distance) P-C4' energy: -62.218
flat angles C4'-P-C4' energy: -61.165
flat angles P-C4'-P energy: -54.194
tors. eta vs tors. theta energy: -68.867
Dist. restrs. and SS energy: 0.494 (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: 10
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -878.099871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.099871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.986385 (E_RNA)
where:
Base-Base interactions energy: -580.205
where: short stacking energy: -276.124
Base-Backbone interact. energy: -0.170
local terms energy: -298.611935
where:
bonds (distance) C4'-P energy: -65.441
bonds (distance) P-C4' energy: -58.423
flat angles C4'-P-C4' energy: -61.691
flat angles P-C4'-P energy: -39.866
tors. eta vs tors. theta energy: -73.190
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -842.744214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.744214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.162802 (E_RNA)
where:
Base-Base interactions energy: -544.913
where: short stacking energy: -241.877
Base-Backbone interact. energy: -1.311
local terms energy: -296.937825
where:
bonds (distance) C4'-P energy: -67.176
bonds (distance) P-C4' energy: -59.145
flat angles C4'-P-C4' energy: -64.171
flat angles P-C4'-P energy: -45.141
tors. eta vs tors. theta energy: -61.304
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -814.686172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.686172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.963082 (E_RNA)
where:
Base-Base interactions energy: -534.713
where: short stacking energy: -232.815
Base-Backbone interact. energy: -1.604
local terms energy: -279.764706
where:
bonds (distance) C4'-P energy: -50.830
bonds (distance) P-C4' energy: -54.147
flat angles C4'-P-C4' energy: -55.253
flat angles P-C4'-P energy: -53.486
tors. eta vs tors. theta energy: -66.048
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -773.475615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.475615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.013594 (E_RNA)
where:
Base-Base interactions energy: -531.604
where: short stacking energy: -203.703
Base-Backbone interact. energy: -0.443
local terms energy: -241.967048
where:
bonds (distance) C4'-P energy: -54.686
bonds (distance) P-C4' energy: -46.685
flat angles C4'-P-C4' energy: -59.103
flat angles P-C4'-P energy: -42.877
tors. eta vs tors. theta energy: -38.615
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -675.349305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.349305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.801609 (E_RNA)
where:
Base-Base interactions energy: -450.822
where: short stacking energy: -195.226
Base-Backbone interact. energy: 9.793
local terms energy: -239.772790
where:
bonds (distance) C4'-P energy: -56.810
bonds (distance) P-C4' energy: -60.198
flat angles C4'-P-C4' energy: -56.621
flat angles P-C4'-P energy: -35.485
tors. eta vs tors. theta energy: -30.658
Dist. restrs. and SS energy: 5.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -1188.482762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.482762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.983045 (E_RNA)
where:
Base-Base interactions energy: -831.605
where: short stacking energy: -358.034
Base-Backbone interact. energy: -0.841
local terms energy: -356.537096
where:
bonds (distance) C4'-P energy: -67.218
bonds (distance) P-C4' energy: -65.539
flat angles C4'-P-C4' energy: -67.367
flat angles P-C4'-P energy: -54.253
tors. eta vs tors. theta energy: -102.159
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -1174.593095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.593095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.866199 (E_RNA)
where:
Base-Base interactions energy: -810.428
where: short stacking energy: -341.028
Base-Backbone interact. energy: -0.780
local terms energy: -363.658389
where:
bonds (distance) C4'-P energy: -69.435
bonds (distance) P-C4' energy: -67.425
flat angles C4'-P-C4' energy: -74.146
flat angles P-C4'-P energy: -55.136
tors. eta vs tors. theta energy: -97.516
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -1115.867769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.867769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.626706 (E_RNA)
where:
Base-Base interactions energy: -763.777
where: short stacking energy: -333.247
Base-Backbone interact. energy: -0.201
local terms energy: -352.648490
where:
bonds (distance) C4'-P energy: -65.781
bonds (distance) P-C4' energy: -66.796
flat angles C4'-P-C4' energy: -66.137
flat angles P-C4'-P energy: -54.900
tors. eta vs tors. theta energy: -99.035
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -973.537104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.537104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.636975 (E_RNA)
where:
Base-Base interactions energy: -650.344
where: short stacking energy: -296.369
Base-Backbone interact. energy: 1.030
local terms energy: -324.323297
where:
bonds (distance) C4'-P energy: -62.582
bonds (distance) P-C4' energy: -70.021
flat angles C4'-P-C4' energy: -71.064
flat angles P-C4'-P energy: -45.197
tors. eta vs tors. theta energy: -75.459
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -951.394363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.394363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.877958 (E_RNA)
where:
Base-Base interactions energy: -637.366
where: short stacking energy: -277.477
Base-Backbone interact. energy: -1.316
local terms energy: -313.195916
where:
bonds (distance) C4'-P energy: -55.620
bonds (distance) P-C4' energy: -69.889
flat angles C4'-P-C4' energy: -65.073
flat angles P-C4'-P energy: -49.159
tors. eta vs tors. theta energy: -73.454
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -847.770857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.770857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.304441 (E_RNA)
where:
Base-Base interactions energy: -549.214
where: short stacking energy: -248.068
Base-Backbone interact. energy: -0.988
local terms energy: -298.102688
where:
bonds (distance) C4'-P energy: -58.421
bonds (distance) P-C4' energy: -61.011
flat angles C4'-P-C4' energy: -63.847
flat angles P-C4'-P energy: -53.390
tors. eta vs tors. theta energy: -61.434
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -841.357779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.357779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.005722 (E_RNA)
where:
Base-Base interactions energy: -559.985
where: short stacking energy: -241.505
Base-Backbone interact. energy: -0.097
local terms energy: -281.923744
where:
bonds (distance) C4'-P energy: -59.944
bonds (distance) P-C4' energy: -69.469
flat angles C4'-P-C4' energy: -54.389
flat angles P-C4'-P energy: -43.166
tors. eta vs tors. theta energy: -54.956
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: 8, replica: 7
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -809.035962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.035962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.448998 (E_RNA)
where:
Base-Base interactions energy: -557.147
where: short stacking energy: -252.279
Base-Backbone interact. energy: -0.801
local terms energy: -253.145387
where:
bonds (distance) C4'-P energy: -44.169
bonds (distance) P-C4' energy: -55.785
flat angles C4'-P-C4' energy: -58.327
flat angles P-C4'-P energy: -38.473
tors. eta vs tors. theta energy: -56.392
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -770.871201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.871201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.257383 (E_RNA)
where:
Base-Base interactions energy: -526.648
where: short stacking energy: -229.024
Base-Backbone interact. energy: -1.780
local terms energy: -245.271764
where:
bonds (distance) C4'-P energy: -35.411
bonds (distance) P-C4' energy: -55.194
flat angles C4'-P-C4' energy: -59.737
flat angles P-C4'-P energy: -37.895
tors. eta vs tors. theta energy: -57.035
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.442 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -683.094799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.094799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.429901 (E_RNA)
where:
Base-Base interactions energy: -445.921
where: short stacking energy: -175.927
Base-Backbone interact. energy: -1.385
local terms energy: -240.123254
where:
bonds (distance) C4'-P energy: -63.467
bonds (distance) P-C4' energy: -60.474
flat angles C4'-P-C4' energy: -51.385
flat angles P-C4'-P energy: -35.881
tors. eta vs tors. theta energy: -28.916
Dist. restrs. and SS energy: 4.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -1196.845008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.845008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.141789 (E_RNA)
where:
Base-Base interactions energy: -818.618
where: short stacking energy: -354.129
Base-Backbone interact. energy: -0.865
local terms energy: -377.658742
where:
bonds (distance) C4'-P energy: -71.122
bonds (distance) P-C4' energy: -70.961
flat angles C4'-P-C4' energy: -75.968
flat angles P-C4'-P energy: -54.084
tors. eta vs tors. theta energy: -105.524
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -1172.698252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.698252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.124999 (E_RNA)
where:
Base-Base interactions energy: -814.673
where: short stacking energy: -344.928
Base-Backbone interact. energy: -1.566
local terms energy: -356.886632
where:
bonds (distance) C4'-P energy: -57.852
bonds (distance) P-C4' energy: -70.401
flat angles C4'-P-C4' energy: -78.192
flat angles P-C4'-P energy: -51.142
tors. eta vs tors. theta energy: -99.300
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -1104.945645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.945645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.641442 (E_RNA)
where:
Base-Base interactions energy: -778.758
where: short stacking energy: -332.910
Base-Backbone interact. energy: -1.316
local terms energy: -325.566831
where:
bonds (distance) C4'-P energy: -49.085
bonds (distance) P-C4' energy: -72.271
flat angles C4'-P-C4' energy: -69.220
flat angles P-C4'-P energy: -43.496
tors. eta vs tors. theta energy: -91.494
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -937.431315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.431315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.850553 (E_RNA)
where:
Base-Base interactions energy: -612.693
where: short stacking energy: -268.498
Base-Backbone interact. energy: -0.313
local terms energy: -324.844483
where:
bonds (distance) C4'-P energy: -69.527
bonds (distance) P-C4' energy: -61.820
flat angles C4'-P-C4' energy: -62.597
flat angles P-C4'-P energy: -56.808
tors. eta vs tors. theta energy: -74.092
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -955.030991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.030991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.380349 (E_RNA)
where:
Base-Base interactions energy: -619.894
where: short stacking energy: -283.098
Base-Backbone interact. energy: 2.705
local terms energy: -338.191418
where:
bonds (distance) C4'-P energy: -60.288
bonds (distance) P-C4' energy: -65.126
flat angles C4'-P-C4' energy: -72.397
flat angles P-C4'-P energy: -57.915
tors. eta vs tors. theta energy: -82.466
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -846.256866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.256866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.644750 (E_RNA)
where:
Base-Base interactions energy: -567.938
where: short stacking energy: -255.046
Base-Backbone interact. energy: 0.283
local terms energy: -278.989913
where:
bonds (distance) C4'-P energy: -64.906
bonds (distance) P-C4' energy: -40.951
flat angles C4'-P-C4' energy: -69.588
flat angles P-C4'-P energy: -42.549
tors. eta vs tors. theta energy: -60.995
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -850.676898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.676898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.202760 (E_RNA)
where:
Base-Base interactions energy: -558.194
where: short stacking energy: -244.042
Base-Backbone interact. energy: 0.515
local terms energy: -295.150180
where:
bonds (distance) C4'-P energy: -64.121
bonds (distance) P-C4' energy: -65.486
flat angles C4'-P-C4' energy: -64.613
flat angles P-C4'-P energy: -41.013
tors. eta vs tors. theta energy: -59.918
Dist. restrs. and SS energy: 1.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -801.937535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.937535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.497897 (E_RNA)
where:
Base-Base interactions energy: -551.661
where: short stacking energy: -247.485
Base-Backbone interact. energy: -0.080
local terms energy: -250.757158
where:
bonds (distance) C4'-P energy: -38.450
bonds (distance) P-C4' energy: -53.273
flat angles C4'-P-C4' energy: -67.986
flat angles P-C4'-P energy: -39.953
tors. eta vs tors. theta energy: -51.096
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -783.358794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.358794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.733686 (E_RNA)
where:
Base-Base interactions energy: -525.274
where: short stacking energy: -219.489
Base-Backbone interact. energy: -0.358
local terms energy: -258.289977
where:
bonds (distance) C4'-P energy: -38.565
bonds (distance) P-C4' energy: -66.473
flat angles C4'-P-C4' energy: -58.377
flat angles P-C4'-P energy: -43.693
tors. eta vs tors. theta energy: -51.182
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -700.010443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.010443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.488112 (E_RNA)
where:
Base-Base interactions energy: -473.957
where: short stacking energy: -200.409
Base-Backbone interact. energy: 0.569
local terms energy: -232.026256
where:
bonds (distance) C4'-P energy: -44.905
bonds (distance) P-C4' energy: -65.243
flat angles C4'-P-C4' energy: -53.593
flat angles P-C4'-P energy: -24.952
tors. eta vs tors. theta energy: -43.333
Dist. restrs. and SS energy: 3.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.926 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -1191.518104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.518104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.235559 (E_RNA)
where:
Base-Base interactions energy: -823.495
where: short stacking energy: -354.489
Base-Backbone interact. energy: -0.445
local terms energy: -368.295525
where:
bonds (distance) C4'-P energy: -62.323
bonds (distance) P-C4' energy: -68.928
flat angles C4'-P-C4' energy: -80.858
flat angles P-C4'-P energy: -55.755
tors. eta vs tors. theta energy: -100.431
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -1180.562517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.562517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.040714 (E_RNA)
where:
Base-Base interactions energy: -808.313
where: short stacking energy: -348.955
Base-Backbone interact. energy: -2.391
local terms energy: -370.336899
where:
bonds (distance) C4'-P energy: -68.522
bonds (distance) P-C4' energy: -65.615
flat angles C4'-P-C4' energy: -85.082
flat angles P-C4'-P energy: -50.063
tors. eta vs tors. theta energy: -101.055
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -1117.321138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.321138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.896716 (E_RNA)
where:
Base-Base interactions energy: -755.283
where: short stacking energy: -323.808
Base-Backbone interact. energy: -0.469
local terms energy: -362.144316
where:
bonds (distance) C4'-P energy: -72.937
bonds (distance) P-C4' energy: -67.280
flat angles C4'-P-C4' energy: -73.596
flat angles P-C4'-P energy: -51.821
tors. eta vs tors. theta energy: -96.510
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -922.441974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.441974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.812055 (E_RNA)
where:
Base-Base interactions energy: -615.492
where: short stacking energy: -272.404
Base-Backbone interact. energy: 2.291
local terms energy: -309.611258
where:
bonds (distance) C4'-P energy: -58.870
bonds (distance) P-C4' energy: -64.484
flat angles C4'-P-C4' energy: -75.925
flat angles P-C4'-P energy: -46.875
tors. eta vs tors. theta energy: -63.458
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -931.589010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.589010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.487994 (E_RNA)
where:
Base-Base interactions energy: -640.080
where: short stacking energy: -269.899
Base-Backbone interact. energy: 2.142
local terms energy: -294.550385
where:
bonds (distance) C4'-P energy: -59.056
bonds (distance) P-C4' energy: -72.009
flat angles C4'-P-C4' energy: -66.722
flat angles P-C4'-P energy: -38.534
tors. eta vs tors. theta energy: -58.229
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -906.846495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.846495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.514080 (E_RNA)
where:
Base-Base interactions energy: -630.827
where: short stacking energy: -271.374
Base-Backbone interact. energy: -0.347
local terms energy: -277.257959
where:
bonds (distance) C4'-P energy: -52.278
bonds (distance) P-C4' energy: -53.294
flat angles C4'-P-C4' energy: -57.481
flat angles P-C4'-P energy: -49.203
tors. eta vs tors. theta energy: -65.003
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -833.555793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.555793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.913481 (E_RNA)
where:
Base-Base interactions energy: -545.466
where: short stacking energy: -227.942
Base-Backbone interact. energy: -0.233
local terms energy: -288.214419
where:
bonds (distance) C4'-P energy: -59.141
bonds (distance) P-C4' energy: -61.262
flat angles C4'-P-C4' energy: -65.005
flat angles P-C4'-P energy: -43.733
tors. eta vs tors. theta energy: -59.073
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -793.215503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.215503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.121653 (E_RNA)
where:
Base-Base interactions energy: -528.870
where: short stacking energy: -223.757
Base-Backbone interact. energy: -0.993
local terms energy: -264.258620
where:
bonds (distance) C4'-P energy: -52.891
bonds (distance) P-C4' energy: -45.923
flat angles C4'-P-C4' energy: -66.894
flat angles P-C4'-P energy: -48.052
tors. eta vs tors. theta energy: -50.499
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: 5
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -793.272831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.272831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.281995 (E_RNA)
where:
Base-Base interactions energy: -525.564
where: short stacking energy: -237.940
Base-Backbone interact. energy: -0.803
local terms energy: -268.889698
where:
bonds (distance) C4'-P energy: -55.261
bonds (distance) P-C4' energy: -52.537
flat angles C4'-P-C4' energy: -64.396
flat angles P-C4'-P energy: -40.318
tors. eta vs tors. theta energy: -56.378
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -718.734453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.734453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.017170 (E_RNA)
where:
Base-Base interactions energy: -492.119
where: short stacking energy: -201.344
Base-Backbone interact. energy: 2.133
local terms energy: -230.030541
where:
bonds (distance) C4'-P energy: -46.561
bonds (distance) P-C4' energy: -51.611
flat angles C4'-P-C4' energy: -58.429
flat angles P-C4'-P energy: -30.962
tors. eta vs tors. theta energy: -42.467
Dist. restrs. and SS energy: 1.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -1203.165225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.165225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.314112 (E_RNA)
where:
Base-Base interactions energy: -842.943
where: short stacking energy: -365.833
Base-Backbone interact. energy: 1.236
local terms energy: -361.606514
where:
bonds (distance) C4'-P energy: -56.026
bonds (distance) P-C4' energy: -70.151
flat angles C4'-P-C4' energy: -82.688
flat angles P-C4'-P energy: -54.547
tors. eta vs tors. theta energy: -98.194
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -1188.875023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.875023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.198687 (E_RNA)
where:
Base-Base interactions energy: -825.814
where: short stacking energy: -338.589
Base-Backbone interact. energy: -1.140
local terms energy: -362.245344
where:
bonds (distance) C4'-P energy: -59.258
bonds (distance) P-C4' energy: -72.770
flat angles C4'-P-C4' energy: -76.862
flat angles P-C4'-P energy: -51.588
tors. eta vs tors. theta energy: -101.767
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -1139.804001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.804001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.679512 (E_RNA)
where:
Base-Base interactions energy: -788.209
where: short stacking energy: -332.468
Base-Backbone interact. energy: -0.655
local terms energy: -351.816156
where:
bonds (distance) C4'-P energy: -58.252
bonds (distance) P-C4' energy: -64.328
flat angles C4'-P-C4' energy: -75.978
flat angles P-C4'-P energy: -51.698
tors. eta vs tors. theta energy: -101.559
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: 4, replica: 4
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -932.542924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.542924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.276730 (E_RNA)
where:
Base-Base interactions energy: -618.619
where: short stacking energy: -277.404
Base-Backbone interact. energy: -0.027
local terms energy: -314.630403
where:
bonds (distance) C4'-P energy: -68.028
bonds (distance) P-C4' energy: -69.906
flat angles C4'-P-C4' energy: -70.925
flat angles P-C4'-P energy: -40.494
tors. eta vs tors. theta energy: -65.277
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -944.091655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.091655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.017527 (E_RNA)
where:
Base-Base interactions energy: -626.499
where: short stacking energy: -261.935
Base-Backbone interact. energy: -0.838
local terms energy: -318.305036
where:
bonds (distance) C4'-P energy: -64.576
bonds (distance) P-C4' energy: -69.401
flat angles C4'-P-C4' energy: -71.312
flat angles P-C4'-P energy: -49.596
tors. eta vs tors. theta energy: -63.420
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -877.986748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.986748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.449239 (E_RNA)
where:
Base-Base interactions energy: -576.525
where: short stacking energy: -262.127
Base-Backbone interact. energy: 0.819
local terms energy: -302.743579
where:
bonds (distance) C4'-P energy: -57.774
bonds (distance) P-C4' energy: -63.591
flat angles C4'-P-C4' energy: -70.664
flat angles P-C4'-P energy: -48.234
tors. eta vs tors. theta energy: -62.479
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -853.305546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.305546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.381602 (E_RNA)
where:
Base-Base interactions energy: -571.277
where: short stacking energy: -245.887
Base-Backbone interact. energy: -0.384
local terms energy: -282.720269
where:
bonds (distance) C4'-P energy: -56.226
bonds (distance) P-C4' energy: -60.248
flat angles C4'-P-C4' energy: -70.954
flat angles P-C4'-P energy: -35.456
tors. eta vs tors. theta energy: -59.837
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -785.912352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.912352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.571674 (E_RNA)
where:
Base-Base interactions energy: -538.832
where: short stacking energy: -242.580
Base-Backbone interact. energy: 0.796
local terms energy: -248.536353
where:
bonds (distance) C4'-P energy: -42.569
bonds (distance) P-C4' energy: -48.397
flat angles C4'-P-C4' energy: -61.167
flat angles P-C4'-P energy: -38.849
tors. eta vs tors. theta energy: -57.554
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -734.056374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.056374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.926831 (E_RNA)
where:
Base-Base interactions energy: -495.806
where: short stacking energy: -225.817
Base-Backbone interact. energy: -0.930
local terms energy: -241.190608
where:
bonds (distance) C4'-P energy: -62.563
bonds (distance) P-C4' energy: -55.225
flat angles C4'-P-C4' energy: -48.677
flat angles P-C4'-P energy: -29.362
tors. eta vs tors. theta energy: -45.364
Dist. restrs. and SS energy: 3.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -790.874973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.874973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.505117 (E_RNA)
where:
Base-Base interactions energy: -532.255
where: short stacking energy: -218.640
Base-Backbone interact. energy: -0.853
local terms energy: -259.716090
where:
bonds (distance) C4'-P energy: -65.237
bonds (distance) P-C4' energy: -43.091
flat angles C4'-P-C4' energy: -58.790
flat angles P-C4'-P energy: -38.320
tors. eta vs tors. theta energy: -54.279
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -1206.253679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.253679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.502107 (E_RNA)
where:
Base-Base interactions energy: -832.414
where: short stacking energy: -361.197
Base-Backbone interact. energy: -1.707
local terms energy: -372.380898
where:
bonds (distance) C4'-P energy: -76.785
bonds (distance) P-C4' energy: -65.999
flat angles C4'-P-C4' energy: -77.046
flat angles P-C4'-P energy: -54.121
tors. eta vs tors. theta energy: -98.430
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -1183.003270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.003270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.197792 (E_RNA)
where:
Base-Base interactions energy: -816.885
where: short stacking energy: -339.423
Base-Backbone interact. energy: 0.378
local terms energy: -366.690873
where:
bonds (distance) C4'-P energy: -65.031
bonds (distance) P-C4' energy: -71.209
flat angles C4'-P-C4' energy: -76.960
flat angles P-C4'-P energy: -52.525
tors. eta vs tors. theta energy: -100.965
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -1155.390621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.390621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.964843 (E_RNA)
where:
Base-Base interactions energy: -812.274
where: short stacking energy: -348.424
Base-Backbone interact. energy: 2.351
local terms energy: -346.041062
where:
bonds (distance) C4'-P energy: -70.116
bonds (distance) P-C4' energy: -61.751
flat angles C4'-P-C4' energy: -66.869
flat angles P-C4'-P energy: -51.439
tors. eta vs tors. theta energy: -95.866
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -1056.580594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.580594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.744462 (E_RNA)
where:
Base-Base interactions energy: -734.393
where: short stacking energy: -312.022
Base-Backbone interact. energy: 0.682
local terms energy: -324.034005
where:
bonds (distance) C4'-P energy: -63.872
bonds (distance) P-C4' energy: -64.378
flat angles C4'-P-C4' energy: -63.753
flat angles P-C4'-P energy: -45.489
tors. eta vs tors. theta energy: -86.543
Dist. restrs. and SS energy: 1.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -898.910271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.910271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.216875 (E_RNA)
where:
Base-Base interactions energy: -616.440
where: short stacking energy: -266.297
Base-Backbone interact. energy: -0.675
local terms energy: -282.717584
where:
bonds (distance) C4'-P energy: -62.903
bonds (distance) P-C4' energy: -48.499
flat angles C4'-P-C4' energy: -61.159
flat angles P-C4'-P energy: -48.620
tors. eta vs tors. theta energy: -61.537
Dist. restrs. and SS energy: 0.307 (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: 7
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -857.951430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.951430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.560521 (E_RNA)
where:
Base-Base interactions energy: -583.061
where: short stacking energy: -262.588
Base-Backbone interact. energy: 1.030
local terms energy: -276.649814
where:
bonds (distance) C4'-P energy: -54.456
bonds (distance) P-C4' energy: -47.031
flat angles C4'-P-C4' energy: -59.749
flat angles P-C4'-P energy: -54.146
tors. eta vs tors. theta energy: -61.268
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -890.812866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.812866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.448140 (E_RNA)
where:
Base-Base interactions energy: -591.926
where: short stacking energy: -268.034
Base-Backbone interact. energy: -0.418
local terms energy: -299.104030
where:
bonds (distance) C4'-P energy: -62.992
bonds (distance) P-C4' energy: -54.959
flat angles C4'-P-C4' energy: -69.185
flat angles P-C4'-P energy: -40.958
tors. eta vs tors. theta energy: -71.010
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -752.264420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.264420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.192623 (E_RNA)
where:
Base-Base interactions energy: -481.781
where: short stacking energy: -201.169
Base-Backbone interact. energy: 1.202
local terms energy: -275.613584
where:
bonds (distance) C4'-P energy: -56.162
bonds (distance) P-C4' energy: -65.209
flat angles C4'-P-C4' energy: -61.096
flat angles P-C4'-P energy: -43.168
tors. eta vs tors. theta energy: -49.979
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: 9, replica: 9
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -771.936783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.936783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.408946 (E_RNA)
where:
Base-Base interactions energy: -532.099
where: short stacking energy: -220.202
Base-Backbone interact. energy: 2.217
local terms energy: -242.527129
where:
bonds (distance) C4'-P energy: -43.386
bonds (distance) P-C4' energy: -65.860
flat angles C4'-P-C4' energy: -50.686
flat angles P-C4'-P energy: -42.044
tors. eta vs tors. theta energy: -40.552
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -772.721924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.721924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.058517 (E_RNA)
where:
Base-Base interactions energy: -544.229
where: short stacking energy: -217.687
Base-Backbone interact. energy: 0.911
local terms energy: -232.975009
where:
bonds (distance) C4'-P energy: -41.354
bonds (distance) P-C4' energy: -54.294
flat angles C4'-P-C4' energy: -54.900
flat angles P-C4'-P energy: -28.486
tors. eta vs tors. theta energy: -53.942
Dist. restrs. and SS energy: 3.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -1187.447647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.447647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.591074 (E_RNA)
where:
Base-Base interactions energy: -811.052
where: short stacking energy: -352.506
Base-Backbone interact. energy: 1.449
local terms energy: -377.988252
where:
bonds (distance) C4'-P energy: -67.246
bonds (distance) P-C4' energy: -69.290
flat angles C4'-P-C4' energy: -85.221
flat angles P-C4'-P energy: -56.426
tors. eta vs tors. theta energy: -99.805
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -1184.772215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.772215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.048485 (E_RNA)
where:
Base-Base interactions energy: -836.885
where: short stacking energy: -337.140
Base-Backbone interact. energy: -1.493
local terms energy: -346.670690
where:
bonds (distance) C4'-P energy: -56.891
bonds (distance) P-C4' energy: -71.669
flat angles C4'-P-C4' energy: -72.054
flat angles P-C4'-P energy: -48.195
tors. eta vs tors. theta energy: -97.861
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -1166.732645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.732645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.982509 (E_RNA)
where:
Base-Base interactions energy: -825.915
where: short stacking energy: -341.781
Base-Backbone interact. energy: 0.169
local terms energy: -341.236370
where:
bonds (distance) C4'-P energy: -63.052
bonds (distance) P-C4' energy: -58.020
flat angles C4'-P-C4' energy: -83.008
flat angles P-C4'-P energy: -44.908
tors. eta vs tors. theta energy: -92.248
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -1049.212442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.212442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.241805 (E_RNA)
where:
Base-Base interactions energy: -721.128
where: short stacking energy: -309.557
Base-Backbone interact. energy: -0.201
local terms energy: -327.912104
where:
bonds (distance) C4'-P energy: -56.540
bonds (distance) P-C4' energy: -66.428
flat angles C4'-P-C4' energy: -66.476
flat angles P-C4'-P energy: -57.160
tors. eta vs tors. theta energy: -81.307
Dist. restrs. and SS energy: 0.029 (S_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: -920.176134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.176134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.298549 (E_RNA)
where:
Base-Base interactions energy: -603.599
where: short stacking energy: -275.632
Base-Backbone interact. energy: -1.636
local terms energy: -315.062766
where:
bonds (distance) C4'-P energy: -67.427
bonds (distance) P-C4' energy: -63.504
flat angles C4'-P-C4' energy: -69.305
flat angles P-C4'-P energy: -40.801
tors. eta vs tors. theta energy: -74.027
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -860.829266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.829266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.390051 (E_RNA)
where:
Base-Base interactions energy: -564.908
where: short stacking energy: -255.774
Base-Backbone interact. energy: -1.041
local terms energy: -295.441129
where:
bonds (distance) C4'-P energy: -49.971
bonds (distance) P-C4' energy: -64.062
flat angles C4'-P-C4' energy: -72.978
flat angles P-C4'-P energy: -50.192
tors. eta vs tors. theta energy: -58.238
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -882.154053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.154053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.137723 (E_RNA)
where:
Base-Base interactions energy: -583.434
where: short stacking energy: -246.634
Base-Backbone interact. energy: -2.861
local terms energy: -296.842283
where:
bonds (distance) C4'-P energy: -72.260
bonds (distance) P-C4' energy: -57.556
flat angles C4'-P-C4' energy: -59.512
flat angles P-C4'-P energy: -44.791
tors. eta vs tors. theta energy: -62.724
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: 8, replica: 3
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -756.593426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.593426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.885415 (E_RNA)
where:
Base-Base interactions energy: -485.761
where: short stacking energy: -211.700
Base-Backbone interact. energy: 4.147
local terms energy: -276.270907
where:
bonds (distance) C4'-P energy: -62.857
bonds (distance) P-C4' energy: -57.550
flat angles C4'-P-C4' energy: -61.871
flat angles P-C4'-P energy: -46.452
tors. eta vs tors. theta energy: -47.542
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: 9, replica: 5
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -787.529298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.529298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.785353 (E_RNA)
where:
Base-Base interactions energy: -518.527
where: short stacking energy: -229.202
Base-Backbone interact. energy: -0.210
local terms energy: -269.048606
where:
bonds (distance) C4'-P energy: -55.824
bonds (distance) P-C4' energy: -43.983
flat angles C4'-P-C4' energy: -67.195
flat angles P-C4'-P energy: -42.539
tors. eta vs tors. theta energy: -59.508
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -752.171776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.171776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.720452 (E_RNA)
where:
Base-Base interactions energy: -516.695
where: short stacking energy: -217.063
Base-Backbone interact. energy: -0.097
local terms energy: -235.928288
where:
bonds (distance) C4'-P energy: -38.470
bonds (distance) P-C4' energy: -56.069
flat angles C4'-P-C4' energy: -57.372
flat angles P-C4'-P energy: -31.639
tors. eta vs tors. theta energy: -52.377
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -1190.960457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.960457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.335305 (E_RNA)
where:
Base-Base interactions energy: -816.272
where: short stacking energy: -365.168
Base-Backbone interact. energy: -0.384
local terms energy: -374.678621
where:
bonds (distance) C4'-P energy: -62.348
bonds (distance) P-C4' energy: -63.749
flat angles C4'-P-C4' energy: -78.226
flat angles P-C4'-P energy: -63.688
tors. eta vs tors. theta energy: -106.668
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -1176.831581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.831581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.727095 (E_RNA)
where:
Base-Base interactions energy: -850.458
where: short stacking energy: -341.170
Base-Backbone interact. energy: -0.703
local terms energy: -326.566844
where:
bonds (distance) C4'-P energy: -60.882
bonds (distance) P-C4' energy: -55.796
flat angles C4'-P-C4' energy: -74.378
flat angles P-C4'-P energy: -49.234
tors. eta vs tors. theta energy: -86.277
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -1155.016427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.016427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.364240 (E_RNA)
where:
Base-Base interactions energy: -798.038
where: short stacking energy: -333.955
Base-Backbone interact. energy: -0.671
local terms energy: -356.655974
where:
bonds (distance) C4'-P energy: -68.148
bonds (distance) P-C4' energy: -66.451
flat angles C4'-P-C4' energy: -74.111
flat angles P-C4'-P energy: -49.156
tors. eta vs tors. theta energy: -98.790
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -1078.358616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.358616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.787112 (E_RNA)
where:
Base-Base interactions energy: -735.417
where: short stacking energy: -315.767
Base-Backbone interact. energy: 0.308
local terms energy: -343.677907
where:
bonds (distance) C4'-P energy: -76.733
bonds (distance) P-C4' energy: -60.764
flat angles C4'-P-C4' energy: -72.655
flat angles P-C4'-P energy: -43.483
tors. eta vs tors. theta energy: -90.043
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -924.773708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.773708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.694563 (E_RNA)
where:
Base-Base interactions energy: -640.920
where: short stacking energy: -271.926
Base-Backbone interact. energy: -0.457
local terms energy: -284.317368
where:
bonds (distance) C4'-P energy: -50.319
bonds (distance) P-C4' energy: -53.662
flat angles C4'-P-C4' energy: -60.534
flat angles P-C4'-P energy: -44.032
tors. eta vs tors. theta energy: -75.771
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -880.159429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.159429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.031594 (E_RNA)
where:
Base-Base interactions energy: -583.411
where: short stacking energy: -259.076
Base-Backbone interact. energy: -0.905
local terms energy: -296.715833
where:
bonds (distance) C4'-P energy: -58.827
bonds (distance) P-C4' energy: -63.318
flat angles C4'-P-C4' energy: -64.107
flat angles P-C4'-P energy: -42.056
tors. eta vs tors. theta energy: -68.408
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -825.738006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.738006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.962299 (E_RNA)
where:
Base-Base interactions energy: -556.462
where: short stacking energy: -245.519
Base-Backbone interact. energy: -0.557
local terms energy: -271.500299
where:
bonds (distance) C4'-P energy: -48.271
bonds (distance) P-C4' energy: -57.949
flat angles C4'-P-C4' energy: -64.995
flat angles P-C4'-P energy: -37.410
tors. eta vs tors. theta energy: -62.875
Dist. restrs. and SS energy: 1.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -755.019600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.019600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.467570 (E_RNA)
where:
Base-Base interactions energy: -521.551
where: short stacking energy: -221.258
Base-Backbone interact. energy: -1.681
local terms energy: -234.235887
where:
bonds (distance) C4'-P energy: -47.003
bonds (distance) P-C4' energy: -51.855
flat angles C4'-P-C4' energy: -53.732
flat angles P-C4'-P energy: -28.110
tors. eta vs tors. theta energy: -53.536
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: 9, replica: 5
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -768.727475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.727475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.633357 (E_RNA)
where:
Base-Base interactions energy: -515.805
where: short stacking energy: -203.010
Base-Backbone interact. energy: 3.332
local terms energy: -257.160023
where:
bonds (distance) C4'-P energy: -55.366
bonds (distance) P-C4' energy: -61.463
flat angles C4'-P-C4' energy: -55.254
flat angles P-C4'-P energy: -37.800
tors. eta vs tors. theta energy: -47.277
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -758.292422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.292422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.985124 (E_RNA)
where:
Base-Base interactions energy: -513.314
where: short stacking energy: -217.922
Base-Backbone interact. energy: 0.601
local terms energy: -246.272443
where:
bonds (distance) C4'-P energy: -45.736
bonds (distance) P-C4' energy: -52.707
flat angles C4'-P-C4' energy: -69.324
flat angles P-C4'-P energy: -30.154
tors. eta vs tors. theta energy: -48.352
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -1164.614119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.614119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.407784 (E_RNA)
where:
Base-Base interactions energy: -813.803
where: short stacking energy: -351.629
Base-Backbone interact. energy: -0.372
local terms energy: -351.232801
where:
bonds (distance) C4'-P energy: -71.537
bonds (distance) P-C4' energy: -66.387
flat angles C4'-P-C4' energy: -69.386
flat angles P-C4'-P energy: -54.688
tors. eta vs tors. theta energy: -89.235
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -1159.768977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.768977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.389911 (E_RNA)
where:
Base-Base interactions energy: -819.716
where: short stacking energy: -324.687
Base-Backbone interact. energy: -0.105
local terms energy: -340.568885
where:
bonds (distance) C4'-P energy: -66.277
bonds (distance) P-C4' energy: -63.321
flat angles C4'-P-C4' energy: -76.061
flat angles P-C4'-P energy: -50.403
tors. eta vs tors. theta energy: -84.508
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -1153.242399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.242399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.510247 (E_RNA)
where:
Base-Base interactions energy: -805.555
where: short stacking energy: -331.010
Base-Backbone interact. energy: -0.493
local terms energy: -347.461905
where:
bonds (distance) C4'-P energy: -61.263
bonds (distance) P-C4' energy: -57.912
flat angles C4'-P-C4' energy: -83.216
flat angles P-C4'-P energy: -42.565
tors. eta vs tors. theta energy: -102.505
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -1036.408670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.408670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.556065 (E_RNA)
where:
Base-Base interactions energy: -731.141
where: short stacking energy: -307.082
Base-Backbone interact. energy: -1.688
local terms energy: -303.726538
where:
bonds (distance) C4'-P energy: -52.898
bonds (distance) P-C4' energy: -61.695
flat angles C4'-P-C4' energy: -66.338
flat angles P-C4'-P energy: -42.092
tors. eta vs tors. theta energy: -80.703
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -952.190477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.190477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.669713 (E_RNA)
where:
Base-Base interactions energy: -649.742
where: short stacking energy: -280.720
Base-Backbone interact. energy: -1.005
local terms energy: -303.406488
where:
bonds (distance) C4'-P energy: -74.827
bonds (distance) P-C4' energy: -54.384
flat angles C4'-P-C4' energy: -69.326
flat angles P-C4'-P energy: -46.966
tors. eta vs tors. theta energy: -57.904
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -848.349175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.349175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.764765 (E_RNA)
where:
Base-Base interactions energy: -542.254
where: short stacking energy: -250.017
Base-Backbone interact. energy: -0.605
local terms energy: -305.906044
where:
bonds (distance) C4'-P energy: -59.376
bonds (distance) P-C4' energy: -61.957
flat angles C4'-P-C4' energy: -67.661
flat angles P-C4'-P energy: -48.271
tors. eta vs tors. theta energy: -68.642
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -847.139621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.139621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.746985 (E_RNA)
where:
Base-Base interactions energy: -577.081
where: short stacking energy: -257.402
Base-Backbone interact. energy: 0.550
local terms energy: -272.612874
where:
bonds (distance) C4'-P energy: -52.204
bonds (distance) P-C4' energy: -52.058
flat angles C4'-P-C4' energy: -56.134
flat angles P-C4'-P energy: -43.896
tors. eta vs tors. theta energy: -68.320
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -789.244743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.244743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.823254 (E_RNA)
where:
Base-Base interactions energy: -522.358
where: short stacking energy: -242.400
Base-Backbone interact. energy: 0.517
local terms energy: -270.469681
where:
bonds (distance) C4'-P energy: -59.059
bonds (distance) P-C4' energy: -48.507
flat angles C4'-P-C4' energy: -62.804
flat angles P-C4'-P energy: -43.903
tors. eta vs tors. theta energy: -56.196
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -797.280734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.280734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.169798 (E_RNA)
where:
Base-Base interactions energy: -530.012
where: short stacking energy: -238.198
Base-Backbone interact. energy: 0.652
local terms energy: -269.809277
where:
bonds (distance) C4'-P energy: -54.208
bonds (distance) P-C4' energy: -60.013
flat angles C4'-P-C4' energy: -63.628
flat angles P-C4'-P energy: -42.574
tors. eta vs tors. theta energy: -49.386
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: 10, replica: 5
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -769.843877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.843877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.925737 (E_RNA)
where:
Base-Base interactions energy: -529.640
where: short stacking energy: -210.919
Base-Backbone interact. energy: 3.130
local terms energy: -244.415587
where:
bonds (distance) C4'-P energy: -51.672
bonds (distance) P-C4' energy: -65.861
flat angles C4'-P-C4' energy: -43.055
flat angles P-C4'-P energy: -40.593
tors. eta vs tors. theta energy: -43.234
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -1187.353553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.353553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.522461 (E_RNA)
where:
Base-Base interactions energy: -805.134
where: short stacking energy: -354.377
Base-Backbone interact. energy: -1.587
local terms energy: -380.801768
where:
bonds (distance) C4'-P energy: -71.160
bonds (distance) P-C4' energy: -72.828
flat angles C4'-P-C4' energy: -83.393
flat angles P-C4'-P energy: -51.783
tors. eta vs tors. theta energy: -101.638
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -1177.275557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.275557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.489905 (E_RNA)
where:
Base-Base interactions energy: -809.282
where: short stacking energy: -350.961
Base-Backbone interact. energy: -1.530
local terms energy: -366.677952
where:
bonds (distance) C4'-P energy: -69.112
bonds (distance) P-C4' energy: -56.375
flat angles C4'-P-C4' energy: -79.335
flat angles P-C4'-P energy: -55.746
tors. eta vs tors. theta energy: -106.110
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -1140.747846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.747846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.208907 (E_RNA)
where:
Base-Base interactions energy: -813.235
where: short stacking energy: -328.933
Base-Backbone interact. energy: -0.319
local terms energy: -327.654617
where:
bonds (distance) C4'-P energy: -59.798
bonds (distance) P-C4' energy: -61.878
flat angles C4'-P-C4' energy: -64.862
flat angles P-C4'-P energy: -53.382
tors. eta vs tors. theta energy: -87.734
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -1045.480760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.480760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.385464 (E_RNA)
where:
Base-Base interactions energy: -706.927
where: short stacking energy: -280.762
Base-Backbone interact. energy: -1.515
local terms energy: -337.943137
where:
bonds (distance) C4'-P energy: -69.205
bonds (distance) P-C4' energy: -71.105
flat angles C4'-P-C4' energy: -75.102
flat angles P-C4'-P energy: -39.490
tors. eta vs tors. theta energy: -83.042
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -912.776270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.776270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.278532 (E_RNA)
where:
Base-Base interactions energy: -616.203
where: short stacking energy: -261.986
Base-Backbone interact. energy: -2.475
local terms energy: -298.762974
where:
bonds (distance) C4'-P energy: -59.834
bonds (distance) P-C4' energy: -69.290
flat angles C4'-P-C4' energy: -62.236
flat angles P-C4'-P energy: -48.934
tors. eta vs tors. theta energy: -58.469
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.162 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -861.985974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.985974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.729622 (E_RNA)
where:
Base-Base interactions energy: -568.818
where: short stacking energy: -257.045
Base-Backbone interact. energy: -2.052
local terms energy: -293.030219
where:
bonds (distance) C4'-P energy: -53.507
bonds (distance) P-C4' energy: -55.716
flat angles C4'-P-C4' energy: -66.340
flat angles P-C4'-P energy: -54.719
tors. eta vs tors. theta energy: -62.749
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -857.091585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.091585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.176066 (E_RNA)
where:
Base-Base interactions energy: -581.737
where: short stacking energy: -274.381
Base-Backbone interact. energy: 0.701
local terms energy: -277.140278
where:
bonds (distance) C4'-P energy: -52.430
bonds (distance) P-C4' energy: -55.716
flat angles C4'-P-C4' energy: -61.481
flat angles P-C4'-P energy: -45.834
tors. eta vs tors. theta energy: -61.679
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -775.583191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.583191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.343619 (E_RNA)
where:
Base-Base interactions energy: -491.866
where: short stacking energy: -219.338
Base-Backbone interact. energy: -2.471
local terms energy: -284.006813
where:
bonds (distance) C4'-P energy: -55.257
bonds (distance) P-C4' energy: -57.350
flat angles C4'-P-C4' energy: -67.698
flat angles P-C4'-P energy: -48.753
tors. eta vs tors. theta energy: -54.949
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: 9, replica: 9
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -776.057657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.057657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.834907 (E_RNA)
where:
Base-Base interactions energy: -503.790
where: short stacking energy: -201.311
Base-Backbone interact. energy: -1.234
local terms energy: -271.810686
where:
bonds (distance) C4'-P energy: -62.203
bonds (distance) P-C4' energy: -57.454
flat angles C4'-P-C4' energy: -56.406
flat angles P-C4'-P energy: -37.890
tors. eta vs tors. theta energy: -57.857
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -759.622418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.622418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.685171 (E_RNA)
where:
Base-Base interactions energy: -516.285
where: short stacking energy: -214.338
Base-Backbone interact. energy: 1.716
local terms energy: -246.116313
where:
bonds (distance) C4'-P energy: -53.470
bonds (distance) P-C4' energy: -66.990
flat angles C4'-P-C4' energy: -53.939
flat angles P-C4'-P energy: -34.147
tors. eta vs tors. theta energy: -37.570
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -1194.114166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.114166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.454635 (E_RNA)
where:
Base-Base interactions energy: -839.095
where: short stacking energy: -340.137
Base-Backbone interact. energy: -1.139
local terms energy: -354.220948
where:
bonds (distance) C4'-P energy: -63.055
bonds (distance) P-C4' energy: -74.157
flat angles C4'-P-C4' energy: -68.918
flat angles P-C4'-P energy: -54.391
tors. eta vs tors. theta energy: -93.700
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -1176.358094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.358094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.088628 (E_RNA)
where:
Base-Base interactions energy: -801.951
where: short stacking energy: -344.573
Base-Backbone interact. energy: -1.726
local terms energy: -373.411628
where:
bonds (distance) C4'-P energy: -80.207
bonds (distance) P-C4' energy: -67.420
flat angles C4'-P-C4' energy: -75.287
flat angles P-C4'-P energy: -53.548
tors. eta vs tors. theta energy: -96.950
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -1120.911562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.911562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.152068 (E_RNA)
where:
Base-Base interactions energy: -799.550
where: short stacking energy: -311.521
Base-Backbone interact. energy: 0.493
local terms energy: -322.095317
where:
bonds (distance) C4'-P energy: -60.913
bonds (distance) P-C4' energy: -73.075
flat angles C4'-P-C4' energy: -68.760
flat angles P-C4'-P energy: -37.325
tors. eta vs tors. theta energy: -82.022
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -1040.669537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.669537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.873989 (E_RNA)
where:
Base-Base interactions energy: -725.183
where: short stacking energy: -299.924
Base-Backbone interact. energy: -1.043
local terms energy: -314.718411
where:
bonds (distance) C4'-P energy: -59.108
bonds (distance) P-C4' energy: -60.344
flat angles C4'-P-C4' energy: -72.730
flat angles P-C4'-P energy: -38.364
tors. eta vs tors. theta energy: -84.173
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -925.387562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.387562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.995873 (E_RNA)
where:
Base-Base interactions energy: -612.366
where: short stacking energy: -273.407
Base-Backbone interact. energy: -0.492
local terms energy: -313.137084
where:
bonds (distance) C4'-P energy: -58.036
bonds (distance) P-C4' energy: -64.670
flat angles C4'-P-C4' energy: -69.855
flat angles P-C4'-P energy: -50.467
tors. eta vs tors. theta energy: -70.109
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -848.094991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.094991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.382192 (E_RNA)
where:
Base-Base interactions energy: -571.119
where: short stacking energy: -251.328
Base-Backbone interact. energy: 0.479
local terms energy: -281.166120
where:
bonds (distance) C4'-P energy: -52.080
bonds (distance) P-C4' energy: -62.446
flat angles C4'-P-C4' energy: -64.301
flat angles P-C4'-P energy: -43.183
tors. eta vs tors. theta energy: -59.156
Dist. restrs. and SS energy: 2.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -824.554664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.554664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.695478 (E_RNA)
where:
Base-Base interactions energy: -511.887
where: short stacking energy: -219.417
Base-Backbone interact. energy: 0.544
local terms energy: -315.351683
where:
bonds (distance) C4'-P energy: -70.058
bonds (distance) P-C4' energy: -65.185
flat angles C4'-P-C4' energy: -75.401
flat angles P-C4'-P energy: -50.826
tors. eta vs tors. theta energy: -53.882
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: 8, replica: 3
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -776.596106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.596106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.734106 (E_RNA)
where:
Base-Base interactions energy: -513.215
where: short stacking energy: -218.670
Base-Backbone interact. energy: -0.046
local terms energy: -268.472749
where:
bonds (distance) C4'-P energy: -55.194
bonds (distance) P-C4' energy: -58.768
flat angles C4'-P-C4' energy: -65.102
flat angles P-C4'-P energy: -39.204
tors. eta vs tors. theta energy: -50.204
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: 5
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -771.958452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.958452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.478428 (E_RNA)
where:
Base-Base interactions energy: -521.129
where: short stacking energy: -231.712
Base-Backbone interact. energy: 0.664
local terms energy: -252.013616
where:
bonds (distance) C4'-P energy: -35.964
bonds (distance) P-C4' energy: -59.417
flat angles C4'-P-C4' energy: -64.450
flat angles P-C4'-P energy: -46.521
tors. eta vs tors. theta energy: -45.661
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -789.693272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.693272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.063325 (E_RNA)
where:
Base-Base interactions energy: -533.410
where: short stacking energy: -228.052
Base-Backbone interact. energy: -1.182
local terms energy: -255.471590
where:
bonds (distance) C4'-P energy: -47.011
bonds (distance) P-C4' energy: -58.966
flat angles C4'-P-C4' energy: -66.954
flat angles P-C4'-P energy: -37.533
tors. eta vs tors. theta energy: -45.008
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -1203.953113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.953113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.571765 (E_RNA)
where:
Base-Base interactions energy: -841.698
where: short stacking energy: -363.008
Base-Backbone interact. energy: 1.416
local terms energy: -364.290146
where:
bonds (distance) C4'-P energy: -72.070
bonds (distance) P-C4' energy: -71.637
flat angles C4'-P-C4' energy: -68.669
flat angles P-C4'-P energy: -52.473
tors. eta vs tors. theta energy: -99.441
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -1180.631517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.631517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.941018 (E_RNA)
where:
Base-Base interactions energy: -822.481
where: short stacking energy: -357.845
Base-Backbone interact. energy: -1.202
local terms energy: -357.258111
where:
bonds (distance) C4'-P energy: -63.686
bonds (distance) P-C4' energy: -60.340
flat angles C4'-P-C4' energy: -77.725
flat angles P-C4'-P energy: -49.250
tors. eta vs tors. theta energy: -106.257
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -1152.170161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.170161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.294589 (E_RNA)
where:
Base-Base interactions energy: -820.388
where: short stacking energy: -330.387
Base-Backbone interact. energy: -0.647
local terms energy: -331.260247
where:
bonds (distance) C4'-P energy: -59.705
bonds (distance) P-C4' energy: -61.456
flat angles C4'-P-C4' energy: -77.216
flat angles P-C4'-P energy: -50.295
tors. eta vs tors. theta energy: -82.589
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -1058.382438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.382438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.908281 (E_RNA)
where:
Base-Base interactions energy: -726.749
where: short stacking energy: -298.886
Base-Backbone interact. energy: -0.180
local terms energy: -331.980129
where:
bonds (distance) C4'-P energy: -62.921
bonds (distance) P-C4' energy: -54.736
flat angles C4'-P-C4' energy: -68.186
flat angles P-C4'-P energy: -54.766
tors. eta vs tors. theta energy: -91.370
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -913.439795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.439795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.769827 (E_RNA)
where:
Base-Base interactions energy: -607.302
where: short stacking energy: -271.575
Base-Backbone interact. energy: -1.138
local terms energy: -305.330649
where:
bonds (distance) C4'-P energy: -65.071
bonds (distance) P-C4' energy: -63.798
flat angles C4'-P-C4' energy: -72.644
flat angles P-C4'-P energy: -41.235
tors. eta vs tors. theta energy: -62.583
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -854.587009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.587009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.587789 (E_RNA)
where:
Base-Base interactions energy: -575.006
where: short stacking energy: -265.164
Base-Backbone interact. energy: -1.112
local terms energy: -280.542187
where:
bonds (distance) C4'-P energy: -40.118
bonds (distance) P-C4' energy: -60.168
flat angles C4'-P-C4' energy: -64.455
flat angles P-C4'-P energy: -48.869
tors. eta vs tors. theta energy: -66.932
Dist. restrs. and SS energy: 2.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -828.963135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.963135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.403942 (E_RNA)
where:
Base-Base interactions energy: -542.483
where: short stacking energy: -233.862
Base-Backbone interact. energy: -1.100
local terms energy: -285.821315
where:
bonds (distance) C4'-P energy: -65.524
bonds (distance) P-C4' energy: -59.150
flat angles C4'-P-C4' energy: -62.428
flat angles P-C4'-P energy: -43.468
tors. eta vs tors. theta energy: -55.251
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -818.459716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.459716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.168907 (E_RNA)
where:
Base-Base interactions energy: -528.384
where: short stacking energy: -227.627
Base-Backbone interact. energy: -0.532
local terms energy: -290.252621
where:
bonds (distance) C4'-P energy: -65.259
bonds (distance) P-C4' energy: -71.616
flat angles C4'-P-C4' energy: -67.896
flat angles P-C4'-P energy: -37.545
tors. eta vs tors. theta energy: -47.936
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -725.404308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.404308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.314412 (E_RNA)
where:
Base-Base interactions energy: -500.946
where: short stacking energy: -224.831
Base-Backbone interact. energy: 0.341
local terms energy: -231.955755
where:
bonds (distance) C4'-P energy: -48.601
bonds (distance) P-C4' energy: -53.778
flat angles C4'-P-C4' energy: -40.035
flat angles P-C4'-P energy: -49.432
tors. eta vs tors. theta energy: -40.111
Dist. restrs. and SS energy: 4.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -806.106743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.106743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.842756 (E_RNA)
where:
Base-Base interactions energy: -534.103
where: short stacking energy: -223.845
Base-Backbone interact. energy: -0.568
local terms energy: -272.172106
where:
bonds (distance) C4'-P energy: -62.748
bonds (distance) P-C4' energy: -55.421
flat angles C4'-P-C4' energy: -60.033
flat angles P-C4'-P energy: -43.913
tors. eta vs tors. theta energy: -50.057
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -1183.869121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.869121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.263766 (E_RNA)
where:
Base-Base interactions energy: -816.269
where: short stacking energy: -354.643
Base-Backbone interact. energy: -0.689
local terms energy: -367.306298
where:
bonds (distance) C4'-P energy: -72.215
bonds (distance) P-C4' energy: -68.153
flat angles C4'-P-C4' energy: -71.987
flat angles P-C4'-P energy: -53.056
tors. eta vs tors. theta energy: -101.895
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: 2
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -1172.388779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.388779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.668537 (E_RNA)
where:
Base-Base interactions energy: -820.142
where: short stacking energy: -337.556
Base-Backbone interact. energy: -1.415
local terms energy: -351.112126
where:
bonds (distance) C4'-P energy: -66.510
bonds (distance) P-C4' energy: -67.904
flat angles C4'-P-C4' energy: -65.318
flat angles P-C4'-P energy: -56.787
tors. eta vs tors. theta energy: -94.593
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -1150.173906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.173906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.585298 (E_RNA)
where:
Base-Base interactions energy: -791.315
where: short stacking energy: -343.940
Base-Backbone interact. energy: -1.465
local terms energy: -358.805287
where:
bonds (distance) C4'-P energy: -72.721
bonds (distance) P-C4' energy: -58.159
flat angles C4'-P-C4' energy: -77.464
flat angles P-C4'-P energy: -51.735
tors. eta vs tors. theta energy: -98.726
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: 4, replica: 6
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -1049.580764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.580764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.289438 (E_RNA)
where:
Base-Base interactions energy: -725.618
where: short stacking energy: -308.320
Base-Backbone interact. energy: -1.171
local terms energy: -323.500715
where:
bonds (distance) C4'-P energy: -64.010
bonds (distance) P-C4' energy: -53.575
flat angles C4'-P-C4' energy: -73.991
flat angles P-C4'-P energy: -47.008
tors. eta vs tors. theta energy: -84.916
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -910.081392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.081392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.556291 (E_RNA)
where:
Base-Base interactions energy: -609.457
where: short stacking energy: -256.845
Base-Backbone interact. energy: -0.785
local terms energy: -300.313883
where:
bonds (distance) C4'-P energy: -60.012
bonds (distance) P-C4' energy: -63.404
flat angles C4'-P-C4' energy: -62.088
flat angles P-C4'-P energy: -49.638
tors. eta vs tors. theta energy: -65.172
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -847.306705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.306705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.572170 (E_RNA)
where:
Base-Base interactions energy: -548.156
where: short stacking energy: -234.640
Base-Backbone interact. energy: -0.640
local terms energy: -299.775626
where:
bonds (distance) C4'-P energy: -59.881
bonds (distance) P-C4' energy: -71.161
flat angles C4'-P-C4' energy: -73.289
flat angles P-C4'-P energy: -44.618
tors. eta vs tors. theta energy: -50.826
Dist. restrs. and SS energy: 1.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -843.946097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.946097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.406701 (E_RNA)
where:
Base-Base interactions energy: -566.039
where: short stacking energy: -242.361
Base-Backbone interact. energy: 1.101
local terms energy: -279.468777
where:
bonds (distance) C4'-P energy: -52.928
bonds (distance) P-C4' energy: -65.244
flat angles C4'-P-C4' energy: -58.860
flat angles P-C4'-P energy: -43.826
tors. eta vs tors. theta energy: -58.611
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -815.426703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.426703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.014847 (E_RNA)
where:
Base-Base interactions energy: -540.440
where: short stacking energy: -245.371
Base-Backbone interact. energy: -0.878
local terms energy: -274.696586
where:
bonds (distance) C4'-P energy: -51.454
bonds (distance) P-C4' energy: -68.982
flat angles C4'-P-C4' energy: -54.112
flat angles P-C4'-P energy: -40.765
tors. eta vs tors. theta energy: -59.383
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -793.961467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.961467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.324832 (E_RNA)
where:
Base-Base interactions energy: -536.618
where: short stacking energy: -227.735
Base-Backbone interact. energy: -1.756
local terms energy: -255.950935
where:
bonds (distance) C4'-P energy: -56.649
bonds (distance) P-C4' energy: -60.663
flat angles C4'-P-C4' energy: -53.765
flat angles P-C4'-P energy: -36.844
tors. eta vs tors. theta energy: -48.030
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -677.341671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.341671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.277963 (E_RNA)
where:
Base-Base interactions energy: -460.543
where: short stacking energy: -193.693
Base-Backbone interact. energy: 3.641
local terms energy: -223.375736
where:
bonds (distance) C4'-P energy: -47.596
bonds (distance) P-C4' energy: -55.440
flat angles C4'-P-C4' energy: -43.929
flat angles P-C4'-P energy: -37.849
tors. eta vs tors. theta energy: -38.561
Dist. restrs. and SS energy: 2.936 (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: 8
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -1179.674068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.674068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.814189 (E_RNA)
where:
Base-Base interactions energy: -814.234
where: short stacking energy: -351.169
Base-Backbone interact. energy: -1.780
local terms energy: -363.800583
where:
bonds (distance) C4'-P energy: -68.469
bonds (distance) P-C4' energy: -64.052
flat angles C4'-P-C4' energy: -81.775
flat angles P-C4'-P energy: -54.546
tors. eta vs tors. theta energy: -94.958
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -1200.764902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.764902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.006641 (E_RNA)
where:
Base-Base interactions energy: -839.352
where: short stacking energy: -331.537
Base-Backbone interact. energy: -0.353
local terms energy: -361.301253
where:
bonds (distance) C4'-P energy: -71.987
bonds (distance) P-C4' energy: -68.718
flat angles C4'-P-C4' energy: -70.806
flat angles P-C4'-P energy: -54.635
tors. eta vs tors. theta energy: -95.155
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -1154.890192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.890192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.627455 (E_RNA)
where:
Base-Base interactions energy: -795.662
where: short stacking energy: -350.526
Base-Backbone interact. energy: 0.035
local terms energy: -360.000887
where:
bonds (distance) C4'-P energy: -61.684
bonds (distance) P-C4' energy: -65.123
flat angles C4'-P-C4' energy: -76.202
flat angles P-C4'-P energy: -58.470
tors. eta vs tors. theta energy: -98.522
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -1067.014236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.014236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.955620 (E_RNA)
where:
Base-Base interactions energy: -729.419
where: short stacking energy: -317.262
Base-Backbone interact. energy: -1.491
local terms energy: -337.046041
where:
bonds (distance) C4'-P energy: -66.297
bonds (distance) P-C4' energy: -66.284
flat angles C4'-P-C4' energy: -74.860
flat angles P-C4'-P energy: -40.298
tors. eta vs tors. theta energy: -89.307
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -897.307856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.307856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.301454 (E_RNA)
where:
Base-Base interactions energy: -612.498
where: short stacking energy: -257.932
Base-Backbone interact. energy: -0.341
local terms energy: -285.462289
where:
bonds (distance) C4'-P energy: -56.884
bonds (distance) P-C4' energy: -62.194
flat angles C4'-P-C4' energy: -51.116
flat angles P-C4'-P energy: -50.188
tors. eta vs tors. theta energy: -65.081
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -858.873519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.873519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.162890 (E_RNA)
where:
Base-Base interactions energy: -579.408
where: short stacking energy: -273.205
Base-Backbone interact. energy: -0.697
local terms energy: -279.057173
where:
bonds (distance) C4'-P energy: -57.843
bonds (distance) P-C4' energy: -42.457
flat angles C4'-P-C4' energy: -64.159
flat angles P-C4'-P energy: -46.422
tors. eta vs tors. theta energy: -68.176
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -875.471700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.471700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.186799 (E_RNA)
where:
Base-Base interactions energy: -573.465
where: short stacking energy: -261.274
Base-Backbone interact. energy: -0.994
local terms energy: -301.727812
where:
bonds (distance) C4'-P energy: -68.498
bonds (distance) P-C4' energy: -51.993
flat angles C4'-P-C4' energy: -78.002
flat angles P-C4'-P energy: -44.483
tors. eta vs tors. theta energy: -58.751
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -833.538178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.538178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.006676 (E_RNA)
where:
Base-Base interactions energy: -534.441
where: short stacking energy: -246.104
Base-Backbone interact. energy: -1.262
local terms energy: -298.526865
where:
bonds (distance) C4'-P energy: -57.738
bonds (distance) P-C4' energy: -64.916
flat angles C4'-P-C4' energy: -70.827
flat angles P-C4'-P energy: -41.669
tors. eta vs tors. theta energy: -63.377
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -797.939058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.939058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.881665 (E_RNA)
where:
Base-Base interactions energy: -542.663
where: short stacking energy: -226.621
Base-Backbone interact. energy: -1.073
local terms energy: -255.144983
where:
bonds (distance) C4'-P energy: -54.002
bonds (distance) P-C4' energy: -48.228
flat angles C4'-P-C4' energy: -61.469
flat angles P-C4'-P energy: -35.586
tors. eta vs tors. theta energy: -55.860
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -687.000824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.000824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.459580 (E_RNA)
where:
Base-Base interactions energy: -475.664
where: short stacking energy: -214.200
Base-Backbone interact. energy: 2.343
local terms energy: -215.138901
where:
bonds (distance) C4'-P energy: -45.354
bonds (distance) P-C4' energy: -44.519
flat angles C4'-P-C4' energy: -48.168
flat angles P-C4'-P energy: -39.569
tors. eta vs tors. theta energy: -37.529
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: 1, replica: 2
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -1183.618598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.618598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.206393 (E_RNA)
where:
Base-Base interactions energy: -834.738
where: short stacking energy: -351.899
Base-Backbone interact. energy: -1.847
local terms energy: -347.620609
where:
bonds (distance) C4'-P energy: -63.741
bonds (distance) P-C4' energy: -59.663
flat angles C4'-P-C4' energy: -77.756
flat angles P-C4'-P energy: -54.641
tors. eta vs tors. theta energy: -91.820
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -1156.079767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.079767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.770753 (E_RNA)
where:
Base-Base interactions energy: -799.096
where: short stacking energy: -346.008
Base-Backbone interact. energy: -0.106
local terms energy: -357.568562
where:
bonds (distance) C4'-P energy: -66.365
bonds (distance) P-C4' energy: -72.956
flat angles C4'-P-C4' energy: -67.530
flat angles P-C4'-P energy: -55.001
tors. eta vs tors. theta energy: -95.718
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -1119.635206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.635206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.204195 (E_RNA)
where:
Base-Base interactions energy: -770.971
where: short stacking energy: -325.719
Base-Backbone interact. energy: -1.629
local terms energy: -347.604044
where:
bonds (distance) C4'-P energy: -53.731
bonds (distance) P-C4' energy: -71.167
flat angles C4'-P-C4' energy: -74.110
flat angles P-C4'-P energy: -51.772
tors. eta vs tors. theta energy: -96.825
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -1065.656335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.656335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.840353 (E_RNA)
where:
Base-Base interactions energy: -747.485
where: short stacking energy: -307.498
Base-Backbone interact. energy: 2.126
local terms energy: -320.480952
where:
bonds (distance) C4'-P energy: -61.546
bonds (distance) P-C4' energy: -67.362
flat angles C4'-P-C4' energy: -66.605
flat angles P-C4'-P energy: -44.024
tors. eta vs tors. theta energy: -80.943
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -908.437873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.437873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.249910 (E_RNA)
where:
Base-Base interactions energy: -598.972
where: short stacking energy: -264.703
Base-Backbone interact. energy: -0.746
local terms energy: -309.532313
where:
bonds (distance) C4'-P energy: -67.305
bonds (distance) P-C4' energy: -52.444
flat angles C4'-P-C4' energy: -72.308
flat angles P-C4'-P energy: -46.655
tors. eta vs tors. theta energy: -70.821
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -860.299411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.299411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.996956 (E_RNA)
where:
Base-Base interactions energy: -549.907
where: short stacking energy: -251.493
Base-Backbone interact. energy: -0.479
local terms energy: -310.610238
where:
bonds (distance) C4'-P energy: -50.993
bonds (distance) P-C4' energy: -63.778
flat angles C4'-P-C4' energy: -74.534
flat angles P-C4'-P energy: -51.149
tors. eta vs tors. theta energy: -70.156
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -834.104119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.104119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.590587 (E_RNA)
where:
Base-Base interactions energy: -546.295
where: short stacking energy: -245.363
Base-Backbone interact. energy: 0.716
local terms energy: -289.010936
where:
bonds (distance) C4'-P energy: -53.754
bonds (distance) P-C4' energy: -70.726
flat angles C4'-P-C4' energy: -63.375
flat angles P-C4'-P energy: -44.208
tors. eta vs tors. theta energy: -56.948
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -807.714763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.714763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.488884 (E_RNA)
where:
Base-Base interactions energy: -543.262
where: short stacking energy: -246.716
Base-Backbone interact. energy: -1.413
local terms energy: -273.187781
where:
bonds (distance) C4'-P energy: -43.408
bonds (distance) P-C4' energy: -63.469
flat angles C4'-P-C4' energy: -69.150
flat angles P-C4'-P energy: -38.655
tors. eta vs tors. theta energy: -58.505
Dist. restrs. and SS energy: 8.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -780.627762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.627762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.137739 (E_RNA)
where:
Base-Base interactions energy: -515.993
where: short stacking energy: -216.191
Base-Backbone interact. energy: -0.701
local terms energy: -264.443461
where:
bonds (distance) C4'-P energy: -52.090
bonds (distance) P-C4' energy: -67.413
flat angles C4'-P-C4' energy: -68.908
flat angles P-C4'-P energy: -28.553
tors. eta vs tors. theta energy: -47.481
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -693.289883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.289883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.275234 (E_RNA)
where:
Base-Base interactions energy: -440.813
where: short stacking energy: -189.845
Base-Backbone interact. energy: 0.445
local terms energy: -259.232379
where:
bonds (distance) C4'-P energy: -60.151
bonds (distance) P-C4' energy: -67.295
flat angles C4'-P-C4' energy: -58.304
flat angles P-C4'-P energy: -27.950
tors. eta vs tors. theta energy: -45.532
Dist. restrs. and SS energy: 2.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.326 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -1193.279834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.279834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.373621 (E_RNA)
where:
Base-Base interactions energy: -838.179
where: short stacking energy: -342.747
Base-Backbone interact. energy: -0.205
local terms energy: -354.989444
where:
bonds (distance) C4'-P energy: -58.783
bonds (distance) P-C4' energy: -72.525
flat angles C4'-P-C4' energy: -74.572
flat angles P-C4'-P energy: -53.548
tors. eta vs tors. theta energy: -95.562
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -1181.512330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.512330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.857651 (E_RNA)
where:
Base-Base interactions energy: -808.232
where: short stacking energy: -341.308
Base-Backbone interact. energy: 0.110
local terms energy: -373.735656
where:
bonds (distance) C4'-P energy: -63.536
bonds (distance) P-C4' energy: -71.677
flat angles C4'-P-C4' energy: -79.509
flat angles P-C4'-P energy: -65.559
tors. eta vs tors. theta energy: -93.455
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -1124.010927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.010927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.617608 (E_RNA)
where:
Base-Base interactions energy: -768.358
where: short stacking energy: -331.341
Base-Backbone interact. energy: 1.008
local terms energy: -357.267384
where:
bonds (distance) C4'-P energy: -62.757
bonds (distance) P-C4' energy: -55.910
flat angles C4'-P-C4' energy: -81.847
flat angles P-C4'-P energy: -52.470
tors. eta vs tors. theta energy: -104.284
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -1048.978262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.978262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.637744 (E_RNA)
where:
Base-Base interactions energy: -716.029
where: short stacking energy: -322.999
Base-Backbone interact. energy: 1.339
local terms energy: -334.947905
where:
bonds (distance) C4'-P energy: -59.194
bonds (distance) P-C4' energy: -51.301
flat angles C4'-P-C4' energy: -77.252
flat angles P-C4'-P energy: -56.440
tors. eta vs tors. theta energy: -90.761
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -930.338917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.338917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.546085 (E_RNA)
where:
Base-Base interactions energy: -610.804
where: short stacking energy: -264.331
Base-Backbone interact. energy: -0.503
local terms energy: -319.238363
where:
bonds (distance) C4'-P energy: -60.228
bonds (distance) P-C4' energy: -66.253
flat angles C4'-P-C4' energy: -70.641
flat angles P-C4'-P energy: -57.617
tors. eta vs tors. theta energy: -64.499
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -861.090908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.090908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.768796 (E_RNA)
where:
Base-Base interactions energy: -561.633
where: short stacking energy: -268.203
Base-Backbone interact. energy: -1.423
local terms energy: -298.712900
where:
bonds (distance) C4'-P energy: -57.660
bonds (distance) P-C4' energy: -58.440
flat angles C4'-P-C4' energy: -73.283
flat angles P-C4'-P energy: -40.578
tors. eta vs tors. theta energy: -68.752
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -828.458985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.458985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.577779 (E_RNA)
where:
Base-Base interactions energy: -525.770
where: short stacking energy: -231.494
Base-Backbone interact. energy: -0.697
local terms energy: -303.111201
where:
bonds (distance) C4'-P energy: -68.632
bonds (distance) P-C4' energy: -60.674
flat angles C4'-P-C4' energy: -67.333
flat angles P-C4'-P energy: -39.155
tors. eta vs tors. theta energy: -67.317
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -796.006693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.006693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.755595 (E_RNA)
where:
Base-Base interactions energy: -537.892
where: short stacking energy: -226.449
Base-Backbone interact. energy: -0.427
local terms energy: -258.436799
where:
bonds (distance) C4'-P energy: -41.980
bonds (distance) P-C4' energy: -62.329
flat angles C4'-P-C4' energy: -68.713
flat angles P-C4'-P energy: -34.232
tors. eta vs tors. theta energy: -51.183
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -778.699400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.699400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.175938 (E_RNA)
where:
Base-Base interactions energy: -521.503
where: short stacking energy: -216.074
Base-Backbone interact. energy: -0.050
local terms energy: -258.387693
where:
bonds (distance) C4'-P energy: -62.848
bonds (distance) P-C4' energy: -52.084
flat angles C4'-P-C4' energy: -64.765
flat angles P-C4'-P energy: -31.981
tors. eta vs tors. theta energy: -46.709
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -703.645708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.645708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.512619 (E_RNA)
where:
Base-Base interactions energy: -460.487
where: short stacking energy: -208.285
Base-Backbone interact. energy: 0.488
local terms energy: -248.514203
where:
bonds (distance) C4'-P energy: -49.566
bonds (distance) P-C4' energy: -56.359
flat angles C4'-P-C4' energy: -49.421
flat angles P-C4'-P energy: -39.469
tors. eta vs tors. theta energy: -53.699
Dist. restrs. and SS energy: 4.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -1197.622151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.622151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.074808 (E_RNA)
where:
Base-Base interactions energy: -869.569
where: short stacking energy: -336.704
Base-Backbone interact. energy: 1.175
local terms energy: -329.680794
where:
bonds (distance) C4'-P energy: -57.138
bonds (distance) P-C4' energy: -66.358
flat angles C4'-P-C4' energy: -75.610
flat angles P-C4'-P energy: -42.468
tors. eta vs tors. theta energy: -88.106
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -1162.497152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.497152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.671143 (E_RNA)
where:
Base-Base interactions energy: -823.459
where: short stacking energy: -340.505
Base-Backbone interact. energy: -0.916
local terms energy: -338.296622
where:
bonds (distance) C4'-P energy: -58.888
bonds (distance) P-C4' energy: -65.277
flat angles C4'-P-C4' energy: -72.091
flat angles P-C4'-P energy: -44.865
tors. eta vs tors. theta energy: -97.175
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -1140.940684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.940684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.262391 (E_RNA)
where:
Base-Base interactions energy: -785.773
where: short stacking energy: -339.789
Base-Backbone interact. energy: -0.502
local terms energy: -354.988006
where:
bonds (distance) C4'-P energy: -57.133
bonds (distance) P-C4' energy: -71.617
flat angles C4'-P-C4' energy: -79.457
flat angles P-C4'-P energy: -56.158
tors. eta vs tors. theta energy: -90.624
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -1075.213040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.213040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.527355 (E_RNA)
where:
Base-Base interactions energy: -742.224
where: short stacking energy: -325.449
Base-Backbone interact. energy: -0.381
local terms energy: -332.923019
where:
bonds (distance) C4'-P energy: -68.934
bonds (distance) P-C4' energy: -63.592
flat angles C4'-P-C4' energy: -72.157
flat angles P-C4'-P energy: -43.214
tors. eta vs tors. theta energy: -85.025
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -923.262333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.262333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.742308 (E_RNA)
where:
Base-Base interactions energy: -633.762
where: short stacking energy: -266.543
Base-Backbone interact. energy: -1.406
local terms energy: -288.574334
where:
bonds (distance) C4'-P energy: -59.346
bonds (distance) P-C4' energy: -54.431
flat angles C4'-P-C4' energy: -55.814
flat angles P-C4'-P energy: -51.412
tors. eta vs tors. theta energy: -67.572
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -897.115893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.115893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.460332 (E_RNA)
where:
Base-Base interactions energy: -612.241
where: short stacking energy: -265.163
Base-Backbone interact. energy: 0.120
local terms energy: -285.392622
where:
bonds (distance) C4'-P energy: -58.133
bonds (distance) P-C4' energy: -55.889
flat angles C4'-P-C4' energy: -64.956
flat angles P-C4'-P energy: -40.179
tors. eta vs tors. theta energy: -66.236
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -830.020761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.020761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.003116 (E_RNA)
where:
Base-Base interactions energy: -562.121
where: short stacking energy: -266.477
Base-Backbone interact. energy: 0.497
local terms energy: -269.379130
where:
bonds (distance) C4'-P energy: -54.757
bonds (distance) P-C4' energy: -60.120
flat angles C4'-P-C4' energy: -56.227
flat angles P-C4'-P energy: -38.286
tors. eta vs tors. theta energy: -59.988
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -819.738113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.738113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.824869 (E_RNA)
where:
Base-Base interactions energy: -548.824
where: short stacking energy: -238.193
Base-Backbone interact. energy: -1.074
local terms energy: -270.927152
where:
bonds (distance) C4'-P energy: -54.088
bonds (distance) P-C4' energy: -60.356
flat angles C4'-P-C4' energy: -58.631
flat angles P-C4'-P energy: -44.766
tors. eta vs tors. theta energy: -53.086
Dist. restrs. and SS energy: 1.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -765.759912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.759912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.439336 (E_RNA)
where:
Base-Base interactions energy: -514.055
where: short stacking energy: -224.128
Base-Backbone interact. energy: -0.424
local terms energy: -252.347757
where:
bonds (distance) C4'-P energy: -44.671
bonds (distance) P-C4' energy: -60.911
flat angles C4'-P-C4' energy: -55.896
flat angles P-C4'-P energy: -40.536
tors. eta vs tors. theta energy: -50.334
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -708.725679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.725679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.654044 (E_RNA)
where:
Base-Base interactions energy: -484.015
where: short stacking energy: -213.193
Base-Backbone interact. energy: -0.604
local terms energy: -235.035386
where:
bonds (distance) C4'-P energy: -37.406
bonds (distance) P-C4' energy: -53.658
flat angles C4'-P-C4' energy: -59.804
flat angles P-C4'-P energy: -29.791
tors. eta vs tors. theta energy: -54.377
Dist. restrs. and SS energy: 10.928 (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: 2
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -1220.999919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.999919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.823816 (E_RNA)
where:
Base-Base interactions energy: -855.273
where: short stacking energy: -351.452
Base-Backbone interact. energy: 0.140
local terms energy: -366.690764
where:
bonds (distance) C4'-P energy: -71.528
bonds (distance) P-C4' energy: -66.947
flat angles C4'-P-C4' energy: -75.389
flat angles P-C4'-P energy: -57.983
tors. eta vs tors. theta energy: -94.844
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -1134.259578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.259578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.775952 (E_RNA)
where:
Base-Base interactions energy: -758.212
where: short stacking energy: -356.289
Base-Backbone interact. energy: -0.073
local terms energy: -376.490212
where:
bonds (distance) C4'-P energy: -64.877
bonds (distance) P-C4' energy: -68.879
flat angles C4'-P-C4' energy: -79.865
flat angles P-C4'-P energy: -63.385
tors. eta vs tors. theta energy: -99.485
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -1131.685612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.685612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.929203 (E_RNA)
where:
Base-Base interactions energy: -797.903
where: short stacking energy: -344.842
Base-Backbone interact. energy: -0.719
local terms energy: -333.307276
where:
bonds (distance) C4'-P energy: -45.311
bonds (distance) P-C4' energy: -64.547
flat angles C4'-P-C4' energy: -71.687
flat angles P-C4'-P energy: -49.898
tors. eta vs tors. theta energy: -101.865
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -1075.245684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.245684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.871834 (E_RNA)
where:
Base-Base interactions energy: -741.439
where: short stacking energy: -302.425
Base-Backbone interact. energy: 3.750
local terms energy: -338.182526
where:
bonds (distance) C4'-P energy: -64.142
bonds (distance) P-C4' energy: -70.949
flat angles C4'-P-C4' energy: -72.472
flat angles P-C4'-P energy: -42.222
tors. eta vs tors. theta energy: -88.397
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -935.596032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.596032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.938427 (E_RNA)
where:
Base-Base interactions energy: -646.318
where: short stacking energy: -284.522
Base-Backbone interact. energy: -1.475
local terms energy: -288.145342
where:
bonds (distance) C4'-P energy: -48.202
bonds (distance) P-C4' energy: -65.437
flat angles C4'-P-C4' energy: -62.296
flat angles P-C4'-P energy: -50.521
tors. eta vs tors. theta energy: -61.690
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -902.680765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.680765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.150587 (E_RNA)
where:
Base-Base interactions energy: -608.208
where: short stacking energy: -263.404
Base-Backbone interact. energy: -1.203
local terms energy: -293.739309
where:
bonds (distance) C4'-P energy: -50.777
bonds (distance) P-C4' energy: -62.540
flat angles C4'-P-C4' energy: -71.278
flat angles P-C4'-P energy: -41.193
tors. eta vs tors. theta energy: -67.952
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -875.066400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.066400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.662925 (E_RNA)
where:
Base-Base interactions energy: -607.445
where: short stacking energy: -270.056
Base-Backbone interact. energy: -3.210
local terms energy: -265.007596
where:
bonds (distance) C4'-P energy: -48.549
bonds (distance) P-C4' energy: -50.126
flat angles C4'-P-C4' energy: -54.634
flat angles P-C4'-P energy: -44.739
tors. eta vs tors. theta energy: -66.960
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -799.290608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.290608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.046240 (E_RNA)
where:
Base-Base interactions energy: -524.608
where: short stacking energy: -219.298
Base-Backbone interact. energy: -0.508
local terms energy: -275.142407
where:
bonds (distance) C4'-P energy: -60.516
bonds (distance) P-C4' energy: -68.647
flat angles C4'-P-C4' energy: -56.363
flat angles P-C4'-P energy: -44.163
tors. eta vs tors. theta energy: -45.455
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -809.876805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.876805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.445169 (E_RNA)
where:
Base-Base interactions energy: -562.423
where: short stacking energy: -230.126
Base-Backbone interact. energy: 6.867
local terms energy: -254.889159
where:
bonds (distance) C4'-P energy: -53.653
bonds (distance) P-C4' energy: -53.551
flat angles C4'-P-C4' energy: -53.337
flat angles P-C4'-P energy: -45.569
tors. eta vs tors. theta energy: -48.778
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -709.156047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.156047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.855023 (E_RNA)
where:
Base-Base interactions energy: -474.788
where: short stacking energy: -205.205
Base-Backbone interact. energy: -1.184
local terms energy: -234.883467
where:
bonds (distance) C4'-P energy: -50.645
bonds (distance) P-C4' energy: -61.777
flat angles C4'-P-C4' energy: -48.901
flat angles P-C4'-P energy: -36.612
tors. eta vs tors. theta energy: -36.949
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: 1, replica: 2
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -1204.916410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.916410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.268281 (E_RNA)
where:
Base-Base interactions energy: -850.064
where: short stacking energy: -347.907
Base-Backbone interact. energy: 0.108
local terms energy: -355.312212
where:
bonds (distance) C4'-P energy: -63.543
bonds (distance) P-C4' energy: -73.196
flat angles C4'-P-C4' energy: -69.057
flat angles P-C4'-P energy: -57.442
tors. eta vs tors. theta energy: -92.074
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -1117.417298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.417298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.694838 (E_RNA)
where:
Base-Base interactions energy: -761.066
where: short stacking energy: -340.907
Base-Backbone interact. energy: -1.924
local terms energy: -354.705447
where:
bonds (distance) C4'-P energy: -56.366
bonds (distance) P-C4' energy: -73.145
flat angles C4'-P-C4' energy: -72.148
flat angles P-C4'-P energy: -58.535
tors. eta vs tors. theta energy: -94.512
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -1139.281655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.281655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.815798 (E_RNA)
where:
Base-Base interactions energy: -794.024
where: short stacking energy: -349.839
Base-Backbone interact. energy: -0.753
local terms energy: -345.038326
where:
bonds (distance) C4'-P energy: -61.935
bonds (distance) P-C4' energy: -56.107
flat angles C4'-P-C4' energy: -76.737
flat angles P-C4'-P energy: -52.347
tors. eta vs tors. theta energy: -97.912
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -1071.268422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.268422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.499743 (E_RNA)
where:
Base-Base interactions energy: -734.303
where: short stacking energy: -312.443
Base-Backbone interact. energy: -1.980
local terms energy: -337.746522
where:
bonds (distance) C4'-P energy: -67.781
bonds (distance) P-C4' energy: -60.602
flat angles C4'-P-C4' energy: -77.302
flat angles P-C4'-P energy: -47.040
tors. eta vs tors. theta energy: -85.022
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.530 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -905.168244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.168244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.647893 (E_RNA)
where:
Base-Base interactions energy: -590.726
where: short stacking energy: -261.293
Base-Backbone interact. energy: -1.314
local terms energy: -313.608035
where:
bonds (distance) C4'-P energy: -52.848
bonds (distance) P-C4' energy: -71.924
flat angles C4'-P-C4' energy: -72.888
flat angles P-C4'-P energy: -41.854
tors. eta vs tors. theta energy: -74.094
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -952.274688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.274688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.918204 (E_RNA)
where:
Base-Base interactions energy: -656.398
where: short stacking energy: -280.972
Base-Backbone interact. energy: -0.827
local terms energy: -295.693567
where:
bonds (distance) C4'-P energy: -43.294
bonds (distance) P-C4' energy: -66.602
flat angles C4'-P-C4' energy: -66.165
flat angles P-C4'-P energy: -45.642
tors. eta vs tors. theta energy: -73.990
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -902.891442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.891442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.291666 (E_RNA)
where:
Base-Base interactions energy: -600.989
where: short stacking energy: -256.595
Base-Backbone interact. energy: -1.308
local terms energy: -302.549012
where:
bonds (distance) C4'-P energy: -58.230
bonds (distance) P-C4' energy: -57.252
flat angles C4'-P-C4' energy: -64.894
flat angles P-C4'-P energy: -51.111
tors. eta vs tors. theta energy: -71.062
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -791.038333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.038333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.306252 (E_RNA)
where:
Base-Base interactions energy: -526.324
where: short stacking energy: -221.929
Base-Backbone interact. energy: -1.472
local terms energy: -264.527769
where:
bonds (distance) C4'-P energy: -47.008
bonds (distance) P-C4' energy: -67.303
flat angles C4'-P-C4' energy: -50.534
flat angles P-C4'-P energy: -45.954
tors. eta vs tors. theta energy: -53.729
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -800.394528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.394528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.113509 (E_RNA)
where:
Base-Base interactions energy: -527.540
where: short stacking energy: -235.877
Base-Backbone interact. energy: 0.105
local terms energy: -273.677600
where:
bonds (distance) C4'-P energy: -65.462
bonds (distance) P-C4' energy: -47.872
flat angles C4'-P-C4' energy: -65.229
flat angles P-C4'-P energy: -34.339
tors. eta vs tors. theta energy: -60.776
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -701.804483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.804483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.019208 (E_RNA)
where:
Base-Base interactions energy: -464.693
where: short stacking energy: -201.391
Base-Backbone interact. energy: -0.917
local terms energy: -241.409065
where:
bonds (distance) C4'-P energy: -40.711
bonds (distance) P-C4' energy: -52.160
flat angles C4'-P-C4' energy: -65.094
flat angles P-C4'-P energy: -42.179
tors. eta vs tors. theta energy: -41.266
Dist. restrs. and SS energy: 5.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -1202.711701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.711701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.924156 (E_RNA)
where:
Base-Base interactions energy: -848.405
where: short stacking energy: -345.677
Base-Backbone interact. energy: -2.136
local terms energy: -352.383308
where:
bonds (distance) C4'-P energy: -62.122
bonds (distance) P-C4' energy: -73.741
flat angles C4'-P-C4' energy: -68.935
flat angles P-C4'-P energy: -58.383
tors. eta vs tors. theta energy: -89.203
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -1181.998178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.998178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.224356 (E_RNA)
where:
Base-Base interactions energy: -801.684
where: short stacking energy: -347.811
Base-Backbone interact. energy: 0.932
local terms energy: -381.471695
where:
bonds (distance) C4'-P energy: -65.813
bonds (distance) P-C4' energy: -72.196
flat angles C4'-P-C4' energy: -76.386
flat angles P-C4'-P energy: -56.328
tors. eta vs tors. theta energy: -110.747
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -1093.925946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.925946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.240578 (E_RNA)
where:
Base-Base interactions energy: -754.436
where: short stacking energy: -337.805
Base-Backbone interact. energy: -2.087
local terms energy: -337.718036
where:
bonds (distance) C4'-P energy: -55.638
bonds (distance) P-C4' energy: -58.654
flat angles C4'-P-C4' energy: -77.291
flat angles P-C4'-P energy: -49.211
tors. eta vs tors. theta energy: -96.924
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -1023.238333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.238333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.078854 (E_RNA)
where:
Base-Base interactions energy: -718.858
where: short stacking energy: -315.464
Base-Backbone interact. energy: -1.191
local terms energy: -304.029207
where:
bonds (distance) C4'-P energy: -54.174
bonds (distance) P-C4' energy: -49.746
flat angles C4'-P-C4' energy: -66.051
flat angles P-C4'-P energy: -51.972
tors. eta vs tors. theta energy: -82.085
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -887.386317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.386317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.983428 (E_RNA)
where:
Base-Base interactions energy: -574.374
where: short stacking energy: -268.064
Base-Backbone interact. energy: 0.338
local terms energy: -313.947266
where:
bonds (distance) C4'-P energy: -66.276
bonds (distance) P-C4' energy: -61.552
flat angles C4'-P-C4' energy: -76.188
flat angles P-C4'-P energy: -46.255
tors. eta vs tors. theta energy: -63.676
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -963.428194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.428194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.784708 (E_RNA)
where:
Base-Base interactions energy: -641.366
where: short stacking energy: -277.998
Base-Backbone interact. energy: 0.042
local terms energy: -323.460594
where:
bonds (distance) C4'-P energy: -66.616
bonds (distance) P-C4' energy: -64.430
flat angles C4'-P-C4' energy: -70.579
flat angles P-C4'-P energy: -51.922
tors. eta vs tors. theta energy: -69.913
Dist. restrs. and SS energy: 1.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -918.703798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.703798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.162781 (E_RNA)
where:
Base-Base interactions energy: -623.448
where: short stacking energy: -251.734
Base-Backbone interact. energy: -0.462
local terms energy: -295.252381
where:
bonds (distance) C4'-P energy: -54.765
bonds (distance) P-C4' energy: -57.053
flat angles C4'-P-C4' energy: -71.245
flat angles P-C4'-P energy: -46.467
tors. eta vs tors. theta energy: -65.722
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -809.159536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.159536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.538364 (E_RNA)
where:
Base-Base interactions energy: -537.940
where: short stacking energy: -232.886
Base-Backbone interact. energy: -0.621
local terms energy: -270.977089
where:
bonds (distance) C4'-P energy: -55.702
bonds (distance) P-C4' energy: -54.748
flat angles C4'-P-C4' energy: -67.893
flat angles P-C4'-P energy: -33.809
tors. eta vs tors. theta energy: -58.825
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -799.950124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.950124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.460978 (E_RNA)
where:
Base-Base interactions energy: -549.030
where: short stacking energy: -232.480
Base-Backbone interact. energy: 0.076
local terms energy: -251.641288
where:
bonds (distance) C4'-P energy: -50.231
bonds (distance) P-C4' energy: -56.852
flat angles C4'-P-C4' energy: -63.008
flat angles P-C4'-P energy: -33.825
tors. eta vs tors. theta energy: -47.725
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -759.214232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.214232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.716316 (E_RNA)
where:
Base-Base interactions energy: -503.460
where: short stacking energy: -207.334
Base-Backbone interact. energy: -0.959
local terms energy: -255.297772
where:
bonds (distance) C4'-P energy: -51.145
bonds (distance) P-C4' energy: -57.977
flat angles C4'-P-C4' energy: -62.379
flat angles P-C4'-P energy: -33.633
tors. eta vs tors. theta energy: -50.164
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -1204.482906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.482906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.847268 (E_RNA)
where:
Base-Base interactions energy: -842.801
where: short stacking energy: -346.191
Base-Backbone interact. energy: -0.209
local terms energy: -361.836846
where:
bonds (distance) C4'-P energy: -70.839
bonds (distance) P-C4' energy: -67.990
flat angles C4'-P-C4' energy: -75.286
flat angles P-C4'-P energy: -52.278
tors. eta vs tors. theta energy: -95.444
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -1160.803016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.803016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.756686 (E_RNA)
where:
Base-Base interactions energy: -799.789
where: short stacking energy: -346.808
Base-Backbone interact. energy: -0.603
local terms energy: -361.365141
where:
bonds (distance) C4'-P energy: -58.266
bonds (distance) P-C4' energy: -71.521
flat angles C4'-P-C4' energy: -78.931
flat angles P-C4'-P energy: -53.395
tors. eta vs tors. theta energy: -99.252
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -1076.944171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.944171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.365280 (E_RNA)
where:
Base-Base interactions energy: -733.202
where: short stacking energy: -314.912
Base-Backbone interact. energy: -0.720
local terms energy: -343.442744
where:
bonds (distance) C4'-P energy: -74.309
bonds (distance) P-C4' energy: -67.185
flat angles C4'-P-C4' energy: -68.884
flat angles P-C4'-P energy: -42.136
tors. eta vs tors. theta energy: -90.928
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -1032.564817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.564817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.033486 (E_RNA)
where:
Base-Base interactions energy: -715.589
where: short stacking energy: -293.950
Base-Backbone interact. energy: -0.326
local terms energy: -317.118282
where:
bonds (distance) C4'-P energy: -65.457
bonds (distance) P-C4' energy: -62.550
flat angles C4'-P-C4' energy: -60.606
flat angles P-C4'-P energy: -53.659
tors. eta vs tors. theta energy: -74.846
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -969.361946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.361946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.848427 (E_RNA)
where:
Base-Base interactions energy: -665.910
where: short stacking energy: -284.373
Base-Backbone interact. energy: -0.653
local terms energy: -303.286054
where:
bonds (distance) C4'-P energy: -57.352
bonds (distance) P-C4' energy: -55.198
flat angles C4'-P-C4' energy: -70.688
flat angles P-C4'-P energy: -41.153
tors. eta vs tors. theta energy: -78.896
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -883.212178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.212178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.707861 (E_RNA)
where:
Base-Base interactions energy: -589.518
where: short stacking energy: -269.269
Base-Backbone interact. energy: 0.102
local terms energy: -294.292405
where:
bonds (distance) C4'-P energy: -52.413
bonds (distance) P-C4' energy: -73.976
flat angles C4'-P-C4' energy: -65.577
flat angles P-C4'-P energy: -36.266
tors. eta vs tors. theta energy: -66.060
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -828.831175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.831175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.662118 (E_RNA)
where:
Base-Base interactions energy: -551.877
where: short stacking energy: -249.940
Base-Backbone interact. energy: 0.074
local terms energy: -277.859040
where:
bonds (distance) C4'-P energy: -59.676
bonds (distance) P-C4' energy: -60.647
flat angles C4'-P-C4' energy: -64.289
flat angles P-C4'-P energy: -35.652
tors. eta vs tors. theta energy: -57.595
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -855.064826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.064826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.863314 (E_RNA)
where:
Base-Base interactions energy: -569.151
where: short stacking energy: -235.509
Base-Backbone interact. energy: 1.836
local terms energy: -289.794005
where:
bonds (distance) C4'-P energy: -62.016
bonds (distance) P-C4' energy: -66.244
flat angles C4'-P-C4' energy: -73.494
flat angles P-C4'-P energy: -29.359
tors. eta vs tors. theta energy: -58.682
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -793.225342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.225342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.902054 (E_RNA)
where:
Base-Base interactions energy: -528.594
where: short stacking energy: -221.507
Base-Backbone interact. energy: 1.907
local terms energy: -267.214549
where:
bonds (distance) C4'-P energy: -54.857
bonds (distance) P-C4' energy: -63.400
flat angles C4'-P-C4' energy: -62.593
flat angles P-C4'-P energy: -35.178
tors. eta vs tors. theta energy: -51.186
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -765.295137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.295137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.069234 (E_RNA)
where:
Base-Base interactions energy: -509.391
where: short stacking energy: -200.322
Base-Backbone interact. energy: -0.235
local terms energy: -256.522725
where:
bonds (distance) C4'-P energy: -38.566
bonds (distance) P-C4' energy: -66.026
flat angles C4'-P-C4' energy: -60.042
flat angles P-C4'-P energy: -42.969
tors. eta vs tors. theta energy: -48.920
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -1200.457060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.457060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.867752 (E_RNA)
where:
Base-Base interactions energy: -846.977
where: short stacking energy: -339.261
Base-Backbone interact. energy: 1.915
local terms energy: -355.805897
where:
bonds (distance) C4'-P energy: -64.192
bonds (distance) P-C4' energy: -71.671
flat angles C4'-P-C4' energy: -74.500
flat angles P-C4'-P energy: -49.759
tors. eta vs tors. theta energy: -95.684
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -1161.287135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.287135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.621742 (E_RNA)
where:
Base-Base interactions energy: -787.467
where: short stacking energy: -336.416
Base-Backbone interact. energy: -0.500
local terms energy: -373.654559
where:
bonds (distance) C4'-P energy: -70.042
bonds (distance) P-C4' energy: -69.319
flat angles C4'-P-C4' energy: -77.999
flat angles P-C4'-P energy: -54.886
tors. eta vs tors. theta energy: -101.409
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -1068.927967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.927967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.951960 (E_RNA)
where:
Base-Base interactions energy: -724.264
where: short stacking energy: -320.619
Base-Backbone interact. energy: -1.700
local terms energy: -343.988026
where:
bonds (distance) C4'-P energy: -70.691
bonds (distance) P-C4' energy: -65.799
flat angles C4'-P-C4' energy: -67.686
flat angles P-C4'-P energy: -46.510
tors. eta vs tors. theta energy: -93.303
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -1058.626754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.626754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.874926 (E_RNA)
where:
Base-Base interactions energy: -720.081
where: short stacking energy: -288.608
Base-Backbone interact. energy: -1.373
local terms energy: -337.420646
where:
bonds (distance) C4'-P energy: -72.791
bonds (distance) P-C4' energy: -64.303
flat angles C4'-P-C4' energy: -68.918
flat angles P-C4'-P energy: -55.702
tors. eta vs tors. theta energy: -75.707
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -976.936959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.936959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.212881 (E_RNA)
where:
Base-Base interactions energy: -665.305
where: short stacking energy: -280.871
Base-Backbone interact. energy: -0.461
local terms energy: -311.447486
where:
bonds (distance) C4'-P energy: -69.170
bonds (distance) P-C4' energy: -61.932
flat angles C4'-P-C4' energy: -71.421
flat angles P-C4'-P energy: -40.722
tors. eta vs tors. theta energy: -68.202
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -859.307451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.307451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.754708 (E_RNA)
where:
Base-Base interactions energy: -568.551
where: short stacking energy: -261.176
Base-Backbone interact. energy: 0.176
local terms energy: -291.379619
where:
bonds (distance) C4'-P energy: -61.848
bonds (distance) P-C4' energy: -53.051
flat angles C4'-P-C4' energy: -67.092
flat angles P-C4'-P energy: -41.345
tors. eta vs tors. theta energy: -68.044
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -826.651773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.651773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.234198 (E_RNA)
where:
Base-Base interactions energy: -549.585
where: short stacking energy: -237.011
Base-Backbone interact. energy: -0.464
local terms energy: -277.185354
where:
bonds (distance) C4'-P energy: -61.235
bonds (distance) P-C4' energy: -58.513
flat angles C4'-P-C4' energy: -60.279
flat angles P-C4'-P energy: -36.125
tors. eta vs tors. theta energy: -61.034
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -825.844065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.844065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.292714 (E_RNA)
where:
Base-Base interactions energy: -535.215
where: short stacking energy: -236.545
Base-Backbone interact. energy: -1.669
local terms energy: -289.408854
where:
bonds (distance) C4'-P energy: -57.828
bonds (distance) P-C4' energy: -67.395
flat angles C4'-P-C4' energy: -66.292
flat angles P-C4'-P energy: -40.320
tors. eta vs tors. theta energy: -57.573
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -839.890939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.890939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.017929 (E_RNA)
where:
Base-Base interactions energy: -576.796
where: short stacking energy: -228.649
Base-Backbone interact. energy: -1.363
local terms energy: -263.084804
where:
bonds (distance) C4'-P energy: -60.397
bonds (distance) P-C4' energy: -57.867
flat angles C4'-P-C4' energy: -56.625
flat angles P-C4'-P energy: -42.487
tors. eta vs tors. theta energy: -45.709
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -764.614131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.614131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.669155 (E_RNA)
where:
Base-Base interactions energy: -522.466
where: short stacking energy: -218.689
Base-Backbone interact. energy: 1.645
local terms energy: -244.848035
where:
bonds (distance) C4'-P energy: -53.180
bonds (distance) P-C4' energy: -51.364
flat angles C4'-P-C4' energy: -55.609
flat angles P-C4'-P energy: -34.250
tors. eta vs tors. theta energy: -50.445
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -1212.770212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.770212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.377446 (E_RNA)
where:
Base-Base interactions energy: -847.305
where: short stacking energy: -372.121
Base-Backbone interact. energy: -0.757
local terms energy: -365.314688
where:
bonds (distance) C4'-P energy: -66.975
bonds (distance) P-C4' energy: -59.675
flat angles C4'-P-C4' energy: -76.278
flat angles P-C4'-P energy: -56.884
tors. eta vs tors. theta energy: -105.503
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -1154.937336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.937336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.244994 (E_RNA)
where:
Base-Base interactions energy: -792.659
where: short stacking energy: -349.412
Base-Backbone interact. energy: -1.444
local terms energy: -361.141137
where:
bonds (distance) C4'-P energy: -64.973
bonds (distance) P-C4' energy: -70.720
flat angles C4'-P-C4' energy: -78.528
flat angles P-C4'-P energy: -49.646
tors. eta vs tors. theta energy: -97.275
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -1085.163431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.163431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.574420 (E_RNA)
where:
Base-Base interactions energy: -739.430
where: short stacking energy: -310.132
Base-Backbone interact. energy: 0.120
local terms energy: -346.264392
where:
bonds (distance) C4'-P energy: -62.498
bonds (distance) P-C4' energy: -71.536
flat angles C4'-P-C4' energy: -73.359
flat angles P-C4'-P energy: -54.686
tors. eta vs tors. theta energy: -84.185
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -1037.121271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.121271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.810871 (E_RNA)
where:
Base-Base interactions energy: -688.611
where: short stacking energy: -291.877
Base-Backbone interact. energy: -2.976
local terms energy: -346.224286
where:
bonds (distance) C4'-P energy: -63.235
bonds (distance) P-C4' energy: -74.327
flat angles C4'-P-C4' energy: -69.445
flat angles P-C4'-P energy: -51.788
tors. eta vs tors. theta energy: -87.429
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -1013.462654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.462654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.705329 (E_RNA)
where:
Base-Base interactions energy: -704.633
where: short stacking energy: -281.225
Base-Backbone interact. energy: 1.388
local terms energy: -310.460721
where:
bonds (distance) C4'-P energy: -58.151
bonds (distance) P-C4' energy: -66.211
flat angles C4'-P-C4' energy: -63.750
flat angles P-C4'-P energy: -48.844
tors. eta vs tors. theta energy: -73.504
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -858.192200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.192200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.423839 (E_RNA)
where:
Base-Base interactions energy: -584.983
where: short stacking energy: -255.803
Base-Backbone interact. energy: 0.006
local terms energy: -273.446676
where:
bonds (distance) C4'-P energy: -51.902
bonds (distance) P-C4' energy: -60.547
flat angles C4'-P-C4' energy: -59.604
flat angles P-C4'-P energy: -42.063
tors. eta vs tors. theta energy: -59.331
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -843.146060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.146060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.089772 (E_RNA)
where:
Base-Base interactions energy: -562.201
where: short stacking energy: -244.420
Base-Backbone interact. energy: -0.753
local terms energy: -281.135306
where:
bonds (distance) C4'-P energy: -55.837
bonds (distance) P-C4' energy: -63.233
flat angles C4'-P-C4' energy: -59.996
flat angles P-C4'-P energy: -47.692
tors. eta vs tors. theta energy: -54.377
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: 10
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -803.326531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.326531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.761983 (E_RNA)
where:
Base-Base interactions energy: -521.979
where: short stacking energy: -235.080
Base-Backbone interact. energy: 0.336
local terms energy: -282.118671
where:
bonds (distance) C4'-P energy: -54.725
bonds (distance) P-C4' energy: -65.275
flat angles C4'-P-C4' energy: -68.175
flat angles P-C4'-P energy: -39.233
tors. eta vs tors. theta energy: -54.710
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -836.977261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.977261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.237998 (E_RNA)
where:
Base-Base interactions energy: -541.549
where: short stacking energy: -215.969
Base-Backbone interact. energy: -0.275
local terms energy: -295.414148
where:
bonds (distance) C4'-P energy: -66.625
bonds (distance) P-C4' energy: -66.630
flat angles C4'-P-C4' energy: -73.051
flat angles P-C4'-P energy: -34.624
tors. eta vs tors. theta energy: -54.485
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -772.024907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.024907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.633599 (E_RNA)
where:
Base-Base interactions energy: -518.141
where: short stacking energy: -220.517
Base-Backbone interact. energy: -0.827
local terms energy: -253.665276
where:
bonds (distance) C4'-P energy: -56.617
bonds (distance) P-C4' energy: -53.289
flat angles C4'-P-C4' energy: -53.420
flat angles P-C4'-P energy: -34.264
tors. eta vs tors. theta energy: -56.074
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -1197.810462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.810462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.274390 (E_RNA)
where:
Base-Base interactions energy: -843.750
where: short stacking energy: -356.016
Base-Backbone interact. energy: -0.771
local terms energy: -353.753742
where:
bonds (distance) C4'-P energy: -58.859
bonds (distance) P-C4' energy: -64.200
flat angles C4'-P-C4' energy: -74.106
flat angles P-C4'-P energy: -53.937
tors. eta vs tors. theta energy: -102.652
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: 2, replica: 8
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -1145.610533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.610533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.243188 (E_RNA)
where:
Base-Base interactions energy: -791.372
where: short stacking energy: -352.997
Base-Backbone interact. energy: -1.113
local terms energy: -353.757942
where:
bonds (distance) C4'-P energy: -66.995
bonds (distance) P-C4' energy: -63.911
flat angles C4'-P-C4' energy: -72.652
flat angles P-C4'-P energy: -54.395
tors. eta vs tors. theta energy: -95.804
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -1085.439189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.439189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.651321 (E_RNA)
where:
Base-Base interactions energy: -744.690
where: short stacking energy: -303.612
Base-Backbone interact. energy: -0.959
local terms energy: -340.002282
where:
bonds (distance) C4'-P energy: -63.468
bonds (distance) P-C4' energy: -72.334
flat angles C4'-P-C4' energy: -78.285
flat angles P-C4'-P energy: -47.008
tors. eta vs tors. theta energy: -78.907
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -1010.952130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.952130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.813159 (E_RNA)
where:
Base-Base interactions energy: -701.309
where: short stacking energy: -291.407
Base-Backbone interact. energy: -0.753
local terms energy: -309.751291
where:
bonds (distance) C4'-P energy: -62.962
bonds (distance) P-C4' energy: -63.808
flat angles C4'-P-C4' energy: -56.006
flat angles P-C4'-P energy: -41.272
tors. eta vs tors. theta energy: -85.703
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -976.109587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.109587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.426727 (E_RNA)
where:
Base-Base interactions energy: -667.792
where: short stacking energy: -287.101
Base-Backbone interact. energy: 1.060
local terms energy: -309.695453
where:
bonds (distance) C4'-P energy: -59.161
bonds (distance) P-C4' energy: -64.090
flat angles C4'-P-C4' energy: -63.995
flat angles P-C4'-P energy: -48.569
tors. eta vs tors. theta energy: -73.881
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -849.130153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.130153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.393855 (E_RNA)
where:
Base-Base interactions energy: -561.191
where: short stacking energy: -262.103
Base-Backbone interact. energy: -1.140
local terms energy: -287.063170
where:
bonds (distance) C4'-P energy: -57.650
bonds (distance) P-C4' energy: -60.359
flat angles C4'-P-C4' energy: -55.175
flat angles P-C4'-P energy: -45.637
tors. eta vs tors. theta energy: -68.242
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -836.751529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.751529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.112345 (E_RNA)
where:
Base-Base interactions energy: -561.391
where: short stacking energy: -248.869
Base-Backbone interact. energy: -0.145
local terms energy: -275.576482
where:
bonds (distance) C4'-P energy: -54.134
bonds (distance) P-C4' energy: -68.522
flat angles C4'-P-C4' energy: -47.870
flat angles P-C4'-P energy: -45.591
tors. eta vs tors. theta energy: -59.460
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -853.120247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.120247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.529868 (E_RNA)
where:
Base-Base interactions energy: -564.286
where: short stacking energy: -243.457
Base-Backbone interact. energy: 0.036
local terms energy: -289.279778
where:
bonds (distance) C4'-P energy: -55.669
bonds (distance) P-C4' energy: -73.975
flat angles C4'-P-C4' energy: -58.265
flat angles P-C4'-P energy: -44.666
tors. eta vs tors. theta energy: -56.705
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -777.849970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.849970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.407031 (E_RNA)
where:
Base-Base interactions energy: -517.300
where: short stacking energy: -214.325
Base-Backbone interact. energy: -2.893
local terms energy: -258.213402
where:
bonds (distance) C4'-P energy: -63.015
bonds (distance) P-C4' energy: -57.399
flat angles C4'-P-C4' energy: -60.901
flat angles P-C4'-P energy: -34.985
tors. eta vs tors. theta energy: -41.912
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -773.175092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.175092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.802680 (E_RNA)
where:
Base-Base interactions energy: -521.935
where: short stacking energy: -227.397
Base-Backbone interact. energy: 2.502
local terms energy: -254.796169
where:
bonds (distance) C4'-P energy: -53.521
bonds (distance) P-C4' energy: -64.383
flat angles C4'-P-C4' energy: -61.536
flat angles P-C4'-P energy: -26.511
tors. eta vs tors. theta energy: -48.845
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -1196.746016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.746016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.594206 (E_RNA)
where:
Base-Base interactions energy: -833.372
where: short stacking energy: -362.340
Base-Backbone interact. energy: -0.510
local terms energy: -363.711280
where:
bonds (distance) C4'-P energy: -67.932
bonds (distance) P-C4' energy: -66.091
flat angles C4'-P-C4' energy: -76.619
flat angles P-C4'-P energy: -52.033
tors. eta vs tors. theta energy: -101.036
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -1132.624779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.624779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.863938 (E_RNA)
where:
Base-Base interactions energy: -772.262
where: short stacking energy: -339.894
Base-Backbone interact. energy: 1.778
local terms energy: -362.380304
where:
bonds (distance) C4'-P energy: -71.488
bonds (distance) P-C4' energy: -66.564
flat angles C4'-P-C4' energy: -73.750
flat angles P-C4'-P energy: -52.768
tors. eta vs tors. theta energy: -97.810
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -1099.807994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.807994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.127814 (E_RNA)
where:
Base-Base interactions energy: -759.472
where: short stacking energy: -320.584
Base-Backbone interact. energy: -0.635
local terms energy: -340.020504
where:
bonds (distance) C4'-P energy: -58.767
bonds (distance) P-C4' energy: -68.944
flat angles C4'-P-C4' energy: -72.760
flat angles P-C4'-P energy: -50.521
tors. eta vs tors. theta energy: -89.029
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -1027.214381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.214381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.642042 (E_RNA)
where:
Base-Base interactions energy: -699.915
where: short stacking energy: -302.552
Base-Backbone interact. energy: -0.296
local terms energy: -327.430337
where:
bonds (distance) C4'-P energy: -65.546
bonds (distance) P-C4' energy: -69.638
flat angles C4'-P-C4' energy: -66.591
flat angles P-C4'-P energy: -44.561
tors. eta vs tors. theta energy: -81.095
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -967.422949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.422949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.727971 (E_RNA)
where:
Base-Base interactions energy: -665.624
where: short stacking energy: -259.495
Base-Backbone interact. energy: 4.171
local terms energy: -306.274822
where:
bonds (distance) C4'-P energy: -61.526
bonds (distance) P-C4' energy: -66.760
flat angles C4'-P-C4' energy: -70.081
flat angles P-C4'-P energy: -46.478
tors. eta vs tors. theta energy: -61.429
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -869.812598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.812598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.137668 (E_RNA)
where:
Base-Base interactions energy: -574.612
where: short stacking energy: -267.264
Base-Backbone interact. energy: -0.614
local terms energy: -294.911873
where:
bonds (distance) C4'-P energy: -58.045
bonds (distance) P-C4' energy: -55.203
flat angles C4'-P-C4' energy: -70.180
flat angles P-C4'-P energy: -33.362
tors. eta vs tors. theta energy: -78.122
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -893.846423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.846423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.274446 (E_RNA)
where:
Base-Base interactions energy: -624.598
where: short stacking energy: -252.362
Base-Backbone interact. energy: -1.371
local terms energy: -268.305617
where:
bonds (distance) C4'-P energy: -47.312
bonds (distance) P-C4' energy: -64.856
flat angles C4'-P-C4' energy: -65.629
flat angles P-C4'-P energy: -35.799
tors. eta vs tors. theta energy: -54.710
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -805.866784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.866784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.364739 (E_RNA)
where:
Base-Base interactions energy: -553.394
where: short stacking energy: -236.483
Base-Backbone interact. energy: -1.466
local terms energy: -251.504829
where:
bonds (distance) C4'-P energy: -46.599
bonds (distance) P-C4' energy: -50.705
flat angles C4'-P-C4' energy: -61.830
flat angles P-C4'-P energy: -37.282
tors. eta vs tors. theta energy: -55.089
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -780.634764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.634764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.108537 (E_RNA)
where:
Base-Base interactions energy: -524.187
where: short stacking energy: -223.334
Base-Backbone interact. energy: -0.695
local terms energy: -258.045369
where:
bonds (distance) C4'-P energy: -59.436
bonds (distance) P-C4' energy: -53.507
flat angles C4'-P-C4' energy: -72.467
flat angles P-C4'-P energy: -21.954
tors. eta vs tors. theta energy: -50.681
Dist. restrs. and SS energy: 1.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -786.205160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.205160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.980545 (E_RNA)
where:
Base-Base interactions energy: -526.304
where: short stacking energy: -230.388
Base-Backbone interact. energy: -2.021
local terms energy: -259.397029
where:
bonds (distance) C4'-P energy: -32.384
bonds (distance) P-C4' energy: -69.353
flat angles C4'-P-C4' energy: -57.775
flat angles P-C4'-P energy: -42.604
tors. eta vs tors. theta energy: -57.280
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -1197.924112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.924112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.722499 (E_RNA)
where:
Base-Base interactions energy: -826.200
where: short stacking energy: -329.289
Base-Backbone interact. energy: -1.187
local terms energy: -371.334709
where:
bonds (distance) C4'-P energy: -79.595
bonds (distance) P-C4' energy: -68.782
flat angles C4'-P-C4' energy: -72.602
flat angles P-C4'-P energy: -51.883
tors. eta vs tors. theta energy: -98.472
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -1123.796882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.796882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.235664 (E_RNA)
where:
Base-Base interactions energy: -774.328
where: short stacking energy: -332.717
Base-Backbone interact. energy: 3.222
local terms energy: -353.129308
where:
bonds (distance) C4'-P energy: -63.765
bonds (distance) P-C4' energy: -64.465
flat angles C4'-P-C4' energy: -75.750
flat angles P-C4'-P energy: -58.395
tors. eta vs tors. theta energy: -90.754
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -1099.540950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.540950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.325120 (E_RNA)
where:
Base-Base interactions energy: -761.237
where: short stacking energy: -314.792
Base-Backbone interact. energy: -2.706
local terms energy: -336.381535
where:
bonds (distance) C4'-P energy: -63.526
bonds (distance) P-C4' energy: -64.373
flat angles C4'-P-C4' energy: -79.331
flat angles P-C4'-P energy: -44.642
tors. eta vs tors. theta energy: -84.510
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -1017.939584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.939584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.266548 (E_RNA)
where:
Base-Base interactions energy: -691.188
where: short stacking energy: -304.587
Base-Backbone interact. energy: 1.311
local terms energy: -328.388882
where:
bonds (distance) C4'-P energy: -73.899
bonds (distance) P-C4' energy: -53.072
flat angles C4'-P-C4' energy: -66.189
flat angles P-C4'-P energy: -43.340
tors. eta vs tors. theta energy: -91.888
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -1008.636156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.636156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.086026 (E_RNA)
where:
Base-Base interactions energy: -719.718
where: short stacking energy: -295.212
Base-Backbone interact. energy: -3.356
local terms energy: -286.012605
where:
bonds (distance) C4'-P energy: -56.532
bonds (distance) P-C4' energy: -62.358
flat angles C4'-P-C4' energy: -65.489
flat angles P-C4'-P energy: -39.985
tors. eta vs tors. theta energy: -61.648
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -938.052782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.052782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.287921 (E_RNA)
where:
Base-Base interactions energy: -646.230
where: short stacking energy: -297.871
Base-Backbone interact. energy: 1.869
local terms energy: -293.927007
where:
bonds (distance) C4'-P energy: -51.764
bonds (distance) P-C4' energy: -66.726
flat angles C4'-P-C4' energy: -59.018
flat angles P-C4'-P energy: -38.557
tors. eta vs tors. theta energy: -77.862
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -829.273689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.273689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.918161 (E_RNA)
where:
Base-Base interactions energy: -559.301
where: short stacking energy: -255.209
Base-Backbone interact. energy: -1.422
local terms energy: -269.195864
where:
bonds (distance) C4'-P energy: -58.296
bonds (distance) P-C4' energy: -46.478
flat angles C4'-P-C4' energy: -63.416
flat angles P-C4'-P energy: -39.821
tors. eta vs tors. theta energy: -61.186
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -829.403764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.403764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.826376 (E_RNA)
where:
Base-Base interactions energy: -548.138
where: short stacking energy: -238.936
Base-Backbone interact. energy: -0.903
local terms energy: -281.785633
where:
bonds (distance) C4'-P energy: -61.489
bonds (distance) P-C4' energy: -63.068
flat angles C4'-P-C4' energy: -69.924
flat angles P-C4'-P energy: -34.157
tors. eta vs tors. theta energy: -53.148
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: 9, replica: 9
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -797.185885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.185885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.902684 (E_RNA)
where:
Base-Base interactions energy: -530.635
where: short stacking energy: -229.955
Base-Backbone interact. energy: -0.374
local terms energy: -266.894608
where:
bonds (distance) C4'-P energy: -43.712
bonds (distance) P-C4' energy: -62.755
flat angles C4'-P-C4' energy: -69.252
flat angles P-C4'-P energy: -46.406
tors. eta vs tors. theta energy: -44.769
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -791.046364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.046364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.615777 (E_RNA)
where:
Base-Base interactions energy: -538.875
where: short stacking energy: -237.163
Base-Backbone interact. energy: -0.818
local terms energy: -254.463845
where:
bonds (distance) C4'-P energy: -44.452
bonds (distance) P-C4' energy: -61.636
flat angles C4'-P-C4' energy: -58.094
flat angles P-C4'-P energy: -42.025
tors. eta vs tors. theta energy: -48.257
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.541 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -1199.944611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.944611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.586652 (E_RNA)
where:
Base-Base interactions energy: -827.817
where: short stacking energy: -337.849
Base-Backbone interact. energy: -1.231
local terms energy: -371.538648
where:
bonds (distance) C4'-P energy: -67.404
bonds (distance) P-C4' energy: -69.866
flat angles C4'-P-C4' energy: -81.167
flat angles P-C4'-P energy: -52.187
tors. eta vs tors. theta energy: -100.915
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -1127.293445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.293445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.459653 (E_RNA)
where:
Base-Base interactions energy: -774.252
where: short stacking energy: -339.901
Base-Backbone interact. energy: 1.507
local terms energy: -354.714751
where:
bonds (distance) C4'-P energy: -68.539
bonds (distance) P-C4' energy: -66.746
flat angles C4'-P-C4' energy: -75.851
flat angles P-C4'-P energy: -57.188
tors. eta vs tors. theta energy: -86.391
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -1103.795316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.795316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.654795 (E_RNA)
where:
Base-Base interactions energy: -764.503
where: short stacking energy: -319.122
Base-Backbone interact. energy: 1.327
local terms energy: -341.478949
where:
bonds (distance) C4'-P energy: -57.552
bonds (distance) P-C4' energy: -69.778
flat angles C4'-P-C4' energy: -82.191
flat angles P-C4'-P energy: -43.102
tors. eta vs tors. theta energy: -88.856
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -1014.312375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.312375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.398448 (E_RNA)
where:
Base-Base interactions energy: -713.634
where: short stacking energy: -290.386
Base-Backbone interact. energy: -1.489
local terms energy: -300.275306
where:
bonds (distance) C4'-P energy: -56.228
bonds (distance) P-C4' energy: -57.930
flat angles C4'-P-C4' energy: -70.024
flat angles P-C4'-P energy: -43.457
tors. eta vs tors. theta energy: -72.637
Dist. restrs. and SS energy: 1.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -1005.991120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.991120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.450431 (E_RNA)
where:
Base-Base interactions energy: -700.171
where: short stacking energy: -295.626
Base-Backbone interact. energy: -0.460
local terms energy: -305.820132
where:
bonds (distance) C4'-P energy: -63.419
bonds (distance) P-C4' energy: -61.258
flat angles C4'-P-C4' energy: -67.559
flat angles P-C4'-P energy: -35.767
tors. eta vs tors. theta energy: -77.817
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -925.286755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.286755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.621834 (E_RNA)
where:
Base-Base interactions energy: -629.154
where: short stacking energy: -269.810
Base-Backbone interact. energy: -0.566
local terms energy: -295.902010
where:
bonds (distance) C4'-P energy: -60.093
bonds (distance) P-C4' energy: -61.921
flat angles C4'-P-C4' energy: -58.474
flat angles P-C4'-P energy: -44.432
tors. eta vs tors. theta energy: -70.982
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -845.437987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.437987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.510261 (E_RNA)
where:
Base-Base interactions energy: -544.331
where: short stacking energy: -237.808
Base-Backbone interact. energy: -0.850
local terms energy: -301.328814
where:
bonds (distance) C4'-P energy: -66.362
bonds (distance) P-C4' energy: -54.194
flat angles C4'-P-C4' energy: -76.145
flat angles P-C4'-P energy: -39.994
tors. eta vs tors. theta energy: -64.634
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -802.226946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.226946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.509444 (E_RNA)
where:
Base-Base interactions energy: -534.727
where: short stacking energy: -237.999
Base-Backbone interact. energy: -0.176
local terms energy: -267.606568
where:
bonds (distance) C4'-P energy: -65.710
bonds (distance) P-C4' energy: -60.669
flat angles C4'-P-C4' energy: -58.617
flat angles P-C4'-P energy: -33.299
tors. eta vs tors. theta energy: -49.312
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -791.806685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.806685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.262005 (E_RNA)
where:
Base-Base interactions energy: -541.882
where: short stacking energy: -241.787
Base-Backbone interact. energy: -1.256
local terms energy: -249.731190
where:
bonds (distance) C4'-P energy: -46.731
bonds (distance) P-C4' energy: -55.376
flat angles C4'-P-C4' energy: -60.519
flat angles P-C4'-P energy: -35.016
tors. eta vs tors. theta energy: -52.088
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -757.176598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.176598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.322298 (E_RNA)
where:
Base-Base interactions energy: -530.159
where: short stacking energy: -212.453
Base-Backbone interact. energy: 3.957
local terms energy: -232.120780
where:
bonds (distance) C4'-P energy: -41.353
bonds (distance) P-C4' energy: -42.211
flat angles C4'-P-C4' energy: -53.055
flat angles P-C4'-P energy: -44.253
tors. eta vs tors. theta energy: -51.248
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -1214.972810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.972810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.325876 (E_RNA)
where:
Base-Base interactions energy: -863.844
where: short stacking energy: -364.892
Base-Backbone interact. energy: 2.105
local terms energy: -353.586588
where:
bonds (distance) C4'-P energy: -60.506
bonds (distance) P-C4' energy: -61.286
flat angles C4'-P-C4' energy: -73.318
flat angles P-C4'-P energy: -50.903
tors. eta vs tors. theta energy: -107.574
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -1118.374514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.374514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.561112 (E_RNA)
where:
Base-Base interactions energy: -753.228
where: short stacking energy: -330.206
Base-Backbone interact. energy: -1.202
local terms energy: -364.131060
where:
bonds (distance) C4'-P energy: -62.224
bonds (distance) P-C4' energy: -79.617
flat angles C4'-P-C4' energy: -76.315
flat angles P-C4'-P energy: -47.447
tors. eta vs tors. theta energy: -98.529
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -1096.159816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.159816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.104804 (E_RNA)
where:
Base-Base interactions energy: -763.731
where: short stacking energy: -324.111
Base-Backbone interact. energy: -2.481
local terms energy: -330.892784
where:
bonds (distance) C4'-P energy: -72.764
bonds (distance) P-C4' energy: -59.768
flat angles C4'-P-C4' energy: -71.676
flat angles P-C4'-P energy: -38.993
tors. eta vs tors. theta energy: -87.692
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -1016.816544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.816544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.943181 (E_RNA)
where:
Base-Base interactions energy: -701.379
where: short stacking energy: -288.306
Base-Backbone interact. energy: -0.502
local terms energy: -315.061994
where:
bonds (distance) C4'-P energy: -63.658
bonds (distance) P-C4' energy: -73.456
flat angles C4'-P-C4' energy: -59.593
flat angles P-C4'-P energy: -47.189
tors. eta vs tors. theta energy: -71.166
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -1017.563046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.563046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.600098 (E_RNA)
where:
Base-Base interactions energy: -692.772
where: short stacking energy: -307.285
Base-Backbone interact. energy: -0.808
local terms energy: -325.020235
where:
bonds (distance) C4'-P energy: -58.837
bonds (distance) P-C4' energy: -57.851
flat angles C4'-P-C4' energy: -77.824
flat angles P-C4'-P energy: -50.486
tors. eta vs tors. theta energy: -80.022
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -919.388221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.388221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.229178 (E_RNA)
where:
Base-Base interactions energy: -626.785
where: short stacking energy: -275.904
Base-Backbone interact. energy: 1.219
local terms energy: -294.663283
where:
bonds (distance) C4'-P energy: -57.387
bonds (distance) P-C4' energy: -61.046
flat angles C4'-P-C4' energy: -60.447
flat angles P-C4'-P energy: -42.942
tors. eta vs tors. theta energy: -72.842
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -873.128515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.128515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.414742 (E_RNA)
where:
Base-Base interactions energy: -576.272
where: short stacking energy: -263.852
Base-Backbone interact. energy: -0.526
local terms energy: -296.616742
where:
bonds (distance) C4'-P energy: -47.242
bonds (distance) P-C4' energy: -65.062
flat angles C4'-P-C4' energy: -68.895
flat angles P-C4'-P energy: -44.536
tors. eta vs tors. theta energy: -70.882
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -815.591807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.591807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.086897 (E_RNA)
where:
Base-Base interactions energy: -551.753
where: short stacking energy: -236.450
Base-Backbone interact. energy: -0.963
local terms energy: -264.370656
where:
bonds (distance) C4'-P energy: -49.025
bonds (distance) P-C4' energy: -63.521
flat angles C4'-P-C4' energy: -61.214
flat angles P-C4'-P energy: -29.517
tors. eta vs tors. theta energy: -61.094
Dist. restrs. and SS energy: 1.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -802.505078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.505078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.260677 (E_RNA)
where:
Base-Base interactions energy: -539.588
where: short stacking energy: -234.126
Base-Backbone interact. energy: -0.435
local terms energy: -263.236810
where:
bonds (distance) C4'-P energy: -58.024
bonds (distance) P-C4' energy: -49.646
flat angles C4'-P-C4' energy: -63.475
flat angles P-C4'-P energy: -31.286
tors. eta vs tors. theta energy: -60.807
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -751.933224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.933224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.647116 (E_RNA)
where:
Base-Base interactions energy: -518.950
where: short stacking energy: -211.258
Base-Backbone interact. energy: -0.037
local terms energy: -233.661096
where:
bonds (distance) C4'-P energy: -52.442
bonds (distance) P-C4' energy: -49.711
flat angles C4'-P-C4' energy: -55.913
flat angles P-C4'-P energy: -34.423
tors. eta vs tors. theta energy: -41.171
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -1219.372717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.372717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.699331 (E_RNA)
where:
Base-Base interactions energy: -851.015
where: short stacking energy: -359.178
Base-Backbone interact. energy: -1.491
local terms energy: -367.193573
where:
bonds (distance) C4'-P energy: -66.178
bonds (distance) P-C4' energy: -70.790
flat angles C4'-P-C4' energy: -74.063
flat angles P-C4'-P energy: -49.510
tors. eta vs tors. theta energy: -106.653
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -1139.661845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.661845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.824687 (E_RNA)
where:
Base-Base interactions energy: -782.486
where: short stacking energy: -333.908
Base-Backbone interact. energy: -0.991
local terms energy: -356.347474
where:
bonds (distance) C4'-P energy: -72.743
bonds (distance) P-C4' energy: -60.726
flat angles C4'-P-C4' energy: -67.129
flat angles P-C4'-P energy: -58.740
tors. eta vs tors. theta energy: -97.009
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -1069.430856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.430856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.956260 (E_RNA)
where:
Base-Base interactions energy: -743.659
where: short stacking energy: -323.435
Base-Backbone interact. energy: -0.573
local terms energy: -326.718634
where:
bonds (distance) C4'-P energy: -62.053
bonds (distance) P-C4' energy: -58.438
flat angles C4'-P-C4' energy: -72.888
flat angles P-C4'-P energy: -41.820
tors. eta vs tors. theta energy: -91.520
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -1034.112603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.112603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.731524 (E_RNA)
where:
Base-Base interactions energy: -702.720
where: short stacking energy: -290.860
Base-Backbone interact. energy: -1.484
local terms energy: -330.527003
where:
bonds (distance) C4'-P energy: -67.948
bonds (distance) P-C4' energy: -70.983
flat angles C4'-P-C4' energy: -73.226
flat angles P-C4'-P energy: -47.835
tors. eta vs tors. theta energy: -70.535
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -1001.397168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.397168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.431720 (E_RNA)
where:
Base-Base interactions energy: -697.739
where: short stacking energy: -279.183
Base-Backbone interact. energy: 0.973
local terms energy: -305.665836
where:
bonds (distance) C4'-P energy: -50.723
bonds (distance) P-C4' energy: -63.326
flat angles C4'-P-C4' energy: -73.967
flat angles P-C4'-P energy: -49.528
tors. eta vs tors. theta energy: -68.121
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -928.444400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.444400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.179499 (E_RNA)
where:
Base-Base interactions energy: -636.736
where: short stacking energy: -285.874
Base-Backbone interact. energy: -0.636
local terms energy: -291.807067
where:
bonds (distance) C4'-P energy: -57.588
bonds (distance) P-C4' energy: -52.125
flat angles C4'-P-C4' energy: -60.044
flat angles P-C4'-P energy: -49.198
tors. eta vs tors. theta energy: -72.852
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -848.379877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.379877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.997291 (E_RNA)
where:
Base-Base interactions energy: -547.115
where: short stacking energy: -249.285
Base-Backbone interact. energy: -0.708
local terms energy: -301.174248
where:
bonds (distance) C4'-P energy: -58.249
bonds (distance) P-C4' energy: -64.353
flat angles C4'-P-C4' energy: -67.800
flat angles P-C4'-P energy: -52.222
tors. eta vs tors. theta energy: -58.551
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -828.725931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.725931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.081068 (E_RNA)
where:
Base-Base interactions energy: -561.193
where: short stacking energy: -255.501
Base-Backbone interact. energy: -0.417
local terms energy: -267.470468
where:
bonds (distance) C4'-P energy: -52.296
bonds (distance) P-C4' energy: -48.366
flat angles C4'-P-C4' energy: -66.222
flat angles P-C4'-P energy: -44.580
tors. eta vs tors. theta energy: -56.007
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -771.544327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.544327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.552758 (E_RNA)
where:
Base-Base interactions energy: -525.444
where: short stacking energy: -220.110
Base-Backbone interact. energy: -0.174
local terms energy: -246.934878
where:
bonds (distance) C4'-P energy: -44.533
bonds (distance) P-C4' energy: -50.167
flat angles C4'-P-C4' energy: -51.077
flat angles P-C4'-P energy: -38.690
tors. eta vs tors. theta energy: -62.468
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -754.083490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.083490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.312066 (E_RNA)
where:
Base-Base interactions energy: -499.033
where: short stacking energy: -207.308
Base-Backbone interact. energy: -1.400
local terms energy: -255.081606
where:
bonds (distance) C4'-P energy: -49.115
bonds (distance) P-C4' energy: -61.535
flat angles C4'-P-C4' energy: -57.583
flat angles P-C4'-P energy: -40.159
tors. eta vs tors. theta energy: -46.689
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -1236.671945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.671945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.939711 (E_RNA)
where:
Base-Base interactions energy: -855.779
where: short stacking energy: -351.710
Base-Backbone interact. energy: 1.899
local terms energy: -383.058839
where:
bonds (distance) C4'-P energy: -62.492
bonds (distance) P-C4' energy: -72.046
flat angles C4'-P-C4' energy: -83.198
flat angles P-C4'-P energy: -52.966
tors. eta vs tors. theta energy: -112.356
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -1128.819778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.819778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.329581 (E_RNA)
where:
Base-Base interactions energy: -776.911
where: short stacking energy: -337.289
Base-Backbone interact. energy: 0.697
local terms energy: -353.116133
where:
bonds (distance) C4'-P energy: -57.541
bonds (distance) P-C4' energy: -68.393
flat angles C4'-P-C4' energy: -74.649
flat angles P-C4'-P energy: -51.310
tors. eta vs tors. theta energy: -101.223
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -1063.877506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.877506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.597441 (E_RNA)
where:
Base-Base interactions energy: -739.192
where: short stacking energy: -313.029
Base-Backbone interact. energy: -0.859
local terms energy: -325.288950
where:
bonds (distance) C4'-P energy: -62.021
bonds (distance) P-C4' energy: -64.233
flat angles C4'-P-C4' energy: -71.196
flat angles P-C4'-P energy: -44.944
tors. eta vs tors. theta energy: -82.896
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -1051.768295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.768295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.068838 (E_RNA)
where:
Base-Base interactions energy: -734.025
where: short stacking energy: -310.050
Base-Backbone interact. energy: -3.773
local terms energy: -314.270389
where:
bonds (distance) C4'-P energy: -60.896
bonds (distance) P-C4' energy: -56.514
flat angles C4'-P-C4' energy: -76.597
flat angles P-C4'-P energy: -47.923
tors. eta vs tors. theta energy: -72.340
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -1059.574167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.574167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.484514 (E_RNA)
where:
Base-Base interactions energy: -733.706
where: short stacking energy: -317.750
Base-Backbone interact. energy: 0.516
local terms energy: -327.293551
where:
bonds (distance) C4'-P energy: -52.034
bonds (distance) P-C4' energy: -53.757
flat angles C4'-P-C4' energy: -80.230
flat angles P-C4'-P energy: -47.492
tors. eta vs tors. theta energy: -93.781
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -958.248066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.248066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.767388 (E_RNA)
where:
Base-Base interactions energy: -647.820
where: short stacking energy: -282.692
Base-Backbone interact. energy: -0.596
local terms energy: -310.769584
where:
bonds (distance) C4'-P energy: -54.527
bonds (distance) P-C4' energy: -72.161
flat angles C4'-P-C4' energy: -72.738
flat angles P-C4'-P energy: -34.622
tors. eta vs tors. theta energy: -76.721
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -838.981893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.981893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.152558 (E_RNA)
where:
Base-Base interactions energy: -550.791
where: short stacking energy: -243.619
Base-Backbone interact. energy: -0.286
local terms energy: -289.075120
where:
bonds (distance) C4'-P energy: -60.489
bonds (distance) P-C4' energy: -61.077
flat angles C4'-P-C4' energy: -72.949
flat angles P-C4'-P energy: -38.881
tors. eta vs tors. theta energy: -55.680
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: 8, replica: 3
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -803.613766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.613766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.787510 (E_RNA)
where:
Base-Base interactions energy: -541.017
where: short stacking energy: -232.057
Base-Backbone interact. energy: -1.576
local terms energy: -262.194959
where:
bonds (distance) C4'-P energy: -53.359
bonds (distance) P-C4' energy: -59.694
flat angles C4'-P-C4' energy: -55.786
flat angles P-C4'-P energy: -40.747
tors. eta vs tors. theta energy: -52.609
Dist. restrs. and SS energy: 1.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -781.041032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.041032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.963591 (E_RNA)
where:
Base-Base interactions energy: -543.087
where: short stacking energy: -235.524
Base-Backbone interact. energy: -0.101
local terms energy: -238.775959
where:
bonds (distance) C4'-P energy: -52.665
bonds (distance) P-C4' energy: -61.340
flat angles C4'-P-C4' energy: -51.336
flat angles P-C4'-P energy: -29.661
tors. eta vs tors. theta energy: -43.774
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -765.513866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.513866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.093557 (E_RNA)
where:
Base-Base interactions energy: -511.153
where: short stacking energy: -219.094
Base-Backbone interact. energy: 2.142
local terms energy: -257.492448
where:
bonds (distance) C4'-P energy: -45.121
bonds (distance) P-C4' energy: -48.836
flat angles C4'-P-C4' energy: -68.742
flat angles P-C4'-P energy: -39.385
tors. eta vs tors. theta energy: -55.409
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -1221.777596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.777596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.895843 (E_RNA)
where:
Base-Base interactions energy: -861.240
where: short stacking energy: -370.415
Base-Backbone interact. energy: -0.189
local terms energy: -360.466880
where:
bonds (distance) C4'-P energy: -61.656
bonds (distance) P-C4' energy: -66.899
flat angles C4'-P-C4' energy: -74.827
flat angles P-C4'-P energy: -56.668
tors. eta vs tors. theta energy: -100.417
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -1124.876107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.876107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.292818 (E_RNA)
where:
Base-Base interactions energy: -786.482
where: short stacking energy: -329.700
Base-Backbone interact. energy: 3.879
local terms energy: -342.690213
where:
bonds (distance) C4'-P energy: -63.126
bonds (distance) P-C4' energy: -64.553
flat angles C4'-P-C4' energy: -73.079
flat angles P-C4'-P energy: -53.865
tors. eta vs tors. theta energy: -88.067
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -1016.901706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.901706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.136042 (E_RNA)
where:
Base-Base interactions energy: -702.025
where: short stacking energy: -290.372
Base-Backbone interact. energy: -0.716
local terms energy: -314.394100
where:
bonds (distance) C4'-P energy: -53.650
bonds (distance) P-C4' energy: -69.193
flat angles C4'-P-C4' energy: -71.584
flat angles P-C4'-P energy: -44.998
tors. eta vs tors. theta energy: -74.968
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -1062.449795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.449795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.847959 (E_RNA)
where:
Base-Base interactions energy: -737.435
where: short stacking energy: -296.376
Base-Backbone interact. energy: -0.799
local terms energy: -324.963856
where:
bonds (distance) C4'-P energy: -58.299
bonds (distance) P-C4' energy: -67.621
flat angles C4'-P-C4' energy: -73.723
flat angles P-C4'-P energy: -42.757
tors. eta vs tors. theta energy: -82.565
Dist. restrs. and SS energy: 0.398 (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: 1
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -1061.837780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.837780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.682025 (E_RNA)
where:
Base-Base interactions energy: -723.949
where: short stacking energy: -292.426
Base-Backbone interact. energy: -0.096
local terms energy: -338.637404
where:
bonds (distance) C4'-P energy: -68.114
bonds (distance) P-C4' energy: -65.856
flat angles C4'-P-C4' energy: -68.230
flat angles P-C4'-P energy: -45.990
tors. eta vs tors. theta energy: -90.447
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -924.856792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.856792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.266227 (E_RNA)
where:
Base-Base interactions energy: -648.943
where: short stacking energy: -259.542
Base-Backbone interact. energy: 1.004
local terms energy: -277.327262
where:
bonds (distance) C4'-P energy: -54.526
bonds (distance) P-C4' energy: -64.738
flat angles C4'-P-C4' energy: -61.728
flat angles P-C4'-P energy: -31.648
tors. eta vs tors. theta energy: -64.688
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -819.521282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.521282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.216732 (E_RNA)
where:
Base-Base interactions energy: -556.126
where: short stacking energy: -242.669
Base-Backbone interact. energy: -0.665
local terms energy: -263.425931
where:
bonds (distance) C4'-P energy: -52.841
bonds (distance) P-C4' energy: -52.785
flat angles C4'-P-C4' energy: -55.704
flat angles P-C4'-P energy: -42.142
tors. eta vs tors. theta energy: -59.953
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -814.885526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.885526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.480779 (E_RNA)
where:
Base-Base interactions energy: -536.977
where: short stacking energy: -239.556
Base-Backbone interact. energy: 3.369
local terms energy: -281.873021
where:
bonds (distance) C4'-P energy: -54.370
bonds (distance) P-C4' energy: -60.067
flat angles C4'-P-C4' energy: -59.734
flat angles P-C4'-P energy: -37.346
tors. eta vs tors. theta energy: -70.356
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -794.017001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.017001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.947484 (E_RNA)
where:
Base-Base interactions energy: -526.468
where: short stacking energy: -230.383
Base-Backbone interact. energy: 0.943
local terms energy: -269.423087
where:
bonds (distance) C4'-P energy: -52.131
bonds (distance) P-C4' energy: -59.246
flat angles C4'-P-C4' energy: -71.758
flat angles P-C4'-P energy: -33.822
tors. eta vs tors. theta energy: -52.465
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -769.728150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.728150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.564514 (E_RNA)
where:
Base-Base interactions energy: -509.304
where: short stacking energy: -205.415
Base-Backbone interact. energy: -0.971
local terms energy: -261.008034
where:
bonds (distance) C4'-P energy: -52.541
bonds (distance) P-C4' energy: -55.611
flat angles C4'-P-C4' energy: -54.914
flat angles P-C4'-P energy: -48.055
tors. eta vs tors. theta energy: -49.887
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -1227.551521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.551521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.886631 (E_RNA)
where:
Base-Base interactions energy: -840.411
where: short stacking energy: -364.766
Base-Backbone interact. energy: -0.806
local terms energy: -386.668884
where:
bonds (distance) C4'-P energy: -72.145
bonds (distance) P-C4' energy: -76.535
flat angles C4'-P-C4' energy: -78.450
flat angles P-C4'-P energy: -56.421
tors. eta vs tors. theta energy: -103.117
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -1152.205988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.205988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.490326 (E_RNA)
where:
Base-Base interactions energy: -802.712
where: short stacking energy: -345.883
Base-Backbone interact. energy: -0.727
local terms energy: -349.051249
where:
bonds (distance) C4'-P energy: -68.724
bonds (distance) P-C4' energy: -63.918
flat angles C4'-P-C4' energy: -76.558
flat angles P-C4'-P energy: -43.367
tors. eta vs tors. theta energy: -96.484
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -1054.196565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.196565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.681526 (E_RNA)
where:
Base-Base interactions energy: -731.312
where: short stacking energy: -302.817
Base-Backbone interact. energy: -1.091
local terms energy: -322.278505
where:
bonds (distance) C4'-P energy: -59.109
bonds (distance) P-C4' energy: -66.342
flat angles C4'-P-C4' energy: -62.417
flat angles P-C4'-P energy: -53.614
tors. eta vs tors. theta energy: -80.797
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -1061.330390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.330390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.533068 (E_RNA)
where:
Base-Base interactions energy: -737.884
where: short stacking energy: -319.101
Base-Backbone interact. energy: -0.339
local terms energy: -323.310509
where:
bonds (distance) C4'-P energy: -64.185
bonds (distance) P-C4' energy: -58.111
flat angles C4'-P-C4' energy: -67.538
flat angles P-C4'-P energy: -48.058
tors. eta vs tors. theta energy: -85.418
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -1040.810530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.810530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.227075 (E_RNA)
where:
Base-Base interactions energy: -736.092
where: short stacking energy: -294.614
Base-Backbone interact. energy: -1.876
local terms energy: -303.259018
where:
bonds (distance) C4'-P energy: -55.053
bonds (distance) P-C4' energy: -61.463
flat angles C4'-P-C4' energy: -63.097
flat angles P-C4'-P energy: -44.728
tors. eta vs tors. theta energy: -78.917
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -939.323990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.323990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.771821 (E_RNA)
where:
Base-Base interactions energy: -637.538
where: short stacking energy: -274.751
Base-Backbone interact. energy: 1.699
local terms energy: -303.932081
where:
bonds (distance) C4'-P energy: -59.809
bonds (distance) P-C4' energy: -53.738
flat angles C4'-P-C4' energy: -60.783
flat angles P-C4'-P energy: -46.392
tors. eta vs tors. theta energy: -83.211
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -848.735129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.735129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.071400 (E_RNA)
where:
Base-Base interactions energy: -562.022
where: short stacking energy: -247.202
Base-Backbone interact. energy: -1.556
local terms energy: -285.493919
where:
bonds (distance) C4'-P energy: -59.240
bonds (distance) P-C4' energy: -60.092
flat angles C4'-P-C4' energy: -61.178
flat angles P-C4'-P energy: -41.569
tors. eta vs tors. theta energy: -63.416
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -800.219225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.219225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.806726 (E_RNA)
where:
Base-Base interactions energy: -507.264
where: short stacking energy: -213.324
Base-Backbone interact. energy: -0.826
local terms energy: -292.716678
where:
bonds (distance) C4'-P energy: -66.562
bonds (distance) P-C4' energy: -59.236
flat angles C4'-P-C4' energy: -63.566
flat angles P-C4'-P energy: -41.703
tors. eta vs tors. theta energy: -61.649
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -787.231028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.231028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.872209 (E_RNA)
where:
Base-Base interactions energy: -521.626
where: short stacking energy: -231.379
Base-Backbone interact. energy: 0.460
local terms energy: -266.706918
where:
bonds (distance) C4'-P energy: -56.622
bonds (distance) P-C4' energy: -64.667
flat angles C4'-P-C4' energy: -60.716
flat angles P-C4'-P energy: -30.505
tors. eta vs tors. theta energy: -54.198
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -758.084046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.084046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.803167 (E_RNA)
where:
Base-Base interactions energy: -513.841
where: short stacking energy: -208.482
Base-Backbone interact. energy: -1.954
local terms energy: -243.008480
where:
bonds (distance) C4'-P energy: -35.658
bonds (distance) P-C4' energy: -63.425
flat angles C4'-P-C4' energy: -60.269
flat angles P-C4'-P energy: -36.399
tors. eta vs tors. theta energy: -47.258
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -1222.509225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.509225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.737796 (E_RNA)
where:
Base-Base interactions energy: -848.632
where: short stacking energy: -362.044
Base-Backbone interact. energy: 1.902
local terms energy: -376.008172
where:
bonds (distance) C4'-P energy: -68.292
bonds (distance) P-C4' energy: -71.701
flat angles C4'-P-C4' energy: -75.676
flat angles P-C4'-P energy: -55.291
tors. eta vs tors. theta energy: -105.048
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -1161.014085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.014085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.250452 (E_RNA)
where:
Base-Base interactions energy: -813.407
where: short stacking energy: -349.180
Base-Backbone interact. energy: -1.899
local terms energy: -345.944793
where:
bonds (distance) C4'-P energy: -57.714
bonds (distance) P-C4' energy: -62.327
flat angles C4'-P-C4' energy: -73.556
flat angles P-C4'-P energy: -54.751
tors. eta vs tors. theta energy: -97.597
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -1046.923818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.923818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.157341 (E_RNA)
where:
Base-Base interactions energy: -696.387
where: short stacking energy: -314.274
Base-Backbone interact. energy: -0.263
local terms energy: -350.507416
where:
bonds (distance) C4'-P energy: -69.106
bonds (distance) P-C4' energy: -66.568
flat angles C4'-P-C4' energy: -76.590
flat angles P-C4'-P energy: -52.314
tors. eta vs tors. theta energy: -85.930
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -1022.670362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.670362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.163869 (E_RNA)
where:
Base-Base interactions energy: -696.873
where: short stacking energy: -289.655
Base-Backbone interact. energy: -0.965
local terms energy: -325.325990
where:
bonds (distance) C4'-P energy: -61.314
bonds (distance) P-C4' energy: -72.488
flat angles C4'-P-C4' energy: -60.147
flat angles P-C4'-P energy: -53.495
tors. eta vs tors. theta energy: -77.881
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -976.793225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.793225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.144123 (E_RNA)
where:
Base-Base interactions energy: -672.474
where: short stacking energy: -280.191
Base-Backbone interact. energy: -0.901
local terms energy: -303.768676
where:
bonds (distance) C4'-P energy: -56.430
bonds (distance) P-C4' energy: -69.331
flat angles C4'-P-C4' energy: -65.549
flat angles P-C4'-P energy: -45.938
tors. eta vs tors. theta energy: -66.520
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -973.376141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.376141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.942562 (E_RNA)
where:
Base-Base interactions energy: -676.465
where: short stacking energy: -266.987
Base-Backbone interact. energy: 0.525
local terms energy: -298.002874
where:
bonds (distance) C4'-P energy: -47.817
bonds (distance) P-C4' energy: -59.821
flat angles C4'-P-C4' energy: -71.382
flat angles P-C4'-P energy: -42.570
tors. eta vs tors. theta energy: -76.413
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -872.141114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.141114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.140955 (E_RNA)
where:
Base-Base interactions energy: -585.220
where: short stacking energy: -254.760
Base-Backbone interact. energy: -1.013
local terms energy: -286.907763
where:
bonds (distance) C4'-P energy: -63.528
bonds (distance) P-C4' energy: -44.048
flat angles C4'-P-C4' energy: -64.402
flat angles P-C4'-P energy: -41.566
tors. eta vs tors. theta energy: -73.364
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -804.247722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.247722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.342948 (E_RNA)
where:
Base-Base interactions energy: -538.595
where: short stacking energy: -223.597
Base-Backbone interact. energy: -0.640
local terms energy: -265.107958
where:
bonds (distance) C4'-P energy: -48.444
bonds (distance) P-C4' energy: -53.037
flat angles C4'-P-C4' energy: -56.308
flat angles P-C4'-P energy: -51.012
tors. eta vs tors. theta energy: -56.308
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -778.478831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.478831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.609248 (E_RNA)
where:
Base-Base interactions energy: -527.778
where: short stacking energy: -244.129
Base-Backbone interact. energy: 0.034
local terms energy: -251.865068
where:
bonds (distance) C4'-P energy: -50.667
bonds (distance) P-C4' energy: -61.227
flat angles C4'-P-C4' energy: -54.822
flat angles P-C4'-P energy: -27.140
tors. eta vs tors. theta energy: -58.009
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -753.258711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.258711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.479210 (E_RNA)
where:
Base-Base interactions energy: -517.164
where: short stacking energy: -205.972
Base-Backbone interact. energy: -1.071
local terms energy: -239.243994
where:
bonds (distance) C4'-P energy: -47.587
bonds (distance) P-C4' energy: -65.273
flat angles C4'-P-C4' energy: -50.608
flat angles P-C4'-P energy: -36.396
tors. eta vs tors. theta energy: -39.379
Dist. restrs. and SS energy: 4.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -1225.846046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.846046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.959993 (E_RNA)
where:
Base-Base interactions energy: -859.253
where: short stacking energy: -358.140
Base-Backbone interact. energy: -0.225
local terms energy: -366.481813
where:
bonds (distance) C4'-P energy: -63.324
bonds (distance) P-C4' energy: -67.380
flat angles C4'-P-C4' energy: -71.399
flat angles P-C4'-P energy: -54.738
tors. eta vs tors. theta energy: -109.641
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -1186.174856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.174856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.609997 (E_RNA)
where:
Base-Base interactions energy: -822.525
where: short stacking energy: -354.713
Base-Backbone interact. energy: -0.681
local terms energy: -363.403874
where:
bonds (distance) C4'-P energy: -68.071
bonds (distance) P-C4' energy: -64.208
flat angles C4'-P-C4' energy: -79.609
flat angles P-C4'-P energy: -48.956
tors. eta vs tors. theta energy: -102.559
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -1045.736012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.736012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.198608 (E_RNA)
where:
Base-Base interactions energy: -708.215
where: short stacking energy: -316.854
Base-Backbone interact. energy: -0.925
local terms energy: -337.059282
where:
bonds (distance) C4'-P energy: -61.063
bonds (distance) P-C4' energy: -65.917
flat angles C4'-P-C4' energy: -69.738
flat angles P-C4'-P energy: -52.424
tors. eta vs tors. theta energy: -87.918
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -1034.305079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.305079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.697891 (E_RNA)
where:
Base-Base interactions energy: -724.900
where: short stacking energy: -305.791
Base-Backbone interact. energy: 2.159
local terms energy: -311.956387
where:
bonds (distance) C4'-P energy: -60.438
bonds (distance) P-C4' energy: -64.827
flat angles C4'-P-C4' energy: -66.244
flat angles P-C4'-P energy: -50.011
tors. eta vs tors. theta energy: -70.436
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -975.755903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.755903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.328010 (E_RNA)
where:
Base-Base interactions energy: -675.555
where: short stacking energy: -289.599
Base-Backbone interact. energy: 0.601
local terms energy: -301.374003
where:
bonds (distance) C4'-P energy: -42.482
bonds (distance) P-C4' energy: -58.568
flat angles C4'-P-C4' energy: -74.417
flat angles P-C4'-P energy: -50.188
tors. eta vs tors. theta energy: -75.720
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -911.612211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.612211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.376024 (E_RNA)
where:
Base-Base interactions energy: -600.695
where: short stacking energy: -274.084
Base-Backbone interact. energy: 1.296
local terms energy: -312.976196
where:
bonds (distance) C4'-P energy: -69.187
bonds (distance) P-C4' energy: -57.144
flat angles C4'-P-C4' energy: -69.174
flat angles P-C4'-P energy: -50.476
tors. eta vs tors. theta energy: -66.995
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -889.316758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.316758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.557805 (E_RNA)
where:
Base-Base interactions energy: -620.268
where: short stacking energy: -254.153
Base-Backbone interact. energy: -1.595
local terms energy: -269.838058
where:
bonds (distance) C4'-P energy: -53.655
bonds (distance) P-C4' energy: -60.654
flat angles C4'-P-C4' energy: -59.616
flat angles P-C4'-P energy: -35.258
tors. eta vs tors. theta energy: -60.655
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.143 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -808.796400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.796400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.330339 (E_RNA)
where:
Base-Base interactions energy: -516.751
where: short stacking energy: -225.173
Base-Backbone interact. energy: -1.799
local terms energy: -290.780919
where:
bonds (distance) C4'-P energy: -66.695
bonds (distance) P-C4' energy: -66.181
flat angles C4'-P-C4' energy: -66.957
flat angles P-C4'-P energy: -35.122
tors. eta vs tors. theta energy: -55.826
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -806.777887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.777887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.022369 (E_RNA)
where:
Base-Base interactions energy: -531.208
where: short stacking energy: -244.258
Base-Backbone interact. energy: -0.914
local terms energy: -274.900780
where:
bonds (distance) C4'-P energy: -51.937
bonds (distance) P-C4' energy: -60.218
flat angles C4'-P-C4' energy: -47.661
flat angles P-C4'-P energy: -54.189
tors. eta vs tors. theta energy: -60.896
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -754.047530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.047530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.314443 (E_RNA)
where:
Base-Base interactions energy: -523.070
where: short stacking energy: -219.716
Base-Backbone interact. energy: -0.996
local terms energy: -230.248496
where:
bonds (distance) C4'-P energy: -49.312
bonds (distance) P-C4' energy: -44.251
flat angles C4'-P-C4' energy: -57.043
flat angles P-C4'-P energy: -27.337
tors. eta vs tors. theta energy: -52.305
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -1222.240852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.240852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.507265 (E_RNA)
where:
Base-Base interactions energy: -862.647
where: short stacking energy: -357.403
Base-Backbone interact. energy: -1.480
local terms energy: -358.380195
where:
bonds (distance) C4'-P energy: -60.525
bonds (distance) P-C4' energy: -63.659
flat angles C4'-P-C4' energy: -77.115
flat angles P-C4'-P energy: -50.760
tors. eta vs tors. theta energy: -106.322
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -1183.435315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.435315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.675676 (E_RNA)
where:
Base-Base interactions energy: -826.517
where: short stacking energy: -347.675
Base-Backbone interact. energy: -0.836
local terms energy: -356.322339
where:
bonds (distance) C4'-P energy: -67.155
bonds (distance) P-C4' energy: -65.696
flat angles C4'-P-C4' energy: -74.431
flat angles P-C4'-P energy: -49.456
tors. eta vs tors. theta energy: -99.585
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -1123.244288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.244288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.693444 (E_RNA)
where:
Base-Base interactions energy: -799.879
where: short stacking energy: -327.290
Base-Backbone interact. energy: 3.299
local terms energy: -327.113846
where:
bonds (distance) C4'-P energy: -61.405
bonds (distance) P-C4' energy: -55.206
flat angles C4'-P-C4' energy: -75.032
flat angles P-C4'-P energy: -57.571
tors. eta vs tors. theta energy: -77.899
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -1024.299902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.299902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.752800 (E_RNA)
where:
Base-Base interactions energy: -697.179
where: short stacking energy: -291.574
Base-Backbone interact. energy: -0.666
local terms energy: -326.907670
where:
bonds (distance) C4'-P energy: -58.598
bonds (distance) P-C4' energy: -60.870
flat angles C4'-P-C4' energy: -72.600
flat angles P-C4'-P energy: -55.135
tors. eta vs tors. theta energy: -79.706
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -959.134448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.134448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.684746 (E_RNA)
where:
Base-Base interactions energy: -671.167
where: short stacking energy: -275.273
Base-Backbone interact. energy: -1.707
local terms energy: -286.811279
where:
bonds (distance) C4'-P energy: -53.768
bonds (distance) P-C4' energy: -56.220
flat angles C4'-P-C4' energy: -58.586
flat angles P-C4'-P energy: -42.644
tors. eta vs tors. theta energy: -75.593
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -910.737376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.737376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.359761 (E_RNA)
where:
Base-Base interactions energy: -608.070
where: short stacking energy: -262.903
Base-Backbone interact. energy: -1.189
local terms energy: -302.100118
where:
bonds (distance) C4'-P energy: -55.562
bonds (distance) P-C4' energy: -60.183
flat angles C4'-P-C4' energy: -70.619
flat angles P-C4'-P energy: -53.341
tors. eta vs tors. theta energy: -62.394
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -891.906755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.906755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.205115 (E_RNA)
where:
Base-Base interactions energy: -594.190
where: short stacking energy: -262.821
Base-Backbone interact. energy: -1.070
local terms energy: -296.944772
where:
bonds (distance) C4'-P energy: -50.261
bonds (distance) P-C4' energy: -60.607
flat angles C4'-P-C4' energy: -69.019
flat angles P-C4'-P energy: -42.511
tors. eta vs tors. theta energy: -74.546
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -819.147107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.147107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.911435 (E_RNA)
where:
Base-Base interactions energy: -531.004
where: short stacking energy: -234.847
Base-Backbone interact. energy: -0.800
local terms energy: -288.106860
where:
bonds (distance) C4'-P energy: -53.012
bonds (distance) P-C4' energy: -65.670
flat angles C4'-P-C4' energy: -65.562
flat angles P-C4'-P energy: -42.680
tors. eta vs tors. theta energy: -61.184
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: 9, replica: 9
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -782.867790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.867790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.348768 (E_RNA)
where:
Base-Base interactions energy: -538.079
where: short stacking energy: -219.219
Base-Backbone interact. energy: 5.027
local terms energy: -250.297161
where:
bonds (distance) C4'-P energy: -47.350
bonds (distance) P-C4' energy: -57.281
flat angles C4'-P-C4' energy: -58.671
flat angles P-C4'-P energy: -43.573
tors. eta vs tors. theta energy: -43.422
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -741.546851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.546851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.985869 (E_RNA)
where:
Base-Base interactions energy: -510.198
where: short stacking energy: -204.283
Base-Backbone interact. energy: -1.415
local terms energy: -230.373320
where:
bonds (distance) C4'-P energy: -44.774
bonds (distance) P-C4' energy: -54.714
flat angles C4'-P-C4' energy: -55.655
flat angles P-C4'-P energy: -32.372
tors. eta vs tors. theta energy: -42.858
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -1205.034125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.034125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.337805 (E_RNA)
where:
Base-Base interactions energy: -840.403
where: short stacking energy: -342.764
Base-Backbone interact. energy: -1.730
local terms energy: -363.204341
where:
bonds (distance) C4'-P energy: -67.462
bonds (distance) P-C4' energy: -69.072
flat angles C4'-P-C4' energy: -77.741
flat angles P-C4'-P energy: -52.962
tors. eta vs tors. theta energy: -95.967
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -1172.875577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.875577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.998612 (E_RNA)
where:
Base-Base interactions energy: -797.492
where: short stacking energy: -342.937
Base-Backbone interact. energy: -1.851
local terms energy: -373.655479
where:
bonds (distance) C4'-P energy: -66.073
bonds (distance) P-C4' energy: -72.506
flat angles C4'-P-C4' energy: -78.212
flat angles P-C4'-P energy: -55.112
tors. eta vs tors. theta energy: -101.753
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -1119.729626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.729626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.383182 (E_RNA)
where:
Base-Base interactions energy: -789.794
where: short stacking energy: -306.400
Base-Backbone interact. energy: -0.927
local terms energy: -329.661671
where:
bonds (distance) C4'-P energy: -56.256
bonds (distance) P-C4' energy: -65.511
flat angles C4'-P-C4' energy: -72.504
flat angles P-C4'-P energy: -56.767
tors. eta vs tors. theta energy: -78.624
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -979.906273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.906273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.457719 (E_RNA)
where:
Base-Base interactions energy: -653.899
where: short stacking energy: -283.870
Base-Backbone interact. energy: -1.304
local terms energy: -325.254615
where:
bonds (distance) C4'-P energy: -65.082
bonds (distance) P-C4' energy: -58.504
flat angles C4'-P-C4' energy: -71.733
flat angles P-C4'-P energy: -49.911
tors. eta vs tors. theta energy: -80.025
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -989.849174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.849174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.175343 (E_RNA)
where:
Base-Base interactions energy: -678.444
where: short stacking energy: -288.401
Base-Backbone interact. energy: -0.848
local terms energy: -310.883247
where:
bonds (distance) C4'-P energy: -59.310
bonds (distance) P-C4' energy: -68.302
flat angles C4'-P-C4' energy: -67.849
flat angles P-C4'-P energy: -36.384
tors. eta vs tors. theta energy: -79.039
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -903.647299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.647299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.188277 (E_RNA)
where:
Base-Base interactions energy: -614.187
where: short stacking energy: -249.129
Base-Backbone interact. energy: 2.705
local terms energy: -294.030901
where:
bonds (distance) C4'-P energy: -62.484
bonds (distance) P-C4' energy: -56.818
flat angles C4'-P-C4' energy: -71.025
flat angles P-C4'-P energy: -39.076
tors. eta vs tors. theta energy: -64.628
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -899.232579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.232579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.155744 (E_RNA)
where:
Base-Base interactions energy: -605.598
where: short stacking energy: -269.615
Base-Backbone interact. energy: -0.834
local terms energy: -293.723113
where:
bonds (distance) C4'-P energy: -57.097
bonds (distance) P-C4' energy: -61.043
flat angles C4'-P-C4' energy: -72.921
flat angles P-C4'-P energy: -43.388
tors. eta vs tors. theta energy: -59.273
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -805.386363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.386363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.136371 (E_RNA)
where:
Base-Base interactions energy: -535.091
where: short stacking energy: -216.657
Base-Backbone interact. energy: -3.192
local terms energy: -267.853704
where:
bonds (distance) C4'-P energy: -63.955
bonds (distance) P-C4' energy: -54.595
flat angles C4'-P-C4' energy: -58.557
flat angles P-C4'-P energy: -44.795
tors. eta vs tors. theta energy: -45.952
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -754.725928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.725928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.303628 (E_RNA)
where:
Base-Base interactions energy: -528.436
where: short stacking energy: -228.167
Base-Backbone interact. energy: -0.356
local terms energy: -226.512338
where:
bonds (distance) C4'-P energy: -36.233
bonds (distance) P-C4' energy: -59.268
flat angles C4'-P-C4' energy: -56.935
flat angles P-C4'-P energy: -34.960
tors. eta vs tors. theta energy: -39.117
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -737.866088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.866088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.028196 (E_RNA)
where:
Base-Base interactions energy: -496.404
where: short stacking energy: -199.562
Base-Backbone interact. energy: -0.854
local terms energy: -240.769461
where:
bonds (distance) C4'-P energy: -45.714
bonds (distance) P-C4' energy: -50.943
flat angles C4'-P-C4' energy: -57.324
flat angles P-C4'-P energy: -44.223
tors. eta vs tors. theta energy: -42.565
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -1223.070817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.070817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.723796 (E_RNA)
where:
Base-Base interactions energy: -848.419
where: short stacking energy: -371.895
Base-Backbone interact. energy: -1.581
local terms energy: -373.723222
where:
bonds (distance) C4'-P energy: -65.329
bonds (distance) P-C4' energy: -71.294
flat angles C4'-P-C4' energy: -83.471
flat angles P-C4'-P energy: -48.070
tors. eta vs tors. theta energy: -105.558
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -1181.054181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.054181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.701119 (E_RNA)
where:
Base-Base interactions energy: -828.346
where: short stacking energy: -330.035
Base-Backbone interact. energy: -1.369
local terms energy: -351.986932
where:
bonds (distance) C4'-P energy: -68.712
bonds (distance) P-C4' energy: -61.065
flat angles C4'-P-C4' energy: -76.784
flat angles P-C4'-P energy: -53.306
tors. eta vs tors. theta energy: -92.120
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -1102.007991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.007991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.545762 (E_RNA)
where:
Base-Base interactions energy: -763.221
where: short stacking energy: -301.432
Base-Backbone interact. energy: -2.958
local terms energy: -336.367081
where:
bonds (distance) C4'-P energy: -68.270
bonds (distance) P-C4' energy: -70.643
flat angles C4'-P-C4' energy: -75.094
flat angles P-C4'-P energy: -49.556
tors. eta vs tors. theta energy: -72.804
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -1022.043303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.043303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.644555 (E_RNA)
where:
Base-Base interactions energy: -679.147
where: short stacking energy: -310.126
Base-Backbone interact. energy: -1.212
local terms energy: -342.285039
where:
bonds (distance) C4'-P energy: -68.755
bonds (distance) P-C4' energy: -72.010
flat angles C4'-P-C4' energy: -69.937
flat angles P-C4'-P energy: -38.566
tors. eta vs tors. theta energy: -93.017
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -956.066486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.066486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.403925 (E_RNA)
where:
Base-Base interactions energy: -653.251
where: short stacking energy: -289.428
Base-Backbone interact. energy: -1.834
local terms energy: -301.318285
where:
bonds (distance) C4'-P energy: -59.690
bonds (distance) P-C4' energy: -60.267
flat angles C4'-P-C4' energy: -60.721
flat angles P-C4'-P energy: -50.408
tors. eta vs tors. theta energy: -70.233
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -922.375391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.375391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.342150 (E_RNA)
where:
Base-Base interactions energy: -628.176
where: short stacking energy: -280.736
Base-Backbone interact. energy: -0.320
local terms energy: -297.265606
where:
bonds (distance) C4'-P energy: -57.381
bonds (distance) P-C4' energy: -60.387
flat angles C4'-P-C4' energy: -66.976
flat angles P-C4'-P energy: -40.531
tors. eta vs tors. theta energy: -71.992
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.419 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -896.415213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.415213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.777851 (E_RNA)
where:
Base-Base interactions energy: -619.858
where: short stacking energy: -251.745
Base-Backbone interact. energy: -1.040
local terms energy: -275.879618
where:
bonds (distance) C4'-P energy: -48.091
bonds (distance) P-C4' energy: -66.517
flat angles C4'-P-C4' energy: -60.717
flat angles P-C4'-P energy: -42.447
tors. eta vs tors. theta energy: -58.107
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -814.310515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.310515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.478006 (E_RNA)
where:
Base-Base interactions energy: -546.956
where: short stacking energy: -231.637
Base-Backbone interact. energy: -3.699
local terms energy: -263.823049
where:
bonds (distance) C4'-P energy: -62.811
bonds (distance) P-C4' energy: -52.962
flat angles C4'-P-C4' energy: -55.184
flat angles P-C4'-P energy: -37.152
tors. eta vs tors. theta energy: -55.714
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -783.283737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.283737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.577706 (E_RNA)
where:
Base-Base interactions energy: -520.467
where: short stacking energy: -223.630
Base-Backbone interact. energy: 0.056
local terms energy: -263.166444
where:
bonds (distance) C4'-P energy: -62.265
bonds (distance) P-C4' energy: -62.835
flat angles C4'-P-C4' energy: -68.283
flat angles P-C4'-P energy: -24.226
tors. eta vs tors. theta energy: -45.558
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -752.132837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.132837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.049521 (E_RNA)
where:
Base-Base interactions energy: -507.423
where: short stacking energy: -208.043
Base-Backbone interact. energy: -0.337
local terms energy: -245.289433
where:
bonds (distance) C4'-P energy: -49.239
bonds (distance) P-C4' energy: -61.942
flat angles C4'-P-C4' energy: -53.873
flat angles P-C4'-P energy: -39.369
tors. eta vs tors. theta energy: -40.865
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -1201.721414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.721414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.287113 (E_RNA)
where:
Base-Base interactions energy: -820.218
where: short stacking energy: -366.675
Base-Backbone interact. energy: 0.078
local terms energy: -382.146443
where:
bonds (distance) C4'-P energy: -78.828
bonds (distance) P-C4' energy: -66.868
flat angles C4'-P-C4' energy: -76.542
flat angles P-C4'-P energy: -58.495
tors. eta vs tors. theta energy: -101.412
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -1192.741501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.741501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.904102 (E_RNA)
where:
Base-Base interactions energy: -831.016
where: short stacking energy: -351.094
Base-Backbone interact. energy: -2.036
local terms energy: -359.851309
where:
bonds (distance) C4'-P energy: -69.539
bonds (distance) P-C4' energy: -63.127
flat angles C4'-P-C4' energy: -75.886
flat angles P-C4'-P energy: -51.449
tors. eta vs tors. theta energy: -99.850
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -1131.495800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.495800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.665550 (E_RNA)
where:
Base-Base interactions energy: -794.986
where: short stacking energy: -301.343
Base-Backbone interact. energy: -1.533
local terms energy: -335.145932
where:
bonds (distance) C4'-P energy: -60.310
bonds (distance) P-C4' energy: -66.651
flat angles C4'-P-C4' energy: -68.721
flat angles P-C4'-P energy: -58.441
tors. eta vs tors. theta energy: -81.023
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -1020.640786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.640786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.193412 (E_RNA)
where:
Base-Base interactions energy: -679.058
where: short stacking energy: -309.318
Base-Backbone interact. energy: -0.915
local terms energy: -341.220190
where:
bonds (distance) C4'-P energy: -56.900
bonds (distance) P-C4' energy: -71.777
flat angles C4'-P-C4' energy: -72.292
flat angles P-C4'-P energy: -52.132
tors. eta vs tors. theta energy: -88.120
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -942.674598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.674598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.502687 (E_RNA)
where:
Base-Base interactions energy: -643.079
where: short stacking energy: -278.040
Base-Backbone interact. energy: 1.097
local terms energy: -301.741702
where:
bonds (distance) C4'-P energy: -50.953
bonds (distance) P-C4' energy: -77.121
flat angles C4'-P-C4' energy: -57.151
flat angles P-C4'-P energy: -41.003
tors. eta vs tors. theta energy: -75.513
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -909.175238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.175238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.273063 (E_RNA)
where:
Base-Base interactions energy: -616.550
where: short stacking energy: -260.074
Base-Backbone interact. energy: 0.422
local terms energy: -293.145110
where:
bonds (distance) C4'-P energy: -50.816
bonds (distance) P-C4' energy: -59.904
flat angles C4'-P-C4' energy: -64.845
flat angles P-C4'-P energy: -49.893
tors. eta vs tors. theta energy: -67.686
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -880.115663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.115663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.327245 (E_RNA)
where:
Base-Base interactions energy: -590.864
where: short stacking energy: -260.938
Base-Backbone interact. energy: -0.419
local terms energy: -289.045180
where:
bonds (distance) C4'-P energy: -41.941
bonds (distance) P-C4' energy: -75.185
flat angles C4'-P-C4' energy: -72.434
flat angles P-C4'-P energy: -35.097
tors. eta vs tors. theta energy: -64.387
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -816.245138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.245138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.619609 (E_RNA)
where:
Base-Base interactions energy: -541.803
where: short stacking energy: -223.545
Base-Backbone interact. energy: -1.817
local terms energy: -272.999508
where:
bonds (distance) C4'-P energy: -60.351
bonds (distance) P-C4' energy: -65.257
flat angles C4'-P-C4' energy: -61.121
flat angles P-C4'-P energy: -38.238
tors. eta vs tors. theta energy: -48.032
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -815.439350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.439350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.993325 (E_RNA)
where:
Base-Base interactions energy: -536.522
where: short stacking energy: -235.640
Base-Backbone interact. energy: -0.949
local terms energy: -278.522386
where:
bonds (distance) C4'-P energy: -52.347
bonds (distance) P-C4' energy: -67.156
flat angles C4'-P-C4' energy: -62.782
flat angles P-C4'-P energy: -43.649
tors. eta vs tors. theta energy: -52.589
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -752.211247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.211247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.520037 (E_RNA)
where:
Base-Base interactions energy: -506.373
where: short stacking energy: -197.566
Base-Backbone interact. energy: -1.225
local terms energy: -244.922780
where:
bonds (distance) C4'-P energy: -49.939
bonds (distance) P-C4' energy: -52.210
flat angles C4'-P-C4' energy: -50.629
flat angles P-C4'-P energy: -42.583
tors. eta vs tors. theta energy: -49.562
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -1184.620993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.620993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.871160 (E_RNA)
where:
Base-Base interactions energy: -799.665
where: short stacking energy: -353.974
Base-Backbone interact. energy: 0.878
local terms energy: -386.084696
where:
bonds (distance) C4'-P energy: -79.140
bonds (distance) P-C4' energy: -74.513
flat angles C4'-P-C4' energy: -73.412
flat angles P-C4'-P energy: -53.464
tors. eta vs tors. theta energy: -105.555
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -1169.029787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.029787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.367618 (E_RNA)
where:
Base-Base interactions energy: -811.015
where: short stacking energy: -351.791
Base-Backbone interact. energy: -2.525
local terms energy: -355.827581
where:
bonds (distance) C4'-P energy: -69.889
bonds (distance) P-C4' energy: -65.157
flat angles C4'-P-C4' energy: -64.124
flat angles P-C4'-P energy: -50.336
tors. eta vs tors. theta energy: -106.321
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -1116.725421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.725421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.137201 (E_RNA)
where:
Base-Base interactions energy: -778.985
where: short stacking energy: -305.229
Base-Backbone interact. energy: -2.347
local terms energy: -336.702106
where:
bonds (distance) C4'-P energy: -69.966
bonds (distance) P-C4' energy: -63.413
flat angles C4'-P-C4' energy: -70.266
flat angles P-C4'-P energy: -57.118
tors. eta vs tors. theta energy: -75.939
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -1005.420543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.420543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.647653 (E_RNA)
where:
Base-Base interactions energy: -678.273
where: short stacking energy: -290.526
Base-Backbone interact. energy: -0.831
local terms energy: -328.917330
where:
bonds (distance) C4'-P energy: -67.668
bonds (distance) P-C4' energy: -63.641
flat angles C4'-P-C4' energy: -71.025
flat angles P-C4'-P energy: -50.139
tors. eta vs tors. theta energy: -76.444
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.373 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -923.430895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.430895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.896125 (E_RNA)
where:
Base-Base interactions energy: -628.387
where: short stacking energy: -274.291
Base-Backbone interact. energy: 0.280
local terms energy: -295.788718
where:
bonds (distance) C4'-P energy: -65.458
bonds (distance) P-C4' energy: -63.567
flat angles C4'-P-C4' energy: -57.341
flat angles P-C4'-P energy: -41.861
tors. eta vs tors. theta energy: -67.561
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -919.419702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.419702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.725865 (E_RNA)
where:
Base-Base interactions energy: -632.173
where: short stacking energy: -292.589
Base-Backbone interact. energy: -0.864
local terms energy: -286.688377
where:
bonds (distance) C4'-P energy: -45.415
bonds (distance) P-C4' energy: -62.605
flat angles C4'-P-C4' energy: -64.845
flat angles P-C4'-P energy: -41.359
tors. eta vs tors. theta energy: -72.463
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -830.070947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.070947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.578079 (E_RNA)
where:
Base-Base interactions energy: -536.166
where: short stacking energy: -230.980
Base-Backbone interact. energy: -1.521
local terms energy: -292.890604
where:
bonds (distance) C4'-P energy: -55.305
bonds (distance) P-C4' energy: -65.283
flat angles C4'-P-C4' energy: -65.693
flat angles P-C4'-P energy: -41.890
tors. eta vs tors. theta energy: -64.719
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -807.789557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.789557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.774057 (E_RNA)
where:
Base-Base interactions energy: -533.433
where: short stacking energy: -228.535
Base-Backbone interact. energy: 0.508
local terms energy: -275.849454
where:
bonds (distance) C4'-P energy: -66.483
bonds (distance) P-C4' energy: -53.997
flat angles C4'-P-C4' energy: -65.491
flat angles P-C4'-P energy: -37.431
tors. eta vs tors. theta energy: -52.447
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -780.287844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.287844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.752272 (E_RNA)
where:
Base-Base interactions energy: -519.219
where: short stacking energy: -223.789
Base-Backbone interact. energy: -0.395
local terms energy: -261.138663
where:
bonds (distance) C4'-P energy: -45.600
bonds (distance) P-C4' energy: -43.876
flat angles C4'-P-C4' energy: -63.148
flat angles P-C4'-P energy: -47.768
tors. eta vs tors. theta energy: -60.746
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -763.632460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.632460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.926234 (E_RNA)
where:
Base-Base interactions energy: -512.142
where: short stacking energy: -214.522
Base-Backbone interact. energy: -0.629
local terms energy: -251.154610
where:
bonds (distance) C4'-P energy: -50.939
bonds (distance) P-C4' energy: -55.582
flat angles C4'-P-C4' energy: -60.224
flat angles P-C4'-P energy: -37.734
tors. eta vs tors. theta energy: -46.676
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -1205.341879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.341879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.432973 (E_RNA)
where:
Base-Base interactions energy: -829.787
where: short stacking energy: -365.930
Base-Backbone interact. energy: -0.898
local terms energy: -374.747877
where:
bonds (distance) C4'-P energy: -72.719
bonds (distance) P-C4' energy: -68.628
flat angles C4'-P-C4' energy: -81.212
flat angles P-C4'-P energy: -51.113
tors. eta vs tors. theta energy: -101.075
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -1157.357976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.357976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.461042 (E_RNA)
where:
Base-Base interactions energy: -823.880
where: short stacking energy: -320.321
Base-Backbone interact. energy: -2.626
local terms energy: -330.954431
where:
bonds (distance) C4'-P energy: -60.187
bonds (distance) P-C4' energy: -67.855
flat angles C4'-P-C4' energy: -63.019
flat angles P-C4'-P energy: -47.817
tors. eta vs tors. theta energy: -92.078
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -1107.567565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.567565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.413804 (E_RNA)
where:
Base-Base interactions energy: -777.189
where: short stacking energy: -299.797
Base-Backbone interact. energy: -1.560
local terms energy: -329.856034
where:
bonds (distance) C4'-P energy: -61.715
bonds (distance) P-C4' energy: -71.256
flat angles C4'-P-C4' energy: -73.765
flat angles P-C4'-P energy: -41.595
tors. eta vs tors. theta energy: -81.526
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -978.034479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.034479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.335557 (E_RNA)
where:
Base-Base interactions energy: -656.369
where: short stacking energy: -273.812
Base-Backbone interact. energy: 0.180
local terms energy: -322.146073
where:
bonds (distance) C4'-P energy: -67.256
bonds (distance) P-C4' energy: -65.367
flat angles C4'-P-C4' energy: -65.267
flat angles P-C4'-P energy: -48.519
tors. eta vs tors. theta energy: -75.737
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -922.326215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.326215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.212883 (E_RNA)
where:
Base-Base interactions energy: -625.466
where: short stacking energy: -279.558
Base-Backbone interact. energy: -0.741
local terms energy: -297.006175
where:
bonds (distance) C4'-P energy: -51.146
bonds (distance) P-C4' energy: -55.813
flat angles C4'-P-C4' energy: -73.199
flat angles P-C4'-P energy: -44.915
tors. eta vs tors. theta energy: -71.932
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: 6, replica: 1
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -919.350908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.350908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.817797 (E_RNA)
where:
Base-Base interactions energy: -618.782
where: short stacking energy: -272.026
Base-Backbone interact. energy: -1.434
local terms energy: -299.602251
where:
bonds (distance) C4'-P energy: -61.019
bonds (distance) P-C4' energy: -71.115
flat angles C4'-P-C4' energy: -61.495
flat angles P-C4'-P energy: -44.404
tors. eta vs tors. theta energy: -61.569
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -845.981627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.981627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.988292 (E_RNA)
where:
Base-Base interactions energy: -565.316
where: short stacking energy: -265.395
Base-Backbone interact. energy: -0.676
local terms energy: -280.995900
where:
bonds (distance) C4'-P energy: -59.424
bonds (distance) P-C4' energy: -63.335
flat angles C4'-P-C4' energy: -66.385
flat angles P-C4'-P energy: -31.932
tors. eta vs tors. theta energy: -59.920
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -798.685970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.685970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.381986 (E_RNA)
where:
Base-Base interactions energy: -528.881
where: short stacking energy: -210.087
Base-Backbone interact. energy: -1.053
local terms energy: -269.447970
where:
bonds (distance) C4'-P energy: -56.391
bonds (distance) P-C4' energy: -57.782
flat angles C4'-P-C4' energy: -60.858
flat angles P-C4'-P energy: -44.183
tors. eta vs tors. theta energy: -50.234
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -801.314910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.314910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.676091 (E_RNA)
where:
Base-Base interactions energy: -527.209
where: short stacking energy: -208.129
Base-Backbone interact. energy: -2.371
local terms energy: -272.096366
where:
bonds (distance) C4'-P energy: -57.194
bonds (distance) P-C4' energy: -68.750
flat angles C4'-P-C4' energy: -45.659
flat angles P-C4'-P energy: -48.831
tors. eta vs tors. theta energy: -51.662
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -771.037342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.037342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.472863 (E_RNA)
where:
Base-Base interactions energy: -530.444
where: short stacking energy: -230.680
Base-Backbone interact. energy: -2.166
local terms energy: -238.862898
where:
bonds (distance) C4'-P energy: -50.143
bonds (distance) P-C4' energy: -30.182
flat angles C4'-P-C4' energy: -57.972
flat angles P-C4'-P energy: -41.443
tors. eta vs tors. theta energy: -59.123
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -1187.716679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.716679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.968289 (E_RNA)
where:
Base-Base interactions energy: -834.833
where: short stacking energy: -371.651
Base-Backbone interact. energy: -0.231
local terms energy: -352.904350
where:
bonds (distance) C4'-P energy: -63.312
bonds (distance) P-C4' energy: -57.131
flat angles C4'-P-C4' energy: -76.575
flat angles P-C4'-P energy: -52.611
tors. eta vs tors. theta energy: -103.276
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -1166.791340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.791340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.003170 (E_RNA)
where:
Base-Base interactions energy: -828.623
where: short stacking energy: -338.075
Base-Backbone interact. energy: -3.862
local terms energy: -334.517688
where:
bonds (distance) C4'-P energy: -62.329
bonds (distance) P-C4' energy: -54.862
flat angles C4'-P-C4' energy: -67.273
flat angles P-C4'-P energy: -56.225
tors. eta vs tors. theta energy: -93.829
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -1127.953243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.953243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.680414 (E_RNA)
where:
Base-Base interactions energy: -810.180
where: short stacking energy: -323.561
Base-Backbone interact. energy: 1.100
local terms energy: -319.600135
where:
bonds (distance) C4'-P energy: -56.765
bonds (distance) P-C4' energy: -63.619
flat angles C4'-P-C4' energy: -61.242
flat angles P-C4'-P energy: -57.079
tors. eta vs tors. theta energy: -80.895
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -969.491711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.491711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.351600 (E_RNA)
where:
Base-Base interactions energy: -668.853
where: short stacking energy: -305.018
Base-Backbone interact. energy: 0.958
local terms energy: -302.456295
where:
bonds (distance) C4'-P energy: -59.043
bonds (distance) P-C4' energy: -62.812
flat angles C4'-P-C4' energy: -66.992
flat angles P-C4'-P energy: -42.252
tors. eta vs tors. theta energy: -71.358
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -984.688141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.688141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.332479 (E_RNA)
where:
Base-Base interactions energy: -685.080
where: short stacking energy: -287.692
Base-Backbone interact. energy: 0.837
local terms energy: -301.089598
where:
bonds (distance) C4'-P energy: -54.807
bonds (distance) P-C4' energy: -66.410
flat angles C4'-P-C4' energy: -65.405
flat angles P-C4'-P energy: -38.896
tors. eta vs tors. theta energy: -75.573
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -906.926102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.926102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.250112 (E_RNA)
where:
Base-Base interactions energy: -610.451
where: short stacking energy: -251.421
Base-Backbone interact. energy: -1.360
local terms energy: -295.438682
where:
bonds (distance) C4'-P energy: -58.857
bonds (distance) P-C4' energy: -59.581
flat angles C4'-P-C4' energy: -60.807
flat angles P-C4'-P energy: -45.552
tors. eta vs tors. theta energy: -70.641
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -867.264210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.264210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.417369 (E_RNA)
where:
Base-Base interactions energy: -578.220
where: short stacking energy: -250.106
Base-Backbone interact. energy: -0.566
local terms energy: -289.630923
where:
bonds (distance) C4'-P energy: -50.750
bonds (distance) P-C4' energy: -65.484
flat angles C4'-P-C4' energy: -61.243
flat angles P-C4'-P energy: -48.886
tors. eta vs tors. theta energy: -63.267
Dist. restrs. and SS energy: 1.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -813.845219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.845219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.547981 (E_RNA)
where:
Base-Base interactions energy: -554.994
where: short stacking energy: -235.868
Base-Backbone interact. energy: -0.618
local terms energy: -258.936057
where:
bonds (distance) C4'-P energy: -54.512
bonds (distance) P-C4' energy: -60.238
flat angles C4'-P-C4' energy: -62.442
flat angles P-C4'-P energy: -28.486
tors. eta vs tors. theta energy: -53.259
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -813.200665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.200665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.801786 (E_RNA)
where:
Base-Base interactions energy: -553.978
where: short stacking energy: -245.106
Base-Backbone interact. energy: 1.061
local terms energy: -260.884892
where:
bonds (distance) C4'-P energy: -44.283
bonds (distance) P-C4' energy: -56.333
flat angles C4'-P-C4' energy: -55.888
flat angles P-C4'-P energy: -45.032
tors. eta vs tors. theta energy: -59.349
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -764.007987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.007987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.641473 (E_RNA)
where:
Base-Base interactions energy: -504.949
where: short stacking energy: -201.001
Base-Backbone interact. energy: -1.788
local terms energy: -257.904327
where:
bonds (distance) C4'-P energy: -67.585
bonds (distance) P-C4' energy: -52.527
flat angles C4'-P-C4' energy: -57.102
flat angles P-C4'-P energy: -30.918
tors. eta vs tors. theta energy: -49.772
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -1190.266963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.266963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.418614 (E_RNA)
where:
Base-Base interactions energy: -816.531
where: short stacking energy: -359.333
Base-Backbone interact. energy: -2.260
local terms energy: -371.628352
where:
bonds (distance) C4'-P energy: -66.949
bonds (distance) P-C4' energy: -73.240
flat angles C4'-P-C4' energy: -70.734
flat angles P-C4'-P energy: -56.530
tors. eta vs tors. theta energy: -104.176
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -1155.325407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.325407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.599324 (E_RNA)
where:
Base-Base interactions energy: -813.465
where: short stacking energy: -338.034
Base-Backbone interact. energy: -2.165
local terms energy: -339.969172
where:
bonds (distance) C4'-P energy: -60.809
bonds (distance) P-C4' energy: -60.188
flat angles C4'-P-C4' energy: -74.181
flat angles P-C4'-P energy: -54.592
tors. eta vs tors. theta energy: -90.199
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -1089.430789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.430789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.547154 (E_RNA)
where:
Base-Base interactions energy: -767.548
where: short stacking energy: -303.218
Base-Backbone interact. energy: 1.763
local terms energy: -323.762297
where:
bonds (distance) C4'-P energy: -65.092
bonds (distance) P-C4' energy: -62.575
flat angles C4'-P-C4' energy: -68.534
flat angles P-C4'-P energy: -49.156
tors. eta vs tors. theta energy: -78.405
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -1032.731140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.731140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.181523 (E_RNA)
where:
Base-Base interactions energy: -716.403
where: short stacking energy: -300.780
Base-Backbone interact. energy: 0.443
local terms energy: -317.221353
where:
bonds (distance) C4'-P energy: -59.408
bonds (distance) P-C4' energy: -59.385
flat angles C4'-P-C4' energy: -80.246
flat angles P-C4'-P energy: -43.795
tors. eta vs tors. theta energy: -74.387
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -947.724594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.724594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.145159 (E_RNA)
where:
Base-Base interactions energy: -643.930
where: short stacking energy: -274.421
Base-Backbone interact. energy: -0.244
local terms energy: -303.971207
where:
bonds (distance) C4'-P energy: -60.722
bonds (distance) P-C4' energy: -55.775
flat angles C4'-P-C4' energy: -65.263
flat angles P-C4'-P energy: -45.893
tors. eta vs tors. theta energy: -76.317
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -911.699450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.699450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.966973 (E_RNA)
where:
Base-Base interactions energy: -613.433
where: short stacking energy: -264.470
Base-Backbone interact. energy: 1.134
local terms energy: -299.667721
where:
bonds (distance) C4'-P energy: -55.836
bonds (distance) P-C4' energy: -68.267
flat angles C4'-P-C4' energy: -55.380
flat angles P-C4'-P energy: -50.983
tors. eta vs tors. theta energy: -69.202
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -852.173162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.173162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.500140 (E_RNA)
where:
Base-Base interactions energy: -562.784
where: short stacking energy: -259.541
Base-Backbone interact. energy: -0.705
local terms energy: -289.010583
where:
bonds (distance) C4'-P energy: -52.225
bonds (distance) P-C4' energy: -62.878
flat angles C4'-P-C4' energy: -73.777
flat angles P-C4'-P energy: -35.146
tors. eta vs tors. theta energy: -64.985
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -842.113045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.113045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.987852 (E_RNA)
where:
Base-Base interactions energy: -569.122
where: short stacking energy: -263.067
Base-Backbone interact. energy: -3.115
local terms energy: -270.751360
where:
bonds (distance) C4'-P energy: -57.308
bonds (distance) P-C4' energy: -47.498
flat angles C4'-P-C4' energy: -54.660
flat angles P-C4'-P energy: -51.869
tors. eta vs tors. theta energy: -59.417
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -812.371149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.371149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.924608 (E_RNA)
where:
Base-Base interactions energy: -547.611
where: short stacking energy: -246.276
Base-Backbone interact. energy: 0.058
local terms energy: -265.371776
where:
bonds (distance) C4'-P energy: -59.347
bonds (distance) P-C4' energy: -58.104
flat angles C4'-P-C4' energy: -58.875
flat angles P-C4'-P energy: -33.469
tors. eta vs tors. theta energy: -55.576
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -768.839645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.839645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.274536 (E_RNA)
where:
Base-Base interactions energy: -534.096
where: short stacking energy: -226.858
Base-Backbone interact. energy: 0.986
local terms energy: -236.164748
where:
bonds (distance) C4'-P energy: -56.304
bonds (distance) P-C4' energy: -49.792
flat angles C4'-P-C4' energy: -57.751
flat angles P-C4'-P energy: -33.182
tors. eta vs tors. theta energy: -39.135
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -1193.821738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.821738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.024740 (E_RNA)
where:
Base-Base interactions energy: -829.889
where: short stacking energy: -357.533
Base-Backbone interact. energy: -0.017
local terms energy: -364.119063
where:
bonds (distance) C4'-P energy: -72.068
bonds (distance) P-C4' energy: -75.952
flat angles C4'-P-C4' energy: -71.952
flat angles P-C4'-P energy: -51.309
tors. eta vs tors. theta energy: -92.838
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -1158.630851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.630851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.959252 (E_RNA)
where:
Base-Base interactions energy: -816.497
where: short stacking energy: -349.625
Base-Backbone interact. energy: -2.872
local terms energy: -339.590190
where:
bonds (distance) C4'-P energy: -67.481
bonds (distance) P-C4' energy: -68.999
flat angles C4'-P-C4' energy: -67.309
flat angles P-C4'-P energy: -42.185
tors. eta vs tors. theta energy: -93.616
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -1107.912661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.912661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.062832 (E_RNA)
where:
Base-Base interactions energy: -758.759
where: short stacking energy: -322.049
Base-Backbone interact. energy: -0.413
local terms energy: -348.890289
where:
bonds (distance) C4'-P energy: -65.484
bonds (distance) P-C4' energy: -64.001
flat angles C4'-P-C4' energy: -74.151
flat angles P-C4'-P energy: -54.582
tors. eta vs tors. theta energy: -90.672
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -1049.377157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.377157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.678303 (E_RNA)
where:
Base-Base interactions energy: -752.273
where: short stacking energy: -323.809
Base-Backbone interact. energy: -0.585
local terms energy: -296.820208
where:
bonds (distance) C4'-P energy: -53.091
bonds (distance) P-C4' energy: -55.753
flat angles C4'-P-C4' energy: -65.502
flat angles P-C4'-P energy: -38.677
tors. eta vs tors. theta energy: -83.797
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -951.397304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.397304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.258725 (E_RNA)
where:
Base-Base interactions energy: -647.237
where: short stacking energy: -282.060
Base-Backbone interact. energy: -1.020
local terms energy: -304.001982
where:
bonds (distance) C4'-P energy: -65.655
bonds (distance) P-C4' energy: -63.566
flat angles C4'-P-C4' energy: -65.646
flat angles P-C4'-P energy: -46.095
tors. eta vs tors. theta energy: -63.040
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -947.310695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.310695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.877395 (E_RNA)
where:
Base-Base interactions energy: -635.781
where: short stacking energy: -279.571
Base-Backbone interact. energy: -0.410
local terms energy: -311.686965
where:
bonds (distance) C4'-P energy: -56.967
bonds (distance) P-C4' energy: -61.049
flat angles C4'-P-C4' energy: -68.008
flat angles P-C4'-P energy: -47.016
tors. eta vs tors. theta energy: -78.646
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -829.093443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.093443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.453496 (E_RNA)
where:
Base-Base interactions energy: -546.901
where: short stacking energy: -244.648
Base-Backbone interact. energy: -0.684
local terms energy: -281.869116
where:
bonds (distance) C4'-P energy: -43.243
bonds (distance) P-C4' energy: -57.904
flat angles C4'-P-C4' energy: -70.665
flat angles P-C4'-P energy: -38.875
tors. eta vs tors. theta energy: -71.181
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -825.347477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.347477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.846605 (E_RNA)
where:
Base-Base interactions energy: -560.061
where: short stacking energy: -226.697
Base-Backbone interact. energy: -1.114
local terms energy: -264.672136
where:
bonds (distance) C4'-P energy: -60.201
bonds (distance) P-C4' energy: -54.521
flat angles C4'-P-C4' energy: -54.631
flat angles P-C4'-P energy: -44.076
tors. eta vs tors. theta energy: -51.242
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -773.564093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.564093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.022458 (E_RNA)
where:
Base-Base interactions energy: -515.457
where: short stacking energy: -229.831
Base-Backbone interact. energy: 0.409
local terms energy: -258.975165
where:
bonds (distance) C4'-P energy: -50.711
bonds (distance) P-C4' energy: -55.724
flat angles C4'-P-C4' energy: -68.047
flat angles P-C4'-P energy: -32.911
tors. eta vs tors. theta energy: -51.582
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -781.537356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.537356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.107378 (E_RNA)
where:
Base-Base interactions energy: -508.449
where: short stacking energy: -214.294
Base-Backbone interact. energy: -0.917
local terms energy: -272.740747
where:
bonds (distance) C4'-P energy: -59.352
bonds (distance) P-C4' energy: -62.196
flat angles C4'-P-C4' energy: -56.564
flat angles P-C4'-P energy: -38.070
tors. eta vs tors. theta energy: -56.559
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -1182.514733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.514733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.837470 (E_RNA)
where:
Base-Base interactions energy: -817.694
where: short stacking energy: -370.174
Base-Backbone interact. energy: -2.201
local terms energy: -362.942263
where:
bonds (distance) C4'-P energy: -60.347
bonds (distance) P-C4' energy: -74.751
flat angles C4'-P-C4' energy: -82.476
flat angles P-C4'-P energy: -51.133
tors. eta vs tors. theta energy: -94.236
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -1174.468413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.468413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.217502 (E_RNA)
where:
Base-Base interactions energy: -818.233
where: short stacking energy: -332.501
Base-Backbone interact. energy: -1.436
local terms energy: -355.548344
where:
bonds (distance) C4'-P energy: -65.402
bonds (distance) P-C4' energy: -69.824
flat angles C4'-P-C4' energy: -74.401
flat angles P-C4'-P energy: -44.336
tors. eta vs tors. theta energy: -101.585
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -1108.480591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.480591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.852158 (E_RNA)
where:
Base-Base interactions energy: -789.684
where: short stacking energy: -319.001
Base-Backbone interact. energy: 1.233
local terms energy: -320.401738
where:
bonds (distance) C4'-P energy: -56.587
bonds (distance) P-C4' energy: -60.270
flat angles C4'-P-C4' energy: -77.625
flat angles P-C4'-P energy: -45.578
tors. eta vs tors. theta energy: -80.341
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -1060.442961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.442961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.482246 (E_RNA)
where:
Base-Base interactions energy: -737.390
where: short stacking energy: -300.784
Base-Backbone interact. energy: 2.780
local terms energy: -326.872238
where:
bonds (distance) C4'-P energy: -68.317
bonds (distance) P-C4' energy: -55.329
flat angles C4'-P-C4' energy: -74.125
flat angles P-C4'-P energy: -49.783
tors. eta vs tors. theta energy: -79.317
Dist. restrs. and SS energy: 1.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -942.773638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.773638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.114504 (E_RNA)
where:
Base-Base interactions energy: -641.391
where: short stacking energy: -271.528
Base-Backbone interact. energy: -2.622
local terms energy: -299.101755
where:
bonds (distance) C4'-P energy: -65.367
bonds (distance) P-C4' energy: -58.792
flat angles C4'-P-C4' energy: -65.321
flat angles P-C4'-P energy: -38.051
tors. eta vs tors. theta energy: -71.571
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -903.484986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.484986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.104935 (E_RNA)
where:
Base-Base interactions energy: -608.217
where: short stacking energy: -267.410
Base-Backbone interact. energy: -1.176
local terms energy: -294.711863
where:
bonds (distance) C4'-P energy: -54.371
bonds (distance) P-C4' energy: -57.528
flat angles C4'-P-C4' energy: -64.627
flat angles P-C4'-P energy: -50.988
tors. eta vs tors. theta energy: -67.198
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -812.398982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.398982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.725060 (E_RNA)
where:
Base-Base interactions energy: -541.487
where: short stacking energy: -229.257
Base-Backbone interact. energy: 1.466
local terms energy: -272.703651
where:
bonds (distance) C4'-P energy: -59.758
bonds (distance) P-C4' energy: -71.796
flat angles C4'-P-C4' energy: -63.062
flat angles P-C4'-P energy: -23.954
tors. eta vs tors. theta energy: -54.133
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -807.205115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.205115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.500569 (E_RNA)
where:
Base-Base interactions energy: -544.640
where: short stacking energy: -229.796
Base-Backbone interact. energy: 0.190
local terms energy: -263.632641
where:
bonds (distance) C4'-P energy: -53.656
bonds (distance) P-C4' energy: -55.465
flat angles C4'-P-C4' energy: -66.290
flat angles P-C4'-P energy: -35.377
tors. eta vs tors. theta energy: -52.845
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -798.849504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.849504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.758281 (E_RNA)
where:
Base-Base interactions energy: -526.004
where: short stacking energy: -232.931
Base-Backbone interact. energy: -2.071
local terms energy: -271.683574
where:
bonds (distance) C4'-P energy: -58.811
bonds (distance) P-C4' energy: -67.399
flat angles C4'-P-C4' energy: -55.648
flat angles P-C4'-P energy: -35.997
tors. eta vs tors. theta energy: -53.828
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -767.793007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.793007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.326365 (E_RNA)
where:
Base-Base interactions energy: -516.903
where: short stacking energy: -211.628
Base-Backbone interact. energy: -0.500
local terms energy: -250.923812
where:
bonds (distance) C4'-P energy: -55.525
bonds (distance) P-C4' energy: -55.755
flat angles C4'-P-C4' energy: -56.534
flat angles P-C4'-P energy: -38.794
tors. eta vs tors. theta energy: -44.316
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -1189.886277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.886277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.171358 (E_RNA)
where:
Base-Base interactions energy: -817.320
where: short stacking energy: -352.175
Base-Backbone interact. energy: -3.017
local terms energy: -369.834639
where:
bonds (distance) C4'-P energy: -66.577
bonds (distance) P-C4' energy: -67.112
flat angles C4'-P-C4' energy: -77.436
flat angles P-C4'-P energy: -58.567
tors. eta vs tors. theta energy: -100.143
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -1161.293945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.293945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.783411 (E_RNA)
where:
Base-Base interactions energy: -814.555
where: short stacking energy: -346.715
Base-Backbone interact. energy: 0.184
local terms energy: -347.412150
where:
bonds (distance) C4'-P energy: -61.348
bonds (distance) P-C4' energy: -61.402
flat angles C4'-P-C4' energy: -79.559
flat angles P-C4'-P energy: -48.916
tors. eta vs tors. theta energy: -96.187
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -1086.099132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.099132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.421439 (E_RNA)
where:
Base-Base interactions energy: -746.369
where: short stacking energy: -306.490
Base-Backbone interact. energy: -2.014
local terms energy: -338.038934
where:
bonds (distance) C4'-P energy: -69.266
bonds (distance) P-C4' energy: -59.012
flat angles C4'-P-C4' energy: -71.463
flat angles P-C4'-P energy: -51.063
tors. eta vs tors. theta energy: -87.236
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -1077.046465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.046465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.214101 (E_RNA)
where:
Base-Base interactions energy: -744.182
where: short stacking energy: -316.888
Base-Backbone interact. energy: -0.355
local terms energy: -332.676428
where:
bonds (distance) C4'-P energy: -61.257
bonds (distance) P-C4' energy: -59.524
flat angles C4'-P-C4' energy: -65.428
flat angles P-C4'-P energy: -57.155
tors. eta vs tors. theta energy: -89.313
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -947.326193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.326193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.672901 (E_RNA)
where:
Base-Base interactions energy: -636.582
where: short stacking energy: -296.978
Base-Backbone interact. energy: -0.482
local terms energy: -310.609368
where:
bonds (distance) C4'-P energy: -55.700
bonds (distance) P-C4' energy: -58.449
flat angles C4'-P-C4' energy: -78.404
flat angles P-C4'-P energy: -40.065
tors. eta vs tors. theta energy: -77.992
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -916.280641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.280641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.588582 (E_RNA)
where:
Base-Base interactions energy: -632.056
where: short stacking energy: -280.766
Base-Backbone interact. energy: 1.278
local terms energy: -285.810267
where:
bonds (distance) C4'-P energy: -53.308
bonds (distance) P-C4' energy: -63.191
flat angles C4'-P-C4' energy: -64.296
flat angles P-C4'-P energy: -33.911
tors. eta vs tors. theta energy: -71.105
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -901.878835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.878835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.469233 (E_RNA)
where:
Base-Base interactions energy: -630.973
where: short stacking energy: -259.018
Base-Backbone interact. energy: 0.343
local terms energy: -271.839324
where:
bonds (distance) C4'-P energy: -52.920
bonds (distance) P-C4' energy: -70.809
flat angles C4'-P-C4' energy: -55.151
flat angles P-C4'-P energy: -32.976
tors. eta vs tors. theta energy: -59.984
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -800.820634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.820634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.206191 (E_RNA)
where:
Base-Base interactions energy: -527.154
where: short stacking energy: -232.878
Base-Backbone interact. energy: -2.373
local terms energy: -271.679722
where:
bonds (distance) C4'-P energy: -50.264
bonds (distance) P-C4' energy: -65.200
flat angles C4'-P-C4' energy: -57.024
flat angles P-C4'-P energy: -37.698
tors. eta vs tors. theta energy: -61.494
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -771.283527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.283527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.373991 (E_RNA)
where:
Base-Base interactions energy: -520.433
where: short stacking energy: -224.578
Base-Backbone interact. energy: -1.044
local terms energy: -250.896107
where:
bonds (distance) C4'-P energy: -42.479
bonds (distance) P-C4' energy: -62.389
flat angles C4'-P-C4' energy: -44.136
flat angles P-C4'-P energy: -42.207
tors. eta vs tors. theta energy: -59.685
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -776.266255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.266255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.167747 (E_RNA)
where:
Base-Base interactions energy: -512.622
where: short stacking energy: -205.069
Base-Backbone interact. energy: -0.781
local terms energy: -263.764994
where:
bonds (distance) C4'-P energy: -57.982
bonds (distance) P-C4' energy: -57.208
flat angles C4'-P-C4' energy: -67.097
flat angles P-C4'-P energy: -41.284
tors. eta vs tors. theta energy: -40.194
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -1200.578887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.578887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.659474 (E_RNA)
where:
Base-Base interactions energy: -845.143
where: short stacking energy: -343.209
Base-Backbone interact. energy: -1.228
local terms energy: -354.288453
where:
bonds (distance) C4'-P energy: -65.812
bonds (distance) P-C4' energy: -62.062
flat angles C4'-P-C4' energy: -72.722
flat angles P-C4'-P energy: -56.070
tors. eta vs tors. theta energy: -97.622
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -1159.576778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.576778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.416862 (E_RNA)
where:
Base-Base interactions energy: -797.707
where: short stacking energy: -338.034
Base-Backbone interact. energy: -1.033
local terms energy: -361.677239
where:
bonds (distance) C4'-P energy: -66.358
bonds (distance) P-C4' energy: -71.721
flat angles C4'-P-C4' energy: -75.300
flat angles P-C4'-P energy: -51.584
tors. eta vs tors. theta energy: -96.714
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -1107.364191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.364191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.625981 (E_RNA)
where:
Base-Base interactions energy: -762.426
where: short stacking energy: -302.916
Base-Backbone interact. energy: -1.011
local terms energy: -344.188893
where:
bonds (distance) C4'-P energy: -61.624
bonds (distance) P-C4' energy: -76.439
flat angles C4'-P-C4' energy: -71.209
flat angles P-C4'-P energy: -41.880
tors. eta vs tors. theta energy: -93.037
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -1083.637118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.637118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.844342 (E_RNA)
where:
Base-Base interactions energy: -748.528
where: short stacking energy: -315.451
Base-Backbone interact. energy: -1.417
local terms energy: -333.899129
where:
bonds (distance) C4'-P energy: -53.007
bonds (distance) P-C4' energy: -64.381
flat angles C4'-P-C4' energy: -76.907
flat angles P-C4'-P energy: -54.498
tors. eta vs tors. theta energy: -85.106
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -932.891132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.891132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.675923 (E_RNA)
where:
Base-Base interactions energy: -617.849
where: short stacking energy: -283.147
Base-Backbone interact. energy: -1.610
local terms energy: -315.007299
where:
bonds (distance) C4'-P energy: -61.181
bonds (distance) P-C4' energy: -70.412
flat angles C4'-P-C4' energy: -68.230
flat angles P-C4'-P energy: -43.631
tors. eta vs tors. theta energy: -71.553
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -938.714312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.714312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.018509 (E_RNA)
where:
Base-Base interactions energy: -617.638
where: short stacking energy: -272.002
Base-Backbone interact. energy: -1.146
local terms energy: -320.234794
where:
bonds (distance) C4'-P energy: -72.041
bonds (distance) P-C4' energy: -56.510
flat angles C4'-P-C4' energy: -65.967
flat angles P-C4'-P energy: -52.714
tors. eta vs tors. theta energy: -73.004
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -894.441288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.441288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.779782 (E_RNA)
where:
Base-Base interactions energy: -605.665
where: short stacking energy: -265.038
Base-Backbone interact. energy: -0.537
local terms energy: -289.577645
where:
bonds (distance) C4'-P energy: -65.549
bonds (distance) P-C4' energy: -62.466
flat angles C4'-P-C4' energy: -67.647
flat angles P-C4'-P energy: -34.975
tors. eta vs tors. theta energy: -58.941
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: 8, replica: 9
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -796.353182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.353182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.047798 (E_RNA)
where:
Base-Base interactions energy: -557.986
where: short stacking energy: -220.494
Base-Backbone interact. energy: 0.567
local terms energy: -239.628262
where:
bonds (distance) C4'-P energy: -39.618
bonds (distance) P-C4' energy: -67.742
flat angles C4'-P-C4' energy: -50.268
flat angles P-C4'-P energy: -30.275
tors. eta vs tors. theta energy: -51.724
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -769.561637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.561637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.512178 (E_RNA)
where:
Base-Base interactions energy: -509.105
where: short stacking energy: -218.218
Base-Backbone interact. energy: -1.250
local terms energy: -260.157192
where:
bonds (distance) C4'-P energy: -69.701
bonds (distance) P-C4' energy: -55.062
flat angles C4'-P-C4' energy: -60.243
flat angles P-C4'-P energy: -36.311
tors. eta vs tors. theta energy: -38.840
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -765.038883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.038883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.321759 (E_RNA)
where:
Base-Base interactions energy: -513.844
where: short stacking energy: -234.281
Base-Backbone interact. energy: 1.065
local terms energy: -253.542459
where:
bonds (distance) C4'-P energy: -49.278
bonds (distance) P-C4' energy: -49.727
flat angles C4'-P-C4' energy: -73.189
flat angles P-C4'-P energy: -36.452
tors. eta vs tors. theta energy: -44.896
Dist. restrs. and SS energy: 1.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -1215.582169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.582169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.275234 (E_RNA)
where:
Base-Base interactions energy: -830.023
where: short stacking energy: -358.951
Base-Backbone interact. energy: -3.804
local terms energy: -382.448249
where:
bonds (distance) C4'-P energy: -65.659
bonds (distance) P-C4' energy: -74.191
flat angles C4'-P-C4' energy: -78.829
flat angles P-C4'-P energy: -59.757
tors. eta vs tors. theta energy: -104.011
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -1161.462126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.462126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.332717 (E_RNA)
where:
Base-Base interactions energy: -806.776
where: short stacking energy: -348.167
Base-Backbone interact. energy: -0.157
local terms energy: -355.399888
where:
bonds (distance) C4'-P energy: -66.255
bonds (distance) P-C4' energy: -71.245
flat angles C4'-P-C4' energy: -70.400
flat angles P-C4'-P energy: -50.593
tors. eta vs tors. theta energy: -96.907
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -1101.535281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.535281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.960735 (E_RNA)
where:
Base-Base interactions energy: -774.750
where: short stacking energy: -323.707
Base-Backbone interact. energy: -0.462
local terms energy: -326.749215
where:
bonds (distance) C4'-P energy: -62.138
bonds (distance) P-C4' energy: -65.811
flat angles C4'-P-C4' energy: -70.800
flat angles P-C4'-P energy: -42.660
tors. eta vs tors. theta energy: -85.340
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -1063.848401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.848401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.290335 (E_RNA)
where:
Base-Base interactions energy: -729.500
where: short stacking energy: -320.274
Base-Backbone interact. energy: -1.003
local terms energy: -333.787014
where:
bonds (distance) C4'-P energy: -60.574
bonds (distance) P-C4' energy: -69.198
flat angles C4'-P-C4' energy: -65.882
flat angles P-C4'-P energy: -52.104
tors. eta vs tors. theta energy: -86.029
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -975.279420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.279420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.817331 (E_RNA)
where:
Base-Base interactions energy: -669.000
where: short stacking energy: -285.664
Base-Backbone interact. energy: 0.240
local terms energy: -307.056956
where:
bonds (distance) C4'-P energy: -69.775
bonds (distance) P-C4' energy: -53.412
flat angles C4'-P-C4' energy: -71.479
flat angles P-C4'-P energy: -48.116
tors. eta vs tors. theta energy: -64.274
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -920.277345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.277345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.514322 (E_RNA)
where:
Base-Base interactions energy: -618.925
where: short stacking energy: -253.512
Base-Backbone interact. energy: -2.716
local terms energy: -299.800083
where:
bonds (distance) C4'-P energy: -58.526
bonds (distance) P-C4' energy: -69.033
flat angles C4'-P-C4' energy: -66.233
flat angles P-C4'-P energy: -42.770
tors. eta vs tors. theta energy: -63.238
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -862.363711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.363711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.921960 (E_RNA)
where:
Base-Base interactions energy: -579.092
where: short stacking energy: -246.495
Base-Backbone interact. energy: 0.667
local terms energy: -284.897363
where:
bonds (distance) C4'-P energy: -58.247
bonds (distance) P-C4' energy: -62.114
flat angles C4'-P-C4' energy: -56.460
flat angles P-C4'-P energy: -41.536
tors. eta vs tors. theta energy: -66.539
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -795.289092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.289092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.750784 (E_RNA)
where:
Base-Base interactions energy: -520.818
where: short stacking energy: -215.058
Base-Backbone interact. energy: -0.636
local terms energy: -274.296790
where:
bonds (distance) C4'-P energy: -60.326
bonds (distance) P-C4' energy: -56.037
flat angles C4'-P-C4' energy: -71.756
flat angles P-C4'-P energy: -41.592
tors. eta vs tors. theta energy: -44.586
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -811.385957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.385957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.711970 (E_RNA)
where:
Base-Base interactions energy: -531.324
where: short stacking energy: -221.368
Base-Backbone interact. energy: -1.921
local terms energy: -278.466239
where:
bonds (distance) C4'-P energy: -59.562
bonds (distance) P-C4' energy: -52.234
flat angles C4'-P-C4' energy: -70.815
flat angles P-C4'-P energy: -46.196
tors. eta vs tors. theta energy: -49.659
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -763.730216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.730216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.782945 (E_RNA)
where:
Base-Base interactions energy: -526.073
where: short stacking energy: -231.251
Base-Backbone interact. energy: 0.166
local terms energy: -238.875659
where:
bonds (distance) C4'-P energy: -56.693
bonds (distance) P-C4' energy: -52.886
flat angles C4'-P-C4' energy: -42.214
flat angles P-C4'-P energy: -30.945
tors. eta vs tors. theta energy: -56.138
Dist. restrs. and SS energy: 1.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -1187.833025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.833025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.364549 (E_RNA)
where:
Base-Base interactions energy: -813.749
where: short stacking energy: -356.129
Base-Backbone interact. energy: -2.434
local terms energy: -372.182381
where:
bonds (distance) C4'-P energy: -63.838
bonds (distance) P-C4' energy: -67.419
flat angles C4'-P-C4' energy: -79.821
flat angles P-C4'-P energy: -55.065
tors. eta vs tors. theta energy: -106.039
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -1135.876965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.876965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.221690 (E_RNA)
where:
Base-Base interactions energy: -791.474
where: short stacking energy: -332.543
Base-Backbone interact. energy: 0.231
local terms energy: -344.978555
where:
bonds (distance) C4'-P energy: -62.265
bonds (distance) P-C4' energy: -69.117
flat angles C4'-P-C4' energy: -69.161
flat angles P-C4'-P energy: -49.106
tors. eta vs tors. theta energy: -95.330
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -1101.310375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.310375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.004531 (E_RNA)
where:
Base-Base interactions energy: -782.356
where: short stacking energy: -328.931
Base-Backbone interact. energy: -0.762
local terms energy: -319.817139
where:
bonds (distance) C4'-P energy: -53.888
bonds (distance) P-C4' energy: -59.698
flat angles C4'-P-C4' energy: -69.295
flat angles P-C4'-P energy: -54.686
tors. eta vs tors. theta energy: -82.250
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -1059.561362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.561362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.949205 (E_RNA)
where:
Base-Base interactions energy: -723.781
where: short stacking energy: -324.083
Base-Backbone interact. energy: 0.133
local terms energy: -336.302015
where:
bonds (distance) C4'-P energy: -57.324
bonds (distance) P-C4' energy: -55.773
flat angles C4'-P-C4' energy: -77.555
flat angles P-C4'-P energy: -51.262
tors. eta vs tors. theta energy: -94.389
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -984.697822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.697822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.313776 (E_RNA)
where:
Base-Base interactions energy: -661.070
where: short stacking energy: -272.758
Base-Backbone interact. energy: 0.424
local terms energy: -324.668013
where:
bonds (distance) C4'-P energy: -61.703
bonds (distance) P-C4' energy: -71.963
flat angles C4'-P-C4' energy: -73.131
flat angles P-C4'-P energy: -42.900
tors. eta vs tors. theta energy: -74.971
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -900.749782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.749782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.580612 (E_RNA)
where:
Base-Base interactions energy: -609.387
where: short stacking energy: -256.446
Base-Backbone interact. energy: -0.392
local terms energy: -291.801432
where:
bonds (distance) C4'-P energy: -68.000
bonds (distance) P-C4' energy: -48.836
flat angles C4'-P-C4' energy: -69.212
flat angles P-C4'-P energy: -43.135
tors. eta vs tors. theta energy: -62.619
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -890.818558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.818558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.409962 (E_RNA)
where:
Base-Base interactions energy: -598.034
where: short stacking energy: -250.382
Base-Backbone interact. energy: -1.939
local terms energy: -291.437444
where:
bonds (distance) C4'-P energy: -65.278
bonds (distance) P-C4' energy: -53.006
flat angles C4'-P-C4' energy: -62.270
flat angles P-C4'-P energy: -50.229
tors. eta vs tors. theta energy: -60.656
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: 8, replica: 3
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -837.202329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.202329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.373612 (E_RNA)
where:
Base-Base interactions energy: -561.515
where: short stacking energy: -254.618
Base-Backbone interact. energy: 0.985
local terms energy: -277.843730
where:
bonds (distance) C4'-P energy: -58.545
bonds (distance) P-C4' energy: -58.994
flat angles C4'-P-C4' energy: -61.612
flat angles P-C4'-P energy: -37.607
tors. eta vs tors. theta energy: -61.086
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: 9, replica: 9
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -790.304390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.304390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.100294 (E_RNA)
where:
Base-Base interactions energy: -522.561
where: short stacking energy: -223.386
Base-Backbone interact. energy: -0.476
local terms energy: -268.062642
where:
bonds (distance) C4'-P energy: -56.243
bonds (distance) P-C4' energy: -57.858
flat angles C4'-P-C4' energy: -57.364
flat angles P-C4'-P energy: -43.039
tors. eta vs tors. theta energy: -53.559
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: 10, replica: 10
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -771.438635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.438635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.188488 (E_RNA)
where:
Base-Base interactions energy: -528.436
where: short stacking energy: -223.717
Base-Backbone interact. energy: -0.520
local terms energy: -243.232577
where:
bonds (distance) C4'-P energy: -42.459
bonds (distance) P-C4' energy: -58.094
flat angles C4'-P-C4' energy: -58.223
flat angles P-C4'-P energy: -38.347
tors. eta vs tors. theta energy: -46.109
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -1201.218823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.218823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.440829 (E_RNA)
where:
Base-Base interactions energy: -839.038
where: short stacking energy: -354.088
Base-Backbone interact. energy: -2.389
local terms energy: -360.013563
where:
bonds (distance) C4'-P energy: -61.898
bonds (distance) P-C4' energy: -61.377
flat angles C4'-P-C4' energy: -77.871
flat angles P-C4'-P energy: -53.898
tors. eta vs tors. theta energy: -104.969
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -1117.718232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.718232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.705190 (E_RNA)
where:
Base-Base interactions energy: -771.003
where: short stacking energy: -342.446
Base-Backbone interact. energy: 5.704
local terms energy: -353.406732
where:
bonds (distance) C4'-P energy: -66.678
bonds (distance) P-C4' energy: -65.996
flat angles C4'-P-C4' energy: -74.665
flat angles P-C4'-P energy: -47.473
tors. eta vs tors. theta energy: -98.595
Dist. restrs. and SS energy: 0.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -1075.239925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.239925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.856445 (E_RNA)
where:
Base-Base interactions energy: -743.992
where: short stacking energy: -296.390
Base-Backbone interact. energy: -1.228
local terms energy: -330.635735
where:
bonds (distance) C4'-P energy: -61.305
bonds (distance) P-C4' energy: -74.511
flat angles C4'-P-C4' energy: -70.353
flat angles P-C4'-P energy: -45.842
tors. eta vs tors. theta energy: -78.624
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -1008.682285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.682285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.184963 (E_RNA)
where:
Base-Base interactions energy: -693.177
where: short stacking energy: -320.204
Base-Backbone interact. energy: 0.943
local terms energy: -316.950965
where:
bonds (distance) C4'-P energy: -59.334
bonds (distance) P-C4' energy: -64.341
flat angles C4'-P-C4' energy: -66.434
flat angles P-C4'-P energy: -47.979
tors. eta vs tors. theta energy: -78.863
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -959.831365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.831365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.838458 (E_RNA)
where:
Base-Base interactions energy: -641.276
where: short stacking energy: -277.564
Base-Backbone interact. energy: -1.053
local terms energy: -318.509816
where:
bonds (distance) C4'-P energy: -63.293
bonds (distance) P-C4' energy: -69.392
flat angles C4'-P-C4' energy: -63.617
flat angles P-C4'-P energy: -54.253
tors. eta vs tors. theta energy: -67.956
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -911.282293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.282293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.863554 (E_RNA)
where:
Base-Base interactions energy: -631.942
where: short stacking energy: -255.049
Base-Backbone interact. energy: -0.046
local terms energy: -279.874972
where:
bonds (distance) C4'-P energy: -57.403
bonds (distance) P-C4' energy: -61.587
flat angles C4'-P-C4' energy: -60.301
flat angles P-C4'-P energy: -47.274
tors. eta vs tors. theta energy: -53.311
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -836.491801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.491801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.201741 (E_RNA)
where:
Base-Base interactions energy: -558.645
where: short stacking energy: -239.166
Base-Backbone interact. energy: 0.793
local terms energy: -283.349189
where:
bonds (distance) C4'-P energy: -63.662
bonds (distance) P-C4' energy: -51.336
flat angles C4'-P-C4' energy: -65.001
flat angles P-C4'-P energy: -42.858
tors. eta vs tors. theta energy: -60.492
Dist. restrs. and SS energy: 4.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -838.152264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.152264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.346449 (E_RNA)
where:
Base-Base interactions energy: -576.962
where: short stacking energy: -235.195
Base-Backbone interact. energy: -1.318
local terms energy: -260.066519
where:
bonds (distance) C4'-P energy: -49.010
bonds (distance) P-C4' energy: -44.195
flat angles C4'-P-C4' energy: -60.634
flat angles P-C4'-P energy: -41.919
tors. eta vs tors. theta energy: -64.309
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -810.922523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.922523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.509155 (E_RNA)
where:
Base-Base interactions energy: -546.376
where: short stacking energy: -223.446
Base-Backbone interact. energy: -1.045
local terms energy: -264.087801
where:
bonds (distance) C4'-P energy: -59.314
bonds (distance) P-C4' energy: -49.520
flat angles C4'-P-C4' energy: -61.684
flat angles P-C4'-P energy: -44.090
tors. eta vs tors. theta energy: -49.480
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -759.822810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.822810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.704813 (E_RNA)
where:
Base-Base interactions energy: -507.503
where: short stacking energy: -208.873
Base-Backbone interact. energy: 0.262
local terms energy: -253.463618
where:
bonds (distance) C4'-P energy: -55.718
bonds (distance) P-C4' energy: -65.592
flat angles C4'-P-C4' energy: -59.120
flat angles P-C4'-P energy: -30.180
tors. eta vs tors. theta energy: -42.853
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -1212.325962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.325962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.739151 (E_RNA)
where:
Base-Base interactions energy: -831.797
where: short stacking energy: -344.547
Base-Backbone interact. energy: -2.811
local terms energy: -378.131590
where:
bonds (distance) C4'-P energy: -60.302
bonds (distance) P-C4' energy: -71.898
flat angles C4'-P-C4' energy: -79.558
flat angles P-C4'-P energy: -57.919
tors. eta vs tors. theta energy: -108.455
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -1131.078633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.078633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.404397 (E_RNA)
where:
Base-Base interactions energy: -790.200
where: short stacking energy: -326.397
Base-Backbone interact. energy: 0.170
local terms energy: -341.373983
where:
bonds (distance) C4'-P energy: -58.966
bonds (distance) P-C4' energy: -64.705
flat angles C4'-P-C4' energy: -79.304
flat angles P-C4'-P energy: -51.793
tors. eta vs tors. theta energy: -86.606
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -1082.568319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.568319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.837532 (E_RNA)
where:
Base-Base interactions energy: -744.641
where: short stacking energy: -310.752
Base-Backbone interact. energy: -0.056
local terms energy: -338.140383
where:
bonds (distance) C4'-P energy: -60.987
bonds (distance) P-C4' energy: -61.764
flat angles C4'-P-C4' energy: -75.776
flat angles P-C4'-P energy: -51.630
tors. eta vs tors. theta energy: -87.983
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -998.610369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.610369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.940079 (E_RNA)
where:
Base-Base interactions energy: -667.030
where: short stacking energy: -287.750
Base-Backbone interact. energy: -1.594
local terms energy: -330.315996
where:
bonds (distance) C4'-P energy: -59.177
bonds (distance) P-C4' energy: -67.470
flat angles C4'-P-C4' energy: -81.517
flat angles P-C4'-P energy: -46.268
tors. eta vs tors. theta energy: -75.884
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -978.141138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.141138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.473065 (E_RNA)
where:
Base-Base interactions energy: -655.409
where: short stacking energy: -298.204
Base-Backbone interact. energy: -0.214
local terms energy: -322.849927
where:
bonds (distance) C4'-P energy: -65.343
bonds (distance) P-C4' energy: -67.208
flat angles C4'-P-C4' energy: -64.596
flat angles P-C4'-P energy: -45.754
tors. eta vs tors. theta energy: -79.949
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -882.202044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.202044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.661815 (E_RNA)
where:
Base-Base interactions energy: -570.889
where: short stacking energy: -255.532
Base-Backbone interact. energy: -2.168
local terms energy: -309.604841
where:
bonds (distance) C4'-P energy: -66.235
bonds (distance) P-C4' energy: -67.808
flat angles C4'-P-C4' energy: -66.884
flat angles P-C4'-P energy: -39.195
tors. eta vs tors. theta energy: -69.482
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -909.632284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.632284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.867923 (E_RNA)
where:
Base-Base interactions energy: -611.786
where: short stacking energy: -266.251
Base-Backbone interact. energy: -0.513
local terms energy: -297.568506
where:
bonds (distance) C4'-P energy: -55.105
bonds (distance) P-C4' energy: -61.813
flat angles C4'-P-C4' energy: -75.116
flat angles P-C4'-P energy: -34.722
tors. eta vs tors. theta energy: -70.813
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -887.511454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.511454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.813173 (E_RNA)
where:
Base-Base interactions energy: -592.496
where: short stacking energy: -269.013
Base-Backbone interact. energy: -0.890
local terms energy: -294.427340
where:
bonds (distance) C4'-P energy: -54.583
bonds (distance) P-C4' energy: -64.858
flat angles C4'-P-C4' energy: -67.032
flat angles P-C4'-P energy: -40.483
tors. eta vs tors. theta energy: -67.472
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -775.613861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.613861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.117694 (E_RNA)
where:
Base-Base interactions energy: -527.151
where: short stacking energy: -216.828
Base-Backbone interact. energy: -0.369
local terms energy: -248.598374
where:
bonds (distance) C4'-P energy: -55.035
bonds (distance) P-C4' energy: -62.535
flat angles C4'-P-C4' energy: -51.235
flat angles P-C4'-P energy: -32.268
tors. eta vs tors. theta energy: -47.525
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -802.827627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.827627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.269132 (E_RNA)
where:
Base-Base interactions energy: -547.899
where: short stacking energy: -245.971
Base-Backbone interact. energy: -0.649
local terms energy: -254.720813
where:
bonds (distance) C4'-P energy: -52.494
bonds (distance) P-C4' energy: -55.014
flat angles C4'-P-C4' energy: -48.708
flat angles P-C4'-P energy: -37.894
tors. eta vs tors. theta energy: -60.611
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -1189.744649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.744649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.158822 (E_RNA)
where:
Base-Base interactions energy: -829.183
where: short stacking energy: -365.156
Base-Backbone interact. energy: 0.546
local terms energy: -361.522503
where:
bonds (distance) C4'-P energy: -66.167
bonds (distance) P-C4' energy: -73.937
flat angles C4'-P-C4' energy: -76.616
flat angles P-C4'-P energy: -46.792
tors. eta vs tors. theta energy: -98.010
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -1149.901844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.901844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.731533 (E_RNA)
where:
Base-Base interactions energy: -794.092
where: short stacking energy: -345.721
Base-Backbone interact. energy: -1.173
local terms energy: -355.466699
where:
bonds (distance) C4'-P energy: -63.554
bonds (distance) P-C4' energy: -61.841
flat angles C4'-P-C4' energy: -77.099
flat angles P-C4'-P energy: -51.070
tors. eta vs tors. theta energy: -101.902
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -1114.284038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.284038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.653262 (E_RNA)
where:
Base-Base interactions energy: -779.985
where: short stacking energy: -329.603
Base-Backbone interact. energy: 0.456
local terms energy: -335.124294
where:
bonds (distance) C4'-P energy: -59.434
bonds (distance) P-C4' energy: -63.610
flat angles C4'-P-C4' energy: -73.161
flat angles P-C4'-P energy: -53.882
tors. eta vs tors. theta energy: -85.038
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -1015.928196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.928196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.159732 (E_RNA)
where:
Base-Base interactions energy: -710.907
where: short stacking energy: -301.066
Base-Backbone interact. energy: 1.490
local terms energy: -306.742295
where:
bonds (distance) C4'-P energy: -46.789
bonds (distance) P-C4' energy: -68.922
flat angles C4'-P-C4' energy: -64.452
flat angles P-C4'-P energy: -46.371
tors. eta vs tors. theta energy: -80.209
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -976.057710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.057710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.413342 (E_RNA)
where:
Base-Base interactions energy: -664.863
where: short stacking energy: -289.628
Base-Backbone interact. energy: -0.405
local terms energy: -311.144721
where:
bonds (distance) C4'-P energy: -62.752
bonds (distance) P-C4' energy: -56.590
flat angles C4'-P-C4' energy: -72.959
flat angles P-C4'-P energy: -46.207
tors. eta vs tors. theta energy: -72.637
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -871.226747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.226747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.023605 (E_RNA)
where:
Base-Base interactions energy: -566.882
where: short stacking energy: -246.933
Base-Backbone interact. energy: -2.356
local terms energy: -302.785104
where:
bonds (distance) C4'-P energy: -63.363
bonds (distance) P-C4' energy: -65.400
flat angles C4'-P-C4' energy: -68.467
flat angles P-C4'-P energy: -36.967
tors. eta vs tors. theta energy: -68.587
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -869.368403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.368403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.579673 (E_RNA)
where:
Base-Base interactions energy: -568.234
where: short stacking energy: -245.602
Base-Backbone interact. energy: -1.743
local terms energy: -302.054336
where:
bonds (distance) C4'-P energy: -63.768
bonds (distance) P-C4' energy: -66.790
flat angles C4'-P-C4' energy: -64.455
flat angles P-C4'-P energy: -48.268
tors. eta vs tors. theta energy: -58.773
Dist. restrs. and SS energy: 1.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -852.601569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.601569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.324127 (E_RNA)
where:
Base-Base interactions energy: -583.794
where: short stacking energy: -244.880
Base-Backbone interact. energy: 1.078
local terms energy: -270.607944
where:
bonds (distance) C4'-P energy: -46.084
bonds (distance) P-C4' energy: -54.469
flat angles C4'-P-C4' energy: -72.639
flat angles P-C4'-P energy: -40.837
tors. eta vs tors. theta energy: -56.580
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -798.638853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.638853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.196088 (E_RNA)
where:
Base-Base interactions energy: -541.576
where: short stacking energy: -235.756
Base-Backbone interact. energy: -1.371
local terms energy: -256.249306
where:
bonds (distance) C4'-P energy: -45.891
bonds (distance) P-C4' energy: -61.805
flat angles C4'-P-C4' energy: -59.430
flat angles P-C4'-P energy: -31.674
tors. eta vs tors. theta energy: -57.449
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -783.156496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.156496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.697715 (E_RNA)
where:
Base-Base interactions energy: -527.128
where: short stacking energy: -229.708
Base-Backbone interact. energy: 0.870
local terms energy: -257.439253
where:
bonds (distance) C4'-P energy: -53.860
bonds (distance) P-C4' energy: -47.049
flat angles C4'-P-C4' energy: -52.720
flat angles P-C4'-P energy: -45.382
tors. eta vs tors. theta energy: -58.429
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -1183.822799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.822799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.208475 (E_RNA)
where:
Base-Base interactions energy: -831.775
where: short stacking energy: -357.096
Base-Backbone interact. energy: -3.881
local terms energy: -348.551792
where:
bonds (distance) C4'-P energy: -59.057
bonds (distance) P-C4' energy: -61.449
flat angles C4'-P-C4' energy: -72.688
flat angles P-C4'-P energy: -53.743
tors. eta vs tors. theta energy: -101.615
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -1153.244466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.244466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.422060 (E_RNA)
where:
Base-Base interactions energy: -802.208
where: short stacking energy: -338.103
Base-Backbone interact. energy: -1.532
local terms energy: -349.682794
where:
bonds (distance) C4'-P energy: -70.602
bonds (distance) P-C4' energy: -58.216
flat angles C4'-P-C4' energy: -77.507
flat angles P-C4'-P energy: -49.696
tors. eta vs tors. theta energy: -93.662
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -1100.379123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.379123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.090127 (E_RNA)
where:
Base-Base interactions energy: -750.909
where: short stacking energy: -316.024
Base-Backbone interact. energy: -1.608
local terms energy: -348.573462
where:
bonds (distance) C4'-P energy: -70.286
bonds (distance) P-C4' energy: -77.106
flat angles C4'-P-C4' energy: -71.725
flat angles P-C4'-P energy: -46.085
tors. eta vs tors. theta energy: -83.372
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -1063.797406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.797406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.158291 (E_RNA)
where:
Base-Base interactions energy: -732.075
where: short stacking energy: -316.321
Base-Backbone interact. energy: 0.927
local terms energy: -333.468467
where:
bonds (distance) C4'-P energy: -59.225
bonds (distance) P-C4' energy: -61.586
flat angles C4'-P-C4' energy: -70.983
flat angles P-C4'-P energy: -58.770
tors. eta vs tors. theta energy: -82.904
Dist. restrs. and SS energy: 0.361 (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: 5
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -989.045436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.045436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.512445 (E_RNA)
where:
Base-Base interactions energy: -680.679
where: short stacking energy: -282.672
Base-Backbone interact. energy: -1.243
local terms energy: -307.591306
where:
bonds (distance) C4'-P energy: -62.807
bonds (distance) P-C4' energy: -66.432
flat angles C4'-P-C4' energy: -69.551
flat angles P-C4'-P energy: -36.469
tors. eta vs tors. theta energy: -72.332
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -854.298597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.298597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.676461 (E_RNA)
where:
Base-Base interactions energy: -564.401
where: short stacking energy: -235.744
Base-Backbone interact. energy: -1.098
local terms energy: -289.178221
where:
bonds (distance) C4'-P energy: -62.323
bonds (distance) P-C4' energy: -63.125
flat angles C4'-P-C4' energy: -60.999
flat angles P-C4'-P energy: -44.376
tors. eta vs tors. theta energy: -58.355
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -846.360591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.360591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.680140 (E_RNA)
where:
Base-Base interactions energy: -557.319
where: short stacking energy: -243.495
Base-Backbone interact. energy: -0.339
local terms energy: -289.022611
where:
bonds (distance) C4'-P energy: -61.472
bonds (distance) P-C4' energy: -66.809
flat angles C4'-P-C4' energy: -56.401
flat angles P-C4'-P energy: -38.863
tors. eta vs tors. theta energy: -65.477
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -818.573261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.573261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.545470 (E_RNA)
where:
Base-Base interactions energy: -550.490
where: short stacking energy: -232.232
Base-Backbone interact. energy: -0.844
local terms energy: -268.211257
where:
bonds (distance) C4'-P energy: -65.821
bonds (distance) P-C4' energy: -60.836
flat angles C4'-P-C4' energy: -62.602
flat angles P-C4'-P energy: -22.777
tors. eta vs tors. theta energy: -56.175
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -825.213510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.213510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.069322 (E_RNA)
where:
Base-Base interactions energy: -562.208
where: short stacking energy: -235.098
Base-Backbone interact. energy: -0.479
local terms energy: -263.382734
where:
bonds (distance) C4'-P energy: -64.574
bonds (distance) P-C4' energy: -47.468
flat angles C4'-P-C4' energy: -52.185
flat angles P-C4'-P energy: -43.215
tors. eta vs tors. theta energy: -55.941
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -771.008756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.008756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.137205 (E_RNA)
where:
Base-Base interactions energy: -533.075
where: short stacking energy: -214.049
Base-Backbone interact. energy: -0.731
local terms energy: -238.331901
where:
bonds (distance) C4'-P energy: -42.702
bonds (distance) P-C4' energy: -59.971
flat angles C4'-P-C4' energy: -59.539
flat angles P-C4'-P energy: -35.846
tors. eta vs tors. theta energy: -40.274
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -1192.423304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.423304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.765954 (E_RNA)
where:
Base-Base interactions energy: -829.565
where: short stacking energy: -370.535
Base-Backbone interact. energy: -1.997
local terms energy: -361.203154
where:
bonds (distance) C4'-P energy: -74.676
bonds (distance) P-C4' energy: -64.291
flat angles C4'-P-C4' energy: -72.393
flat angles P-C4'-P energy: -47.224
tors. eta vs tors. theta energy: -102.619
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -1126.048237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.048237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.513965 (E_RNA)
where:
Base-Base interactions energy: -784.123
where: short stacking energy: -304.916
Base-Backbone interact. energy: -0.906
local terms energy: -341.484576
where:
bonds (distance) C4'-P energy: -67.222
bonds (distance) P-C4' energy: -69.398
flat angles C4'-P-C4' energy: -72.681
flat angles P-C4'-P energy: -52.476
tors. eta vs tors. theta energy: -79.706
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -1116.459728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.459728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.696412 (E_RNA)
where:
Base-Base interactions energy: -786.196
where: short stacking energy: -357.715
Base-Backbone interact. energy: -1.483
local terms energy: -329.017314
where:
bonds (distance) C4'-P energy: -45.360
bonds (distance) P-C4' energy: -75.157
flat angles C4'-P-C4' energy: -65.973
flat angles P-C4'-P energy: -39.607
tors. eta vs tors. theta energy: -102.920
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -1055.778243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.778243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.077723 (E_RNA)
where:
Base-Base interactions energy: -732.410
where: short stacking energy: -314.393
Base-Backbone interact. energy: -1.104
local terms energy: -322.563881
where:
bonds (distance) C4'-P energy: -58.690
bonds (distance) P-C4' energy: -60.547
flat angles C4'-P-C4' energy: -67.267
flat angles P-C4'-P energy: -46.276
tors. eta vs tors. theta energy: -89.784
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -961.711908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.711908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.397583 (E_RNA)
where:
Base-Base interactions energy: -647.959
where: short stacking energy: -280.145
Base-Backbone interact. energy: 0.457
local terms energy: -315.153331
where:
bonds (distance) C4'-P energy: -60.676
bonds (distance) P-C4' energy: -68.080
flat angles C4'-P-C4' energy: -71.465
flat angles P-C4'-P energy: -48.721
tors. eta vs tors. theta energy: -66.212
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -876.537080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.537080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.019356 (E_RNA)
where:
Base-Base interactions energy: -584.518
where: short stacking energy: -260.525
Base-Backbone interact. energy: -0.976
local terms energy: -291.525256
where:
bonds (distance) C4'-P energy: -61.613
bonds (distance) P-C4' energy: -67.647
flat angles C4'-P-C4' energy: -64.117
flat angles P-C4'-P energy: -39.860
tors. eta vs tors. theta energy: -58.288
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -855.893060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.893060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.485565 (E_RNA)
where:
Base-Base interactions energy: -572.151
where: short stacking energy: -244.149
Base-Backbone interact. energy: 0.665
local terms energy: -285.000111
where:
bonds (distance) C4'-P energy: -64.473
bonds (distance) P-C4' energy: -55.283
flat angles C4'-P-C4' energy: -67.178
flat angles P-C4'-P energy: -28.354
tors. eta vs tors. theta energy: -69.711
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -824.656206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.656206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.635933 (E_RNA)
where:
Base-Base interactions energy: -559.570
where: short stacking energy: -227.037
Base-Backbone interact. energy: -0.575
local terms energy: -265.490251
where:
bonds (distance) C4'-P energy: -57.548
bonds (distance) P-C4' energy: -61.913
flat angles C4'-P-C4' energy: -69.217
flat angles P-C4'-P energy: -27.823
tors. eta vs tors. theta energy: -48.988
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -832.339612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.339612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.813642 (E_RNA)
where:
Base-Base interactions energy: -570.850
where: short stacking energy: -234.678
Base-Backbone interact. energy: 0.862
local terms energy: -262.825782
where:
bonds (distance) C4'-P energy: -52.682
bonds (distance) P-C4' energy: -45.722
flat angles C4'-P-C4' energy: -63.900
flat angles P-C4'-P energy: -46.050
tors. eta vs tors. theta energy: -54.473
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -762.761937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.761937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.743554 (E_RNA)
where:
Base-Base interactions energy: -506.984
where: short stacking energy: -224.610
Base-Backbone interact. energy: 1.019
local terms energy: -257.777761
where:
bonds (distance) C4'-P energy: -66.203
bonds (distance) P-C4' energy: -48.012
flat angles C4'-P-C4' energy: -56.297
flat angles P-C4'-P energy: -36.770
tors. eta vs tors. theta energy: -50.494
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -1181.872717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.872717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.042219 (E_RNA)
where:
Base-Base interactions energy: -815.015
where: short stacking energy: -339.603
Base-Backbone interact. energy: 0.001
local terms energy: -367.027741
where:
bonds (distance) C4'-P energy: -74.854
bonds (distance) P-C4' energy: -67.814
flat angles C4'-P-C4' energy: -68.735
flat angles P-C4'-P energy: -57.580
tors. eta vs tors. theta energy: -98.044
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -1128.415164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.415164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.777982 (E_RNA)
where:
Base-Base interactions energy: -792.406
where: short stacking energy: -321.611
Base-Backbone interact. energy: -1.719
local terms energy: -334.653084
where:
bonds (distance) C4'-P energy: -66.723
bonds (distance) P-C4' energy: -59.544
flat angles C4'-P-C4' energy: -75.773
flat angles P-C4'-P energy: -49.824
tors. eta vs tors. theta energy: -82.789
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -1097.543717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.543717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.051252 (E_RNA)
where:
Base-Base interactions energy: -748.877
where: short stacking energy: -325.802
Base-Backbone interact. energy: -0.889
local terms energy: -348.285946
where:
bonds (distance) C4'-P energy: -73.089
bonds (distance) P-C4' energy: -62.903
flat angles C4'-P-C4' energy: -70.874
flat angles P-C4'-P energy: -52.454
tors. eta vs tors. theta energy: -88.966
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -1068.364555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.364555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.599556 (E_RNA)
where:
Base-Base interactions energy: -743.796
where: short stacking energy: -319.979
Base-Backbone interact. energy: -0.340
local terms energy: -324.463862
where:
bonds (distance) C4'-P energy: -56.711
bonds (distance) P-C4' energy: -58.899
flat angles C4'-P-C4' energy: -68.263
flat angles P-C4'-P energy: -47.266
tors. eta vs tors. theta energy: -93.325
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -947.160812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.160812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.628289 (E_RNA)
where:
Base-Base interactions energy: -639.492
where: short stacking energy: -268.540
Base-Backbone interact. energy: 3.468
local terms energy: -311.604403
where:
bonds (distance) C4'-P energy: -65.567
bonds (distance) P-C4' energy: -53.050
flat angles C4'-P-C4' energy: -64.558
flat angles P-C4'-P energy: -48.848
tors. eta vs tors. theta energy: -79.581
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -891.847149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.847149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.643671 (E_RNA)
where:
Base-Base interactions energy: -600.731
where: short stacking energy: -287.895
Base-Backbone interact. energy: -0.530
local terms energy: -291.382214
where:
bonds (distance) C4'-P energy: -61.314
bonds (distance) P-C4' energy: -57.718
flat angles C4'-P-C4' energy: -65.218
flat angles P-C4'-P energy: -36.319
tors. eta vs tors. theta energy: -70.812
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -830.978491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.978491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.740770 (E_RNA)
where:
Base-Base interactions energy: -561.334
where: short stacking energy: -255.277
Base-Backbone interact. energy: -1.186
local terms energy: -270.699907
where:
bonds (distance) C4'-P energy: -54.376
bonds (distance) P-C4' energy: -50.395
flat angles C4'-P-C4' energy: -74.355
flat angles P-C4'-P energy: -36.655
tors. eta vs tors. theta energy: -54.919
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -820.947714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.947714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.167657 (E_RNA)
where:
Base-Base interactions energy: -559.696
where: short stacking energy: -237.279
Base-Backbone interact. energy: 4.955
local terms energy: -266.426739
where:
bonds (distance) C4'-P energy: -54.886
bonds (distance) P-C4' energy: -56.839
flat angles C4'-P-C4' energy: -61.485
flat angles P-C4'-P energy: -37.293
tors. eta vs tors. theta energy: -55.925
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -797.668560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.668560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.392919 (E_RNA)
where:
Base-Base interactions energy: -533.028
where: short stacking energy: -227.492
Base-Backbone interact. energy: -1.062
local terms energy: -264.302788
where:
bonds (distance) C4'-P energy: -49.807
bonds (distance) P-C4' energy: -67.235
flat angles C4'-P-C4' energy: -64.675
flat angles P-C4'-P energy: -37.155
tors. eta vs tors. theta energy: -45.430
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -762.474676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.474676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.113831 (E_RNA)
where:
Base-Base interactions energy: -511.864
where: short stacking energy: -202.136
Base-Backbone interact. energy: 2.211
local terms energy: -253.461108
where:
bonds (distance) C4'-P energy: -45.292
bonds (distance) P-C4' energy: -62.878
flat angles C4'-P-C4' energy: -59.973
flat angles P-C4'-P energy: -36.532
tors. eta vs tors. theta energy: -48.785
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -1173.436934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.436934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.738858 (E_RNA)
where:
Base-Base interactions energy: -815.705
where: short stacking energy: -325.972
Base-Backbone interact. energy: 1.453
local terms energy: -359.486578
where:
bonds (distance) C4'-P energy: -69.564
bonds (distance) P-C4' energy: -69.728
flat angles C4'-P-C4' energy: -72.867
flat angles P-C4'-P energy: -53.999
tors. eta vs tors. theta energy: -93.330
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -1134.723786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.723786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.927876 (E_RNA)
where:
Base-Base interactions energy: -782.310
where: short stacking energy: -323.674
Base-Backbone interact. energy: -2.217
local terms energy: -350.401417
where:
bonds (distance) C4'-P energy: -64.397
bonds (distance) P-C4' energy: -63.679
flat angles C4'-P-C4' energy: -78.743
flat angles P-C4'-P energy: -50.582
tors. eta vs tors. theta energy: -93.001
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -1108.463801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.463801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.808771 (E_RNA)
where:
Base-Base interactions energy: -763.857
where: short stacking energy: -343.538
Base-Backbone interact. energy: -0.079
local terms energy: -344.872504
where:
bonds (distance) C4'-P energy: -63.154
bonds (distance) P-C4' energy: -62.015
flat angles C4'-P-C4' energy: -67.675
flat angles P-C4'-P energy: -54.598
tors. eta vs tors. theta energy: -97.431
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -1133.024730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.024730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.688596 (E_RNA)
where:
Base-Base interactions energy: -781.024
where: short stacking energy: -334.452
Base-Backbone interact. energy: 0.081
local terms energy: -352.746215
where:
bonds (distance) C4'-P energy: -69.256
bonds (distance) P-C4' energy: -60.699
flat angles C4'-P-C4' energy: -71.662
flat angles P-C4'-P energy: -53.329
tors. eta vs tors. theta energy: -97.799
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -985.662969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.662969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.353191 (E_RNA)
where:
Base-Base interactions energy: -669.346
where: short stacking energy: -309.411
Base-Backbone interact. energy: -0.839
local terms energy: -316.167865
where:
bonds (distance) C4'-P energy: -52.560
bonds (distance) P-C4' energy: -61.088
flat angles C4'-P-C4' energy: -67.844
flat angles P-C4'-P energy: -58.882
tors. eta vs tors. theta energy: -75.794
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -895.366598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.366598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.501540 (E_RNA)
where:
Base-Base interactions energy: -599.030
where: short stacking energy: -276.932
Base-Backbone interact. energy: -2.923
local terms energy: -293.548414
where:
bonds (distance) C4'-P energy: -50.249
bonds (distance) P-C4' energy: -58.866
flat angles C4'-P-C4' energy: -72.330
flat angles P-C4'-P energy: -34.225
tors. eta vs tors. theta energy: -77.880
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -834.089757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.089757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.368811 (E_RNA)
where:
Base-Base interactions energy: -562.437
where: short stacking energy: -247.345
Base-Backbone interact. energy: -0.629
local terms energy: -271.303665
where:
bonds (distance) C4'-P energy: -65.610
bonds (distance) P-C4' energy: -53.326
flat angles C4'-P-C4' energy: -63.988
flat angles P-C4'-P energy: -31.962
tors. eta vs tors. theta energy: -56.418
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -803.485017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.485017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.028708 (E_RNA)
where:
Base-Base interactions energy: -545.150
where: short stacking energy: -233.839
Base-Backbone interact. energy: -0.113
local terms energy: -260.123081
where:
bonds (distance) C4'-P energy: -49.783
bonds (distance) P-C4' energy: -58.775
flat angles C4'-P-C4' energy: -55.658
flat angles P-C4'-P energy: -38.289
tors. eta vs tors. theta energy: -57.619
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -789.304556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.304556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.958049 (E_RNA)
where:
Base-Base interactions energy: -531.313
where: short stacking energy: -230.282
Base-Backbone interact. energy: -2.193
local terms energy: -256.451613
where:
bonds (distance) C4'-P energy: -46.084
bonds (distance) P-C4' energy: -66.611
flat angles C4'-P-C4' energy: -60.587
flat angles P-C4'-P energy: -33.502
tors. eta vs tors. theta energy: -49.667
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -774.791881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.791881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.580567 (E_RNA)
where:
Base-Base interactions energy: -524.994
where: short stacking energy: -225.222
Base-Backbone interact. energy: 2.623
local terms energy: -253.210299
where:
bonds (distance) C4'-P energy: -55.963
bonds (distance) P-C4' energy: -61.860
flat angles C4'-P-C4' energy: -54.491
flat angles P-C4'-P energy: -34.758
tors. eta vs tors. theta energy: -46.138
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -1200.374460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.374460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.584564 (E_RNA)
where:
Base-Base interactions energy: -820.889
where: short stacking energy: -326.386
Base-Backbone interact. energy: -0.271
local terms energy: -379.425165
where:
bonds (distance) C4'-P energy: -72.659
bonds (distance) P-C4' energy: -77.719
flat angles C4'-P-C4' energy: -80.510
flat angles P-C4'-P energy: -51.205
tors. eta vs tors. theta energy: -97.333
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -1113.538295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.538295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.886789 (E_RNA)
where:
Base-Base interactions energy: -766.566
where: short stacking energy: -346.133
Base-Backbone interact. energy: -0.834
local terms energy: -346.485974
where:
bonds (distance) C4'-P energy: -64.209
bonds (distance) P-C4' energy: -65.077
flat angles C4'-P-C4' energy: -71.222
flat angles P-C4'-P energy: -52.673
tors. eta vs tors. theta energy: -93.305
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -1094.584076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.584076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.930362 (E_RNA)
where:
Base-Base interactions energy: -776.135
where: short stacking energy: -313.876
Base-Backbone interact. energy: -2.998
local terms energy: -316.796982
where:
bonds (distance) C4'-P energy: -55.603
bonds (distance) P-C4' energy: -52.691
flat angles C4'-P-C4' energy: -77.690
flat angles P-C4'-P energy: -49.903
tors. eta vs tors. theta energy: -80.911
Dist. restrs. and SS energy: 1.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -1088.850492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.850492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.100887 (E_RNA)
where:
Base-Base interactions energy: -757.059
where: short stacking energy: -315.172
Base-Backbone interact. energy: -1.332
local terms energy: -330.710095
where:
bonds (distance) C4'-P energy: -64.385
bonds (distance) P-C4' energy: -64.167
flat angles C4'-P-C4' energy: -70.721
flat angles P-C4'-P energy: -42.423
tors. eta vs tors. theta energy: -89.014
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -951.217019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.217019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.479649 (E_RNA)
where:
Base-Base interactions energy: -657.276
where: short stacking energy: -268.193
Base-Backbone interact. energy: -0.645
local terms energy: -293.559546
where:
bonds (distance) C4'-P energy: -65.781
bonds (distance) P-C4' energy: -60.481
flat angles C4'-P-C4' energy: -56.399
flat angles P-C4'-P energy: -45.561
tors. eta vs tors. theta energy: -65.337
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -855.563042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.563042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.725052 (E_RNA)
where:
Base-Base interactions energy: -558.644
where: short stacking energy: -251.001
Base-Backbone interact. energy: -0.665
local terms energy: -296.416637
where:
bonds (distance) C4'-P energy: -64.447
bonds (distance) P-C4' energy: -58.999
flat angles C4'-P-C4' energy: -67.164
flat angles P-C4'-P energy: -45.155
tors. eta vs tors. theta energy: -60.652
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -852.567077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.567077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.509199 (E_RNA)
where:
Base-Base interactions energy: -563.530
where: short stacking energy: -257.417
Base-Backbone interact. energy: 1.413
local terms energy: -291.392154
where:
bonds (distance) C4'-P energy: -55.832
bonds (distance) P-C4' energy: -58.184
flat angles C4'-P-C4' energy: -72.388
flat angles P-C4'-P energy: -42.107
tors. eta vs tors. theta energy: -62.881
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -814.108494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.108494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.750183 (E_RNA)
where:
Base-Base interactions energy: -562.387
where: short stacking energy: -254.362
Base-Backbone interact. energy: -0.878
local terms energy: -251.485565
where:
bonds (distance) C4'-P energy: -57.138
bonds (distance) P-C4' energy: -50.348
flat angles C4'-P-C4' energy: -56.671
flat angles P-C4'-P energy: -31.062
tors. eta vs tors. theta energy: -56.268
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -801.338005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.338005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.975973 (E_RNA)
where:
Base-Base interactions energy: -537.289
where: short stacking energy: -233.503
Base-Backbone interact. energy: -0.520
local terms energy: -265.168995
where:
bonds (distance) C4'-P energy: -60.112
bonds (distance) P-C4' energy: -54.507
flat angles C4'-P-C4' energy: -54.313
flat angles P-C4'-P energy: -42.919
tors. eta vs tors. theta energy: -53.318
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -773.988741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.988741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.286100 (E_RNA)
where:
Base-Base interactions energy: -538.510
where: short stacking energy: -238.305
Base-Backbone interact. energy: -0.912
local terms energy: -235.864430
where:
bonds (distance) C4'-P energy: -43.075
bonds (distance) P-C4' energy: -52.833
flat angles C4'-P-C4' energy: -48.465
flat angles P-C4'-P energy: -37.235
tors. eta vs tors. theta energy: -54.256
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: 1, replica: 2
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -1202.080174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.080174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.246376 (E_RNA)
where:
Base-Base interactions energy: -853.042
where: short stacking energy: -342.181
Base-Backbone interact. energy: -0.028
local terms energy: -349.176437
where:
bonds (distance) C4'-P energy: -62.394
bonds (distance) P-C4' energy: -68.402
flat angles C4'-P-C4' energy: -73.009
flat angles P-C4'-P energy: -50.100
tors. eta vs tors. theta energy: -95.271
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -1144.160225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.160225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.484367 (E_RNA)
where:
Base-Base interactions energy: -777.483
where: short stacking energy: -346.819
Base-Backbone interact. energy: -0.260
local terms energy: -366.741050
where:
bonds (distance) C4'-P energy: -61.060
bonds (distance) P-C4' energy: -69.254
flat angles C4'-P-C4' energy: -79.480
flat angles P-C4'-P energy: -54.668
tors. eta vs tors. theta energy: -102.279
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -1088.778343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.778343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.831877 (E_RNA)
where:
Base-Base interactions energy: -749.412
where: short stacking energy: -294.248
Base-Backbone interact. energy: -1.821
local terms energy: -338.598522
where:
bonds (distance) C4'-P energy: -50.752
bonds (distance) P-C4' energy: -68.813
flat angles C4'-P-C4' energy: -83.958
flat angles P-C4'-P energy: -55.701
tors. eta vs tors. theta energy: -79.375
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -1087.903109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.903109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.426622 (E_RNA)
where:
Base-Base interactions energy: -761.373
where: short stacking energy: -329.284
Base-Backbone interact. energy: 3.731
local terms energy: -330.784612
where:
bonds (distance) C4'-P energy: -56.908
bonds (distance) P-C4' energy: -59.344
flat angles C4'-P-C4' energy: -69.473
flat angles P-C4'-P energy: -50.358
tors. eta vs tors. theta energy: -94.701
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -967.548208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.548208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.963374 (E_RNA)
where:
Base-Base interactions energy: -655.425
where: short stacking energy: -277.020
Base-Backbone interact. energy: 0.155
local terms energy: -313.090574
where:
bonds (distance) C4'-P energy: -47.443
bonds (distance) P-C4' energy: -61.147
flat angles C4'-P-C4' energy: -76.997
flat angles P-C4'-P energy: -50.660
tors. eta vs tors. theta energy: -76.843
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -860.935907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.935907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.325812 (E_RNA)
where:
Base-Base interactions energy: -560.477
where: short stacking energy: -254.181
Base-Backbone interact. energy: -0.727
local terms energy: -300.616936
where:
bonds (distance) C4'-P energy: -63.257
bonds (distance) P-C4' energy: -57.978
flat angles C4'-P-C4' energy: -71.391
flat angles P-C4'-P energy: -45.246
tors. eta vs tors. theta energy: -62.745
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -848.744793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.744793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.993443 (E_RNA)
where:
Base-Base interactions energy: -552.794
where: short stacking energy: -246.435
Base-Backbone interact. energy: -1.283
local terms energy: -296.690618
where:
bonds (distance) C4'-P energy: -59.654
bonds (distance) P-C4' energy: -76.289
flat angles C4'-P-C4' energy: -57.223
flat angles P-C4'-P energy: -39.611
tors. eta vs tors. theta energy: -63.914
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -828.807681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.807681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.154758 (E_RNA)
where:
Base-Base interactions energy: -538.659
where: short stacking energy: -238.080
Base-Backbone interact. energy: -0.357
local terms energy: -291.139700
where:
bonds (distance) C4'-P energy: -68.620
bonds (distance) P-C4' energy: -58.744
flat angles C4'-P-C4' energy: -66.512
flat angles P-C4'-P energy: -37.869
tors. eta vs tors. theta energy: -59.395
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: 9, replica: 9
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -797.346716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.346716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.140070 (E_RNA)
where:
Base-Base interactions energy: -529.426
where: short stacking energy: -230.173
Base-Backbone interact. energy: -0.593
local terms energy: -268.121361
where:
bonds (distance) C4'-P energy: -47.545
bonds (distance) P-C4' energy: -57.665
flat angles C4'-P-C4' energy: -66.543
flat angles P-C4'-P energy: -38.793
tors. eta vs tors. theta energy: -57.576
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -768.911348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.911348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.482807 (E_RNA)
where:
Base-Base interactions energy: -510.294
where: short stacking energy: -221.022
Base-Backbone interact. energy: 2.768
local terms energy: -262.028453
where:
bonds (distance) C4'-P energy: -50.952
bonds (distance) P-C4' energy: -44.042
flat angles C4'-P-C4' energy: -57.936
flat angles P-C4'-P energy: -41.026
tors. eta vs tors. theta energy: -68.073
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -1208.908651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.908651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.128049 (E_RNA)
where:
Base-Base interactions energy: -854.646
where: short stacking energy: -355.602
Base-Backbone interact. energy: -1.645
local terms energy: -352.836756
where:
bonds (distance) C4'-P energy: -63.166
bonds (distance) P-C4' energy: -66.337
flat angles C4'-P-C4' energy: -77.907
flat angles P-C4'-P energy: -48.791
tors. eta vs tors. theta energy: -96.636
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -1115.288284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.288284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.641650 (E_RNA)
where:
Base-Base interactions energy: -760.302
where: short stacking energy: -324.477
Base-Backbone interact. energy: -0.997
local terms energy: -354.342509
where:
bonds (distance) C4'-P energy: -68.720
bonds (distance) P-C4' energy: -64.580
flat angles C4'-P-C4' energy: -74.116
flat angles P-C4'-P energy: -52.777
tors. eta vs tors. theta energy: -94.149
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -1085.041601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.041601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.438873 (E_RNA)
where:
Base-Base interactions energy: -747.568
where: short stacking energy: -314.421
Base-Backbone interact. energy: -1.950
local terms energy: -335.920798
where:
bonds (distance) C4'-P energy: -60.795
bonds (distance) P-C4' energy: -65.140
flat angles C4'-P-C4' energy: -70.000
flat angles P-C4'-P energy: -56.021
tors. eta vs tors. theta energy: -83.965
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -1068.005656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.005656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.520672 (E_RNA)
where:
Base-Base interactions energy: -745.162
where: short stacking energy: -311.218
Base-Backbone interact. energy: -0.831
local terms energy: -322.527712
where:
bonds (distance) C4'-P energy: -65.334
bonds (distance) P-C4' energy: -55.445
flat angles C4'-P-C4' energy: -73.199
flat angles P-C4'-P energy: -47.297
tors. eta vs tors. theta energy: -81.253
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -957.734467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.734467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.190860 (E_RNA)
where:
Base-Base interactions energy: -649.332
where: short stacking energy: -274.554
Base-Backbone interact. energy: -1.842
local terms energy: -307.017758
where:
bonds (distance) C4'-P energy: -60.002
bonds (distance) P-C4' energy: -58.690
flat angles C4'-P-C4' energy: -71.243
flat angles P-C4'-P energy: -50.655
tors. eta vs tors. theta energy: -66.427
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -875.538048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.538048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.180006 (E_RNA)
where:
Base-Base interactions energy: -576.793
where: short stacking energy: -258.844
Base-Backbone interact. energy: -0.129
local terms energy: -299.257331
where:
bonds (distance) C4'-P energy: -59.344
bonds (distance) P-C4' energy: -57.574
flat angles C4'-P-C4' energy: -62.582
flat angles P-C4'-P energy: -49.034
tors. eta vs tors. theta energy: -70.724
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -822.990492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.990492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.875117 (E_RNA)
where:
Base-Base interactions energy: -536.024
where: short stacking energy: -238.240
Base-Backbone interact. energy: 1.733
local terms energy: -291.126462
where:
bonds (distance) C4'-P energy: -66.498
bonds (distance) P-C4' energy: -65.368
flat angles C4'-P-C4' energy: -62.955
flat angles P-C4'-P energy: -40.748
tors. eta vs tors. theta energy: -55.557
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -790.829383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.829383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.702242 (E_RNA)
where:
Base-Base interactions energy: -526.726
where: short stacking energy: -241.023
Base-Backbone interact. energy: 0.677
local terms energy: -265.653277
where:
bonds (distance) C4'-P energy: -58.962
bonds (distance) P-C4' energy: -45.497
flat angles C4'-P-C4' energy: -59.747
flat angles P-C4'-P energy: -50.961
tors. eta vs tors. theta energy: -50.486
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: 9, replica: 3
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -792.514902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.514902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.079403 (E_RNA)
where:
Base-Base interactions energy: -536.836
where: short stacking energy: -228.250
Base-Backbone interact. energy: -1.536
local terms energy: -254.711878
where:
bonds (distance) C4'-P energy: -36.109
bonds (distance) P-C4' energy: -61.172
flat angles C4'-P-C4' energy: -56.720
flat angles P-C4'-P energy: -44.771
tors. eta vs tors. theta energy: -55.940
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -756.706127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.706127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.633098 (E_RNA)
where:
Base-Base interactions energy: -506.750
where: short stacking energy: -210.509
Base-Backbone interact. energy: -1.746
local terms energy: -249.136809
where:
bonds (distance) C4'-P energy: -54.113
bonds (distance) P-C4' energy: -47.512
flat angles C4'-P-C4' energy: -52.809
flat angles P-C4'-P energy: -40.247
tors. eta vs tors. theta energy: -54.455
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: 1, replica: 2
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -1204.244896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.244896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.345218 (E_RNA)
where:
Base-Base interactions energy: -844.457
where: short stacking energy: -347.144
Base-Backbone interact. energy: -2.749
local terms energy: -357.139279
where:
bonds (distance) C4'-P energy: -67.363
bonds (distance) P-C4' energy: -66.322
flat angles C4'-P-C4' energy: -77.146
flat angles P-C4'-P energy: -50.610
tors. eta vs tors. theta energy: -95.698
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -1109.778430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.778430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.405952 (E_RNA)
where:
Base-Base interactions energy: -739.512
where: short stacking energy: -318.998
Base-Backbone interact. energy: -0.508
local terms energy: -370.386531
where:
bonds (distance) C4'-P energy: -66.405
bonds (distance) P-C4' energy: -79.013
flat angles C4'-P-C4' energy: -79.913
flat angles P-C4'-P energy: -53.384
tors. eta vs tors. theta energy: -91.672
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -1082.298852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.298852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.556900 (E_RNA)
where:
Base-Base interactions energy: -734.712
where: short stacking energy: -318.457
Base-Backbone interact. energy: -2.337
local terms energy: -345.507814
where:
bonds (distance) C4'-P energy: -68.319
bonds (distance) P-C4' energy: -60.510
flat angles C4'-P-C4' energy: -78.918
flat angles P-C4'-P energy: -46.458
tors. eta vs tors. theta energy: -91.304
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -1045.049730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.049730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.295088 (E_RNA)
where:
Base-Base interactions energy: -736.300
where: short stacking energy: -306.711
Base-Backbone interact. energy: -0.994
local terms energy: -309.001330
where:
bonds (distance) C4'-P energy: -53.182
bonds (distance) P-C4' energy: -63.500
flat angles C4'-P-C4' energy: -72.314
flat angles P-C4'-P energy: -44.172
tors. eta vs tors. theta energy: -75.833
Dist. restrs. and SS energy: 1.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -950.211392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.211392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.691389 (E_RNA)
where:
Base-Base interactions energy: -646.835
where: short stacking energy: -281.396
Base-Backbone interact. energy: -0.972
local terms energy: -302.884396
where:
bonds (distance) C4'-P energy: -60.358
bonds (distance) P-C4' energy: -58.702
flat angles C4'-P-C4' energy: -65.427
flat angles P-C4'-P energy: -42.294
tors. eta vs tors. theta energy: -76.103
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -870.728607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.728607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.007716 (E_RNA)
where:
Base-Base interactions energy: -573.850
where: short stacking energy: -256.468
Base-Backbone interact. energy: -1.041
local terms energy: -297.116865
where:
bonds (distance) C4'-P energy: -55.789
bonds (distance) P-C4' energy: -53.434
flat angles C4'-P-C4' energy: -66.690
flat angles P-C4'-P energy: -53.308
tors. eta vs tors. theta energy: -67.896
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: 7, replica: 7
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -817.303591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.303591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.259740 (E_RNA)
where:
Base-Base interactions energy: -547.246
where: short stacking energy: -237.296
Base-Backbone interact. energy: 1.055
local terms energy: -273.051036
where:
bonds (distance) C4'-P energy: -54.556
bonds (distance) P-C4' energy: -55.255
flat angles C4'-P-C4' energy: -64.468
flat angles P-C4'-P energy: -38.205
tors. eta vs tors. theta energy: -60.568
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -805.628841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.628841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.121777 (E_RNA)
where:
Base-Base interactions energy: -547.248
where: short stacking energy: -231.963
Base-Backbone interact. energy: 0.583
local terms energy: -259.456649
where:
bonds (distance) C4'-P energy: -51.449
bonds (distance) P-C4' energy: -52.551
flat angles C4'-P-C4' energy: -62.980
flat angles P-C4'-P energy: -44.298
tors. eta vs tors. theta energy: -48.179
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -803.865586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.865586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.185064 (E_RNA)
where:
Base-Base interactions energy: -531.863
where: short stacking energy: -231.603
Base-Backbone interact. energy: -0.641
local terms energy: -273.339899
where:
bonds (distance) C4'-P energy: -46.587
bonds (distance) P-C4' energy: -71.409
flat angles C4'-P-C4' energy: -61.428
flat angles P-C4'-P energy: -41.331
tors. eta vs tors. theta energy: -52.586
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -746.997896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.997896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.941518 (E_RNA)
where:
Base-Base interactions energy: -508.189
where: short stacking energy: -222.779
Base-Backbone interact. energy: 3.453
local terms energy: -243.206009
where:
bonds (distance) C4'-P energy: -53.439
bonds (distance) P-C4' energy: -49.495
flat angles C4'-P-C4' energy: -49.801
flat angles P-C4'-P energy: -39.225
tors. eta vs tors. theta energy: -51.246
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: 1, replica: 2
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -1208.841935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.841935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.051169 (E_RNA)
where:
Base-Base interactions energy: -845.435
where: short stacking energy: -343.236
Base-Backbone interact. energy: -2.432
local terms energy: -361.184423
where:
bonds (distance) C4'-P energy: -69.585
bonds (distance) P-C4' energy: -64.790
flat angles C4'-P-C4' energy: -73.067
flat angles P-C4'-P energy: -56.922
tors. eta vs tors. theta energy: -96.820
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -1129.079443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.079443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.292940 (E_RNA)
where:
Base-Base interactions energy: -769.707
where: short stacking energy: -326.585
Base-Backbone interact. energy: -0.584
local terms energy: -359.001465
where:
bonds (distance) C4'-P energy: -65.428
bonds (distance) P-C4' energy: -70.376
flat angles C4'-P-C4' energy: -78.145
flat angles P-C4'-P energy: -53.065
tors. eta vs tors. theta energy: -91.987
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -1082.227637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.227637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.037157 (E_RNA)
where:
Base-Base interactions energy: -751.376
where: short stacking energy: -329.301
Base-Backbone interact. energy: -0.727
local terms energy: -330.934836
where:
bonds (distance) C4'-P energy: -62.463
bonds (distance) P-C4' energy: -53.428
flat angles C4'-P-C4' energy: -72.328
flat angles P-C4'-P energy: -53.157
tors. eta vs tors. theta energy: -89.559
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -1031.676144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.676144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.356957 (E_RNA)
where:
Base-Base interactions energy: -720.300
where: short stacking energy: -290.728
Base-Backbone interact. energy: -0.737
local terms energy: -312.320587
where:
bonds (distance) C4'-P energy: -62.635
bonds (distance) P-C4' energy: -63.092
flat angles C4'-P-C4' energy: -69.209
flat angles P-C4'-P energy: -37.610
tors. eta vs tors. theta energy: -79.775
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: 5, replica: 5
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -945.784972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.784972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.152489 (E_RNA)
where:
Base-Base interactions energy: -639.785
where: short stacking energy: -282.424
Base-Backbone interact. energy: -0.713
local terms energy: -305.654576
where:
bonds (distance) C4'-P energy: -61.541
bonds (distance) P-C4' energy: -54.728
flat angles C4'-P-C4' energy: -70.622
flat angles P-C4'-P energy: -48.483
tors. eta vs tors. theta energy: -70.281
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -873.181970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.181970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.849685 (E_RNA)
where:
Base-Base interactions energy: -584.200
where: short stacking energy: -247.905
Base-Backbone interact. energy: -1.178
local terms energy: -288.471738
where:
bonds (distance) C4'-P energy: -54.870
bonds (distance) P-C4' energy: -61.770
flat angles C4'-P-C4' energy: -65.307
flat angles P-C4'-P energy: -36.013
tors. eta vs tors. theta energy: -70.512
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -820.183326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.183326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.561011 (E_RNA)
where:
Base-Base interactions energy: -557.664
where: short stacking energy: -249.903
Base-Backbone interact. energy: -0.464
local terms energy: -263.632369
where:
bonds (distance) C4'-P energy: -37.025
bonds (distance) P-C4' energy: -55.364
flat angles C4'-P-C4' energy: -67.280
flat angles P-C4'-P energy: -42.704
tors. eta vs tors. theta energy: -61.260
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -837.646516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.646516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.411168 (E_RNA)
where:
Base-Base interactions energy: -550.645
where: short stacking energy: -240.205
Base-Backbone interact. energy: 1.148
local terms energy: -288.938825
where:
bonds (distance) C4'-P energy: -62.927
bonds (distance) P-C4' energy: -76.727
flat angles C4'-P-C4' energy: -50.573
flat angles P-C4'-P energy: -43.968
tors. eta vs tors. theta energy: -54.743
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -785.520393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.520393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.251195 (E_RNA)
where:
Base-Base interactions energy: -517.444
where: short stacking energy: -225.637
Base-Backbone interact. energy: -1.705
local terms energy: -267.102125
where:
bonds (distance) C4'-P energy: -52.936
bonds (distance) P-C4' energy: -51.597
flat angles C4'-P-C4' energy: -71.112
flat angles P-C4'-P energy: -42.812
tors. eta vs tors. theta energy: -48.645
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: 3
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -772.664631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.664631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.849055 (E_RNA)
where:
Base-Base interactions energy: -515.670
where: short stacking energy: -214.174
Base-Backbone interact. energy: 0.274
local terms energy: -258.452673
where:
bonds (distance) C4'-P energy: -67.892
bonds (distance) P-C4' energy: -52.608
flat angles C4'-P-C4' energy: -63.580
flat angles P-C4'-P energy: -30.535
tors. eta vs tors. theta energy: -43.838
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: 1, replica: 2
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -1205.529447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.529447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.037155 (E_RNA)
where:
Base-Base interactions energy: -853.244
where: short stacking energy: -354.009
Base-Backbone interact. energy: -4.104
local terms energy: -348.688456
where:
bonds (distance) C4'-P energy: -62.933
bonds (distance) P-C4' energy: -63.003
flat angles C4'-P-C4' energy: -70.872
flat angles P-C4'-P energy: -57.777
tors. eta vs tors. theta energy: -94.104
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -1130.049840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.049840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.654716 (E_RNA)
where:
Base-Base interactions energy: -774.567
where: short stacking energy: -334.461
Base-Backbone interact. energy: -0.057
local terms energy: -356.030293
where:
bonds (distance) C4'-P energy: -57.913
bonds (distance) P-C4' energy: -67.486
flat angles C4'-P-C4' energy: -72.480
flat angles P-C4'-P energy: -54.378
tors. eta vs tors. theta energy: -103.773
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -1128.928107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.928107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.537414 (E_RNA)
where:
Base-Base interactions energy: -780.316
where: short stacking energy: -349.615
Base-Backbone interact. energy: -1.284
local terms energy: -347.937293
where:
bonds (distance) C4'-P energy: -64.315
bonds (distance) P-C4' energy: -60.073
flat angles C4'-P-C4' energy: -74.050
flat angles P-C4'-P energy: -50.945
tors. eta vs tors. theta energy: -98.555
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -1065.173966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.173966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.625704 (E_RNA)
where:
Base-Base interactions energy: -740.320
where: short stacking energy: -305.949
Base-Backbone interact. energy: -1.333
local terms energy: -324.148593
where:
bonds (distance) C4'-P energy: -59.683
bonds (distance) P-C4' energy: -67.480
flat angles C4'-P-C4' energy: -72.017
flat angles P-C4'-P energy: -50.998
tors. eta vs tors. theta energy: -73.970
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -954.160999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.160999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.331337 (E_RNA)
where:
Base-Base interactions energy: -660.073
where: short stacking energy: -275.611
Base-Backbone interact. energy: -0.679
local terms energy: -293.580006
where:
bonds (distance) C4'-P energy: -55.528
bonds (distance) P-C4' energy: -53.292
flat angles C4'-P-C4' energy: -70.661
flat angles P-C4'-P energy: -43.774
tors. eta vs tors. theta energy: -70.326
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -872.013219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.013219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.159858 (E_RNA)
where:
Base-Base interactions energy: -568.702
where: short stacking energy: -276.528
Base-Backbone interact. energy: -0.567
local terms energy: -303.890622
where:
bonds (distance) C4'-P energy: -59.675
bonds (distance) P-C4' energy: -61.273
flat angles C4'-P-C4' energy: -76.518
flat angles P-C4'-P energy: -31.075
tors. eta vs tors. theta energy: -75.349
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: 7, replica: 6
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -826.753564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.753564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.674573 (E_RNA)
where:
Base-Base interactions energy: -542.861
where: short stacking energy: -242.850
Base-Backbone interact. energy: -1.867
local terms energy: -283.871406
where:
bonds (distance) C4'-P energy: -65.297
bonds (distance) P-C4' energy: -54.065
flat angles C4'-P-C4' energy: -53.005
flat angles P-C4'-P energy: -48.249
tors. eta vs tors. theta energy: -63.256
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -812.321753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.321753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.148170 (E_RNA)
where:
Base-Base interactions energy: -542.168
where: short stacking energy: -234.151
Base-Backbone interact. energy: -2.136
local terms energy: -268.843624
where:
bonds (distance) C4'-P energy: -54.535
bonds (distance) P-C4' energy: -57.617
flat angles C4'-P-C4' energy: -65.823
flat angles P-C4'-P energy: -41.833
tors. eta vs tors. theta energy: -49.035
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -800.584139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.584139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.216912 (E_RNA)
where:
Base-Base interactions energy: -531.570
where: short stacking energy: -228.891
Base-Backbone interact. energy: 3.142
local terms energy: -272.789169
where:
bonds (distance) C4'-P energy: -55.347
bonds (distance) P-C4' energy: -56.334
flat angles C4'-P-C4' energy: -64.467
flat angles P-C4'-P energy: -39.952
tors. eta vs tors. theta energy: -56.689
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: 10, replica: 3
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -777.491898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.491898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.118318 (E_RNA)
where:
Base-Base interactions energy: -529.695
where: short stacking energy: -233.829
Base-Backbone interact. energy: 3.218
local terms energy: -251.640801
where:
bonds (distance) C4'-P energy: -50.104
bonds (distance) P-C4' energy: -66.291
flat angles C4'-P-C4' energy: -60.880
flat angles P-C4'-P energy: -28.189
tors. eta vs tors. theta energy: -46.177
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -1192.879321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.879321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.099984 (E_RNA)
where:
Base-Base interactions energy: -832.629
where: short stacking energy: -336.948
Base-Backbone interact. energy: -1.622
local terms energy: -358.848568
where:
bonds (distance) C4'-P energy: -69.820
bonds (distance) P-C4' energy: -65.458
flat angles C4'-P-C4' energy: -72.384
flat angles P-C4'-P energy: -61.768
tors. eta vs tors. theta energy: -89.418
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -1153.984427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.984427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.615150 (E_RNA)
where:
Base-Base interactions energy: -800.944
where: short stacking energy: -343.959
Base-Backbone interact. energy: -1.682
local terms energy: -351.989050
where:
bonds (distance) C4'-P energy: -60.366
bonds (distance) P-C4' energy: -59.559
flat angles C4'-P-C4' energy: -73.852
flat angles P-C4'-P energy: -55.900
tors. eta vs tors. theta energy: -102.311
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -1137.085183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.085183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.414003 (E_RNA)
where:
Base-Base interactions energy: -790.573
where: short stacking energy: -354.255
Base-Backbone interact. energy: -1.065
local terms energy: -345.776736
where:
bonds (distance) C4'-P energy: -52.342
bonds (distance) P-C4' energy: -71.590
flat angles C4'-P-C4' energy: -66.644
flat angles P-C4'-P energy: -54.484
tors. eta vs tors. theta energy: -100.717
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -1070.770979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.770979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.911851 (E_RNA)
where:
Base-Base interactions energy: -744.275
where: short stacking energy: -303.934
Base-Backbone interact. energy: -1.024
local terms energy: -326.613661
where:
bonds (distance) C4'-P energy: -61.173
bonds (distance) P-C4' energy: -62.206
flat angles C4'-P-C4' energy: -66.219
flat angles P-C4'-P energy: -48.210
tors. eta vs tors. theta energy: -88.806
Dist. restrs. and SS energy: 1.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -966.195722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.195722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.777701 (E_RNA)
where:
Base-Base interactions energy: -647.170
where: short stacking energy: -285.231
Base-Backbone interact. energy: -1.409
local terms energy: -318.198826
where:
bonds (distance) C4'-P energy: -62.256
bonds (distance) P-C4' energy: -65.904
flat angles C4'-P-C4' energy: -65.952
flat angles P-C4'-P energy: -48.884
tors. eta vs tors. theta energy: -75.203
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -890.522831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.522831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.019546 (E_RNA)
where:
Base-Base interactions energy: -588.432
where: short stacking energy: -286.293
Base-Backbone interact. energy: -0.405
local terms energy: -302.181900
where:
bonds (distance) C4'-P energy: -56.256
bonds (distance) P-C4' energy: -59.720
flat angles C4'-P-C4' energy: -65.969
flat angles P-C4'-P energy: -39.485
tors. eta vs tors. theta energy: -80.752
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -864.951732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.951732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.395491 (E_RNA)
where:
Base-Base interactions energy: -565.040
where: short stacking energy: -250.552
Base-Backbone interact. energy: 0.781
local terms energy: -301.489045
where:
bonds (distance) C4'-P energy: -58.962
bonds (distance) P-C4' energy: -60.717
flat angles C4'-P-C4' energy: -74.923
flat angles P-C4'-P energy: -46.845
tors. eta vs tors. theta energy: -60.042
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -799.637320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.637320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.458392 (E_RNA)
where:
Base-Base interactions energy: -518.226
where: short stacking energy: -213.409
Base-Backbone interact. energy: 0.592
local terms energy: -283.383862
where:
bonds (distance) C4'-P energy: -57.600
bonds (distance) P-C4' energy: -54.246
flat angles C4'-P-C4' energy: -68.410
flat angles P-C4'-P energy: -42.890
tors. eta vs tors. theta energy: -60.238
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -788.531727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.531727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.520654 (E_RNA)
where:
Base-Base interactions energy: -521.676
where: short stacking energy: -218.682
Base-Backbone interact. energy: 0.863
local terms energy: -269.707744
where:
bonds (distance) C4'-P energy: -54.329
bonds (distance) P-C4' energy: -63.450
flat angles C4'-P-C4' energy: -65.326
flat angles P-C4'-P energy: -33.426
tors. eta vs tors. theta energy: -53.177
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: 10, replica: 3
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -763.935186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.935186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.636776 (E_RNA)
where:
Base-Base interactions energy: -515.446
where: short stacking energy: -214.353
Base-Backbone interact. energy: -2.027
local terms energy: -247.163583
where:
bonds (distance) C4'-P energy: -38.681
bonds (distance) P-C4' energy: -62.944
flat angles C4'-P-C4' energy: -59.670
flat angles P-C4'-P energy: -41.770
tors. eta vs tors. theta energy: -44.099
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -1212.540667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.540667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.079828 (E_RNA)
where:
Base-Base interactions energy: -853.421
where: short stacking energy: -342.638
Base-Backbone interact. energy: -1.028
local terms energy: -358.631328
where:
bonds (distance) C4'-P energy: -65.138
bonds (distance) P-C4' energy: -60.986
flat angles C4'-P-C4' energy: -78.765
flat angles P-C4'-P energy: -54.517
tors. eta vs tors. theta energy: -99.225
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -1139.040743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.040743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.698005 (E_RNA)
where:
Base-Base interactions energy: -782.130
where: short stacking energy: -353.472
Base-Backbone interact. energy: -0.457
local terms energy: -357.110893
where:
bonds (distance) C4'-P energy: -62.020
bonds (distance) P-C4' energy: -68.357
flat angles C4'-P-C4' energy: -68.214
flat angles P-C4'-P energy: -54.382
tors. eta vs tors. theta energy: -104.138
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -1127.286709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.286709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.041860 (E_RNA)
where:
Base-Base interactions energy: -757.483
where: short stacking energy: -332.424
Base-Backbone interact. energy: -1.227
local terms energy: -369.332298
where:
bonds (distance) C4'-P energy: -78.337
bonds (distance) P-C4' energy: -74.312
flat angles C4'-P-C4' energy: -69.982
flat angles P-C4'-P energy: -47.162
tors. eta vs tors. theta energy: -99.539
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: 4, replica: 4
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -1046.508491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.508491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.746383 (E_RNA)
where:
Base-Base interactions energy: -724.321
where: short stacking energy: -305.595
Base-Backbone interact. energy: -0.814
local terms energy: -321.611781
where:
bonds (distance) C4'-P energy: -56.184
bonds (distance) P-C4' energy: -64.476
flat angles C4'-P-C4' energy: -69.256
flat angles P-C4'-P energy: -46.169
tors. eta vs tors. theta energy: -85.527
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -964.135078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.135078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.282077 (E_RNA)
where:
Base-Base interactions energy: -657.374
where: short stacking energy: -256.976
Base-Backbone interact. energy: -1.405
local terms energy: -305.503730
where:
bonds (distance) C4'-P energy: -55.519
bonds (distance) P-C4' energy: -72.342
flat angles C4'-P-C4' energy: -66.866
flat angles P-C4'-P energy: -48.036
tors. eta vs tors. theta energy: -62.741
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -863.105997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.105997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.401538 (E_RNA)
where:
Base-Base interactions energy: -584.835
where: short stacking energy: -264.746
Base-Backbone interact. energy: 2.311
local terms energy: -280.877961
where:
bonds (distance) C4'-P energy: -54.550
bonds (distance) P-C4' energy: -57.365
flat angles C4'-P-C4' energy: -57.650
flat angles P-C4'-P energy: -41.797
tors. eta vs tors. theta energy: -69.516
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -843.710190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.710190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.199506 (E_RNA)
where:
Base-Base interactions energy: -560.280
where: short stacking energy: -241.986
Base-Backbone interact. energy: -2.561
local terms energy: -281.359327
where:
bonds (distance) C4'-P energy: -61.209
bonds (distance) P-C4' energy: -57.694
flat angles C4'-P-C4' energy: -53.799
flat angles P-C4'-P energy: -42.635
tors. eta vs tors. theta energy: -66.022
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -832.156953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.156953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.548901 (E_RNA)
where:
Base-Base interactions energy: -543.446
where: short stacking energy: -246.034
Base-Backbone interact. energy: -0.849
local terms energy: -288.253708
where:
bonds (distance) C4'-P energy: -62.915
bonds (distance) P-C4' energy: -63.733
flat angles C4'-P-C4' energy: -67.721
flat angles P-C4'-P energy: -41.808
tors. eta vs tors. theta energy: -52.077
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -824.820499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.820499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.527258 (E_RNA)
where:
Base-Base interactions energy: -552.322
where: short stacking energy: -238.389
Base-Backbone interact. energy: 0.647
local terms energy: -273.852728
where:
bonds (distance) C4'-P energy: -48.110
bonds (distance) P-C4' energy: -61.753
flat angles C4'-P-C4' energy: -66.996
flat angles P-C4'-P energy: -41.806
tors. eta vs tors. theta energy: -55.189
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: 10, replica: 3
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -784.697561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.697561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.907778 (E_RNA)
where:
Base-Base interactions energy: -539.444
where: short stacking energy: -226.081
Base-Backbone interact. energy: -1.090
local terms energy: -245.373400
where:
bonds (distance) C4'-P energy: -46.262
bonds (distance) P-C4' energy: -52.739
flat angles C4'-P-C4' energy: -55.886
flat angles P-C4'-P energy: -43.997
tors. eta vs tors. theta energy: -46.488
Dist. restrs. and SS energy: 1.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -1199.757923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.757923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.974414 (E_RNA)
where:
Base-Base interactions energy: -848.427
where: short stacking energy: -349.861
Base-Backbone interact. energy: -1.548
local terms energy: -349.999767
where:
bonds (distance) C4'-P energy: -67.163
bonds (distance) P-C4' energy: -67.274
flat angles C4'-P-C4' energy: -72.077
flat angles P-C4'-P energy: -50.402
tors. eta vs tors. theta energy: -93.084
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -1143.916069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.916069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.118617 (E_RNA)
where:
Base-Base interactions energy: -774.100
where: short stacking energy: -346.733
Base-Backbone interact. energy: -1.386
local terms energy: -368.633375
where:
bonds (distance) C4'-P energy: -68.638
bonds (distance) P-C4' energy: -77.608
flat angles C4'-P-C4' energy: -79.875
flat angles P-C4'-P energy: -45.737
tors. eta vs tors. theta energy: -96.776
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -1132.774651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.774651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.928314 (E_RNA)
where:
Base-Base interactions energy: -766.323
where: short stacking energy: -340.376
Base-Backbone interact. energy: -0.371
local terms energy: -366.234668
where:
bonds (distance) C4'-P energy: -66.182
bonds (distance) P-C4' energy: -64.553
flat angles C4'-P-C4' energy: -80.149
flat angles P-C4'-P energy: -49.116
tors. eta vs tors. theta energy: -106.235
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -1027.944581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.944581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.149674 (E_RNA)
where:
Base-Base interactions energy: -699.798
where: short stacking energy: -290.062
Base-Backbone interact. energy: -1.822
local terms energy: -327.530151
where:
bonds (distance) C4'-P energy: -64.975
bonds (distance) P-C4' energy: -66.583
flat angles C4'-P-C4' energy: -71.316
flat angles P-C4'-P energy: -53.042
tors. eta vs tors. theta energy: -71.613
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -933.181266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.181266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.548334 (E_RNA)
where:
Base-Base interactions energy: -630.868
where: short stacking energy: -267.760
Base-Backbone interact. energy: -0.032
local terms energy: -302.648516
where:
bonds (distance) C4'-P energy: -62.158
bonds (distance) P-C4' energy: -65.071
flat angles C4'-P-C4' energy: -66.957
flat angles P-C4'-P energy: -42.769
tors. eta vs tors. theta energy: -65.694
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -880.672909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.672909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.323723 (E_RNA)
where:
Base-Base interactions energy: -612.659
where: short stacking energy: -266.236
Base-Backbone interact. energy: -1.034
local terms energy: -267.630649
where:
bonds (distance) C4'-P energy: -41.053
bonds (distance) P-C4' energy: -53.154
flat angles C4'-P-C4' energy: -62.845
flat angles P-C4'-P energy: -46.562
tors. eta vs tors. theta energy: -64.017
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -832.898666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.898666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.039135 (E_RNA)
where:
Base-Base interactions energy: -552.735
where: short stacking energy: -251.976
Base-Backbone interact. energy: -0.596
local terms energy: -279.708181
where:
bonds (distance) C4'-P energy: -50.197
bonds (distance) P-C4' energy: -59.030
flat angles C4'-P-C4' energy: -58.999
flat angles P-C4'-P energy: -52.773
tors. eta vs tors. theta energy: -58.710
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -815.274946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.274946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.470335 (E_RNA)
where:
Base-Base interactions energy: -522.048
where: short stacking energy: -217.451
Base-Backbone interact. energy: -0.934
local terms energy: -292.488184
where:
bonds (distance) C4'-P energy: -64.060
bonds (distance) P-C4' energy: -64.078
flat angles C4'-P-C4' energy: -71.817
flat angles P-C4'-P energy: -39.583
tors. eta vs tors. theta energy: -52.950
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -815.029085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.029085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.109873 (E_RNA)
where:
Base-Base interactions energy: -567.416
where: short stacking energy: -254.843
Base-Backbone interact. energy: -0.164
local terms energy: -250.264502
where:
bonds (distance) C4'-P energy: -54.505
bonds (distance) P-C4' energy: -46.778
flat angles C4'-P-C4' energy: -58.388
flat angles P-C4'-P energy: -30.166
tors. eta vs tors. theta energy: -60.428
Dist. restrs. and SS energy: 1.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -776.346214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.346214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.721660 (E_RNA)
where:
Base-Base interactions energy: -529.926
where: short stacking energy: -230.841
Base-Backbone interact. energy: -1.352
local terms energy: -245.443380
where:
bonds (distance) C4'-P energy: -45.859
bonds (distance) P-C4' energy: -58.741
flat angles C4'-P-C4' energy: -56.390
flat angles P-C4'-P energy: -31.321
tors. eta vs tors. theta energy: -53.133
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -1232.081808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.081808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.380761 (E_RNA)
where:
Base-Base interactions energy: -866.341
where: short stacking energy: -352.750
Base-Backbone interact. energy: -3.180
local terms energy: -362.860119
where:
bonds (distance) C4'-P energy: -71.935
bonds (distance) P-C4' energy: -58.904
flat angles C4'-P-C4' energy: -72.323
flat angles P-C4'-P energy: -54.283
tors. eta vs tors. theta energy: -105.416
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -1139.166809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.166809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.700357 (E_RNA)
where:
Base-Base interactions energy: -790.592
where: short stacking energy: -351.476
Base-Backbone interact. energy: -1.153
local terms energy: -347.955688
where:
bonds (distance) C4'-P energy: -66.258
bonds (distance) P-C4' energy: -64.123
flat angles C4'-P-C4' energy: -78.145
flat angles P-C4'-P energy: -40.541
tors. eta vs tors. theta energy: -98.888
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -1106.799850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.799850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.016953 (E_RNA)
where:
Base-Base interactions energy: -750.797
where: short stacking energy: -319.297
Base-Backbone interact. energy: -0.513
local terms energy: -355.707146
where:
bonds (distance) C4'-P energy: -64.827
bonds (distance) P-C4' energy: -60.153
flat angles C4'-P-C4' energy: -76.267
flat angles P-C4'-P energy: -59.052
tors. eta vs tors. theta energy: -95.408
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -1043.389989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.389989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.915651 (E_RNA)
where:
Base-Base interactions energy: -740.478
where: short stacking energy: -314.027
Base-Backbone interact. energy: -0.773
local terms energy: -302.664322
where:
bonds (distance) C4'-P energy: -56.328
bonds (distance) P-C4' energy: -65.328
flat angles C4'-P-C4' energy: -62.714
flat angles P-C4'-P energy: -46.160
tors. eta vs tors. theta energy: -72.135
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -963.593808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.593808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.590592 (E_RNA)
where:
Base-Base interactions energy: -663.420
where: short stacking energy: -276.227
Base-Backbone interact. energy: 0.505
local terms energy: -301.674905
where:
bonds (distance) C4'-P energy: -59.719
bonds (distance) P-C4' energy: -63.752
flat angles C4'-P-C4' energy: -63.948
flat angles P-C4'-P energy: -40.534
tors. eta vs tors. theta energy: -73.721
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -876.927857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.927857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.675550 (E_RNA)
where:
Base-Base interactions energy: -572.989
where: short stacking energy: -252.488
Base-Backbone interact. energy: -0.349
local terms energy: -304.338277
where:
bonds (distance) C4'-P energy: -59.318
bonds (distance) P-C4' energy: -57.390
flat angles C4'-P-C4' energy: -75.866
flat angles P-C4'-P energy: -46.016
tors. eta vs tors. theta energy: -65.749
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -829.059913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.059913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.633089 (E_RNA)
where:
Base-Base interactions energy: -572.088
where: short stacking energy: -249.965
Base-Backbone interact. energy: -1.251
local terms energy: -256.293299
where:
bonds (distance) C4'-P energy: -46.422
bonds (distance) P-C4' energy: -49.091
flat angles C4'-P-C4' energy: -63.207
flat angles P-C4'-P energy: -39.877
tors. eta vs tors. theta energy: -57.696
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -812.087844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.087844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.366237 (E_RNA)
where:
Base-Base interactions energy: -548.155
where: short stacking energy: -240.039
Base-Backbone interact. energy: -1.693
local terms energy: -262.518255
where:
bonds (distance) C4'-P energy: -64.281
bonds (distance) P-C4' energy: -51.524
flat angles C4'-P-C4' energy: -55.240
flat angles P-C4'-P energy: -37.624
tors. eta vs tors. theta energy: -53.849
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -802.042967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.042967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.484535 (E_RNA)
where:
Base-Base interactions energy: -545.571
where: short stacking energy: -236.358
Base-Backbone interact. energy: 0.173
local terms energy: -257.085801
where:
bonds (distance) C4'-P energy: -43.161
bonds (distance) P-C4' energy: -64.183
flat angles C4'-P-C4' energy: -63.516
flat angles P-C4'-P energy: -42.768
tors. eta vs tors. theta energy: -43.458
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -755.842179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.842179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.285028 (E_RNA)
where:
Base-Base interactions energy: -493.716
where: short stacking energy: -224.645
Base-Backbone interact. energy: 1.091
local terms energy: -264.659569
where:
bonds (distance) C4'-P energy: -60.416
bonds (distance) P-C4' energy: -55.937
flat angles C4'-P-C4' energy: -59.420
flat angles P-C4'-P energy: -33.595
tors. eta vs tors. theta energy: -55.291
Dist. restrs. and SS energy: 1.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -1226.217729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.217729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.407908 (E_RNA)
where:
Base-Base interactions energy: -873.233
where: short stacking energy: -351.880
Base-Backbone interact. energy: -0.698
local terms energy: -352.476749
where:
bonds (distance) C4'-P energy: -57.650
bonds (distance) P-C4' energy: -68.115
flat angles C4'-P-C4' energy: -81.905
flat angles P-C4'-P energy: -48.796
tors. eta vs tors. theta energy: -96.011
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -1156.446789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.446789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.711263 (E_RNA)
where:
Base-Base interactions energy: -789.098
where: short stacking energy: -352.837
Base-Backbone interact. energy: -1.452
local terms energy: -366.160480
where:
bonds (distance) C4'-P energy: -63.934
bonds (distance) P-C4' energy: -68.246
flat angles C4'-P-C4' energy: -75.580
flat angles P-C4'-P energy: -57.202
tors. eta vs tors. theta energy: -101.199
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -1104.932602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.932602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.268680 (E_RNA)
where:
Base-Base interactions energy: -760.752
where: short stacking energy: -334.654
Base-Backbone interact. energy: 0.397
local terms energy: -344.913086
where:
bonds (distance) C4'-P energy: -62.753
bonds (distance) P-C4' energy: -68.020
flat angles C4'-P-C4' energy: -70.215
flat angles P-C4'-P energy: -52.570
tors. eta vs tors. theta energy: -91.355
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -1037.476332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.476332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.302067 (E_RNA)
where:
Base-Base interactions energy: -721.808
where: short stacking energy: -306.255
Base-Backbone interact. energy: -0.272
local terms energy: -316.222504
where:
bonds (distance) C4'-P energy: -65.675
bonds (distance) P-C4' energy: -55.718
flat angles C4'-P-C4' energy: -70.896
flat angles P-C4'-P energy: -39.652
tors. eta vs tors. theta energy: -84.282
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -982.598699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.598699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.084422 (E_RNA)
where:
Base-Base interactions energy: -677.733
where: short stacking energy: -288.123
Base-Backbone interact. energy: 0.357
local terms energy: -305.708696
where:
bonds (distance) C4'-P energy: -59.506
bonds (distance) P-C4' energy: -56.953
flat angles C4'-P-C4' energy: -67.516
flat angles P-C4'-P energy: -49.909
tors. eta vs tors. theta energy: -71.825
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -843.983715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.983715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.041184 (E_RNA)
where:
Base-Base interactions energy: -558.970
where: short stacking energy: -256.681
Base-Backbone interact. energy: 1.052
local terms energy: -286.123765
where:
bonds (distance) C4'-P energy: -61.813
bonds (distance) P-C4' energy: -56.422
flat angles C4'-P-C4' energy: -54.465
flat angles P-C4'-P energy: -46.387
tors. eta vs tors. theta energy: -67.037
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -846.906029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.906029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.090356 (E_RNA)
where:
Base-Base interactions energy: -575.200
where: short stacking energy: -246.923
Base-Backbone interact. energy: 0.517
local terms energy: -273.407743
where:
bonds (distance) C4'-P energy: -64.673
bonds (distance) P-C4' energy: -58.466
flat angles C4'-P-C4' energy: -53.334
flat angles P-C4'-P energy: -42.474
tors. eta vs tors. theta energy: -54.460
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: 8, replica: 9
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -801.363404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.363404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.010765 (E_RNA)
where:
Base-Base interactions energy: -545.024
where: short stacking energy: -227.922
Base-Backbone interact. energy: -1.456
local terms energy: -255.530287
where:
bonds (distance) C4'-P energy: -56.862
bonds (distance) P-C4' energy: -45.647
flat angles C4'-P-C4' energy: -63.713
flat angles P-C4'-P energy: -38.259
tors. eta vs tors. theta energy: -51.050
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -811.560054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.560054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.761525 (E_RNA)
where:
Base-Base interactions energy: -557.002
where: short stacking energy: -245.936
Base-Backbone interact. energy: -1.296
local terms energy: -253.463082
where:
bonds (distance) C4'-P energy: -49.791
bonds (distance) P-C4' energy: -52.059
flat angles C4'-P-C4' energy: -59.049
flat angles P-C4'-P energy: -42.712
tors. eta vs tors. theta energy: -49.852
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -770.997980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.997980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.164950 (E_RNA)
where:
Base-Base interactions energy: -498.098
where: short stacking energy: -207.634
Base-Backbone interact. energy: -0.637
local terms energy: -274.348490
where:
bonds (distance) C4'-P energy: -55.609
bonds (distance) P-C4' energy: -64.496
flat angles C4'-P-C4' energy: -63.897
flat angles P-C4'-P energy: -38.705
tors. eta vs tors. theta energy: -51.642
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -1240.120920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.120920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.471288 (E_RNA)
where:
Base-Base interactions energy: -884.797
where: short stacking energy: -367.987
Base-Backbone interact. energy: -2.505
local terms energy: -353.169696
where:
bonds (distance) C4'-P energy: -65.224
bonds (distance) P-C4' energy: -57.931
flat angles C4'-P-C4' energy: -78.455
flat angles P-C4'-P energy: -50.147
tors. eta vs tors. theta energy: -101.413
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -1154.757180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.757180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.105736 (E_RNA)
where:
Base-Base interactions energy: -796.153
where: short stacking energy: -371.761
Base-Backbone interact. energy: -1.112
local terms energy: -357.840799
where:
bonds (distance) C4'-P energy: -65.700
bonds (distance) P-C4' energy: -62.182
flat angles C4'-P-C4' energy: -76.664
flat angles P-C4'-P energy: -42.493
tors. eta vs tors. theta energy: -110.802
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -1065.211211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.211211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.368525 (E_RNA)
where:
Base-Base interactions energy: -743.991
where: short stacking energy: -322.656
Base-Backbone interact. energy: -0.701
local terms energy: -321.676285
where:
bonds (distance) C4'-P energy: -61.200
bonds (distance) P-C4' energy: -62.806
flat angles C4'-P-C4' energy: -78.065
flat angles P-C4'-P energy: -39.241
tors. eta vs tors. theta energy: -80.365
Dist. restrs. and SS energy: 1.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -1065.974717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.974717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.533439 (E_RNA)
where:
Base-Base interactions energy: -722.550
where: short stacking energy: -320.982
Base-Backbone interact. energy: -0.373
local terms energy: -343.610096
where:
bonds (distance) C4'-P energy: -68.028
bonds (distance) P-C4' energy: -63.420
flat angles C4'-P-C4' energy: -65.381
flat angles P-C4'-P energy: -54.341
tors. eta vs tors. theta energy: -92.441
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -964.069603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.069603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.220868 (E_RNA)
where:
Base-Base interactions energy: -645.363
where: short stacking energy: -285.008
Base-Backbone interact. energy: -1.616
local terms energy: -317.540115
where:
bonds (distance) C4'-P energy: -50.052
bonds (distance) P-C4' energy: -67.060
flat angles C4'-P-C4' energy: -74.598
flat angles P-C4'-P energy: -48.132
tors. eta vs tors. theta energy: -77.698
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -853.908686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.908686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.743731 (E_RNA)
where:
Base-Base interactions energy: -563.043
where: short stacking energy: -260.216
Base-Backbone interact. energy: -0.189
local terms energy: -291.511792
where:
bonds (distance) C4'-P energy: -58.417
bonds (distance) P-C4' energy: -56.060
flat angles C4'-P-C4' energy: -69.711
flat angles P-C4'-P energy: -49.519
tors. eta vs tors. theta energy: -57.805
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -828.765416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.765416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.732160 (E_RNA)
where:
Base-Base interactions energy: -540.231
where: short stacking energy: -241.723
Base-Backbone interact. energy: 0.493
local terms energy: -289.994290
where:
bonds (distance) C4'-P energy: -61.355
bonds (distance) P-C4' energy: -62.128
flat angles C4'-P-C4' energy: -62.389
flat angles P-C4'-P energy: -49.253
tors. eta vs tors. theta energy: -54.869
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -799.300527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.300527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.633481 (E_RNA)
where:
Base-Base interactions energy: -547.832
where: short stacking energy: -241.849
Base-Backbone interact. energy: -0.135
local terms energy: -251.667028
where:
bonds (distance) C4'-P energy: -58.078
bonds (distance) P-C4' energy: -51.589
flat angles C4'-P-C4' energy: -52.609
flat angles P-C4'-P energy: -35.847
tors. eta vs tors. theta energy: -53.544
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -766.591589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.591589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.814059 (E_RNA)
where:
Base-Base interactions energy: -513.368
where: short stacking energy: -220.354
Base-Backbone interact. energy: -1.724
local terms energy: -252.722236
where:
bonds (distance) C4'-P energy: -52.129
bonds (distance) P-C4' energy: -50.001
flat angles C4'-P-C4' energy: -63.854
flat angles P-C4'-P energy: -38.429
tors. eta vs tors. theta energy: -48.309
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -773.421009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.421009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.881545 (E_RNA)
where:
Base-Base interactions energy: -515.311
where: short stacking energy: -214.290
Base-Backbone interact. energy: -1.530
local terms energy: -257.040473
where:
bonds (distance) C4'-P energy: -53.786
bonds (distance) P-C4' energy: -49.109
flat angles C4'-P-C4' energy: -58.932
flat angles P-C4'-P energy: -38.575
tors. eta vs tors. theta energy: -56.639
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -1244.856660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.856660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.027134 (E_RNA)
where:
Base-Base interactions energy: -877.200
where: short stacking energy: -365.553
Base-Backbone interact. energy: 0.548
local terms energy: -368.375498
where:
bonds (distance) C4'-P energy: -67.848
bonds (distance) P-C4' energy: -65.368
flat angles C4'-P-C4' energy: -81.839
flat angles P-C4'-P energy: -53.211
tors. eta vs tors. theta energy: -100.110
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -1163.477858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.477858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.045659 (E_RNA)
where:
Base-Base interactions energy: -787.368
where: short stacking energy: -356.015
Base-Backbone interact. energy: -0.551
local terms energy: -376.127570
where:
bonds (distance) C4'-P energy: -68.054
bonds (distance) P-C4' energy: -70.343
flat angles C4'-P-C4' energy: -76.860
flat angles P-C4'-P energy: -54.733
tors. eta vs tors. theta energy: -106.138
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -1067.023772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.023772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.449280 (E_RNA)
where:
Base-Base interactions energy: -737.078
where: short stacking energy: -303.754
Base-Backbone interact. energy: 1.772
local terms energy: -332.142876
where:
bonds (distance) C4'-P energy: -65.573
bonds (distance) P-C4' energy: -69.758
flat angles C4'-P-C4' energy: -65.043
flat angles P-C4'-P energy: -48.884
tors. eta vs tors. theta energy: -82.884
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -1097.223853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.223853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.523502 (E_RNA)
where:
Base-Base interactions energy: -760.617
where: short stacking energy: -328.280
Base-Backbone interact. energy: -0.516
local terms energy: -336.390523
where:
bonds (distance) C4'-P energy: -54.254
bonds (distance) P-C4' energy: -61.953
flat angles C4'-P-C4' energy: -81.387
flat angles P-C4'-P energy: -44.337
tors. eta vs tors. theta energy: -94.459
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -1007.179591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.179591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.728001 (E_RNA)
where:
Base-Base interactions energy: -697.336
where: short stacking energy: -310.000
Base-Backbone interact. energy: 3.073
local terms energy: -314.465323
where:
bonds (distance) C4'-P energy: -64.415
bonds (distance) P-C4' energy: -60.328
flat angles C4'-P-C4' energy: -74.128
flat angles P-C4'-P energy: -36.658
tors. eta vs tors. theta energy: -78.936
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: 6, replica: 7
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -863.746087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.746087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.135109 (E_RNA)
where:
Base-Base interactions energy: -587.472
where: short stacking energy: -280.996
Base-Backbone interact. energy: -0.823
local terms energy: -275.840658
where:
bonds (distance) C4'-P energy: -41.026
bonds (distance) P-C4' energy: -58.281
flat angles C4'-P-C4' energy: -69.760
flat angles P-C4'-P energy: -37.564
tors. eta vs tors. theta energy: -69.210
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -825.049333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.049333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.597589 (E_RNA)
where:
Base-Base interactions energy: -560.865
where: short stacking energy: -224.897
Base-Backbone interact. energy: -0.123
local terms energy: -264.609243
where:
bonds (distance) C4'-P energy: -52.189
bonds (distance) P-C4' energy: -56.795
flat angles C4'-P-C4' energy: -59.010
flat angles P-C4'-P energy: -47.750
tors. eta vs tors. theta energy: -48.865
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -807.239820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.239820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.810021 (E_RNA)
where:
Base-Base interactions energy: -536.028
where: short stacking energy: -237.612
Base-Backbone interact. energy: -0.582
local terms energy: -271.200969
where:
bonds (distance) C4'-P energy: -57.759
bonds (distance) P-C4' energy: -61.381
flat angles C4'-P-C4' energy: -56.798
flat angles P-C4'-P energy: -39.858
tors. eta vs tors. theta energy: -55.405
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -763.917952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.917952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.241592 (E_RNA)
where:
Base-Base interactions energy: -507.426
where: short stacking energy: -207.661
Base-Backbone interact. energy: -1.925
local terms energy: -255.430561
where:
bonds (distance) C4'-P energy: -57.995
bonds (distance) P-C4' energy: -49.744
flat angles C4'-P-C4' energy: -58.814
flat angles P-C4'-P energy: -44.203
tors. eta vs tors. theta energy: -44.674
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -772.468203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.468203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.645552 (E_RNA)
where:
Base-Base interactions energy: -517.216
where: short stacking energy: -222.644
Base-Backbone interact. energy: -0.748
local terms energy: -255.681899
where:
bonds (distance) C4'-P energy: -44.266
bonds (distance) P-C4' energy: -58.343
flat angles C4'-P-C4' energy: -49.898
flat angles P-C4'-P energy: -50.810
tors. eta vs tors. theta energy: -52.364
Dist. restrs. and SS energy: 1.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -1238.493027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.493027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.699470 (E_RNA)
where:
Base-Base interactions energy: -875.027
where: short stacking energy: -353.719
Base-Backbone interact. energy: -0.458
local terms energy: -363.214137
where:
bonds (distance) C4'-P energy: -66.552
bonds (distance) P-C4' energy: -66.391
flat angles C4'-P-C4' energy: -73.682
flat angles P-C4'-P energy: -52.692
tors. eta vs tors. theta energy: -103.896
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -1162.161585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.161585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.511548 (E_RNA)
where:
Base-Base interactions energy: -804.325
where: short stacking energy: -351.742
Base-Backbone interact. energy: -1.663
local terms energy: -356.523360
where:
bonds (distance) C4'-P energy: -67.124
bonds (distance) P-C4' energy: -66.239
flat angles C4'-P-C4' energy: -66.942
flat angles P-C4'-P energy: -51.811
tors. eta vs tors. theta energy: -104.407
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -1105.041952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.041952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.515197 (E_RNA)
where:
Base-Base interactions energy: -758.309
where: short stacking energy: -308.025
Base-Backbone interact. energy: 0.173
local terms energy: -347.378644
where:
bonds (distance) C4'-P energy: -65.571
bonds (distance) P-C4' energy: -61.376
flat angles C4'-P-C4' energy: -80.635
flat angles P-C4'-P energy: -50.524
tors. eta vs tors. theta energy: -89.274
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -1041.071882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.071882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.589061 (E_RNA)
where:
Base-Base interactions energy: -726.400
where: short stacking energy: -284.719
Base-Backbone interact. energy: -0.100
local terms energy: -315.088364
where:
bonds (distance) C4'-P energy: -64.961
bonds (distance) P-C4' energy: -68.322
flat angles C4'-P-C4' energy: -58.798
flat angles P-C4'-P energy: -37.953
tors. eta vs tors. theta energy: -85.055
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -974.836750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.836750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.039039 (E_RNA)
where:
Base-Base interactions energy: -675.903
where: short stacking energy: -281.518
Base-Backbone interact. energy: 5.480
local terms energy: -304.617006
where:
bonds (distance) C4'-P energy: -62.231
bonds (distance) P-C4' energy: -66.634
flat angles C4'-P-C4' energy: -65.596
flat angles P-C4'-P energy: -37.264
tors. eta vs tors. theta energy: -72.892
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -853.628894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.628894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.375097 (E_RNA)
where:
Base-Base interactions energy: -564.424
where: short stacking energy: -246.971
Base-Backbone interact. energy: -1.455
local terms energy: -288.495774
where:
bonds (distance) C4'-P energy: -65.928
bonds (distance) P-C4' energy: -54.520
flat angles C4'-P-C4' energy: -68.201
flat angles P-C4'-P energy: -37.726
tors. eta vs tors. theta energy: -62.121
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -809.696475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.696475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.162387 (E_RNA)
where:
Base-Base interactions energy: -541.689
where: short stacking energy: -239.154
Base-Backbone interact. energy: -0.378
local terms energy: -269.095012
where:
bonds (distance) C4'-P energy: -59.766
bonds (distance) P-C4' energy: -55.241
flat angles C4'-P-C4' energy: -63.038
flat angles P-C4'-P energy: -36.687
tors. eta vs tors. theta energy: -54.362
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: 8, replica: 6
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -814.927770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.927770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.521025 (E_RNA)
where:
Base-Base interactions energy: -542.802
where: short stacking energy: -237.694
Base-Backbone interact. energy: -1.543
local terms energy: -271.176349
where:
bonds (distance) C4'-P energy: -57.272
bonds (distance) P-C4' energy: -67.627
flat angles C4'-P-C4' energy: -49.208
flat angles P-C4'-P energy: -45.664
tors. eta vs tors. theta energy: -51.405
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -777.165826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.165826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.624620 (E_RNA)
where:
Base-Base interactions energy: -531.799
where: short stacking energy: -220.992
Base-Backbone interact. energy: -1.386
local terms energy: -244.440019
where:
bonds (distance) C4'-P energy: -44.305
bonds (distance) P-C4' energy: -50.246
flat angles C4'-P-C4' energy: -58.113
flat angles P-C4'-P energy: -43.837
tors. eta vs tors. theta energy: -47.940
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -755.325703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.325703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.950268 (E_RNA)
where:
Base-Base interactions energy: -497.326
where: short stacking energy: -206.610
Base-Backbone interact. energy: -2.144
local terms energy: -256.480293
where:
bonds (distance) C4'-P energy: -59.255
bonds (distance) P-C4' energy: -54.876
flat angles C4'-P-C4' energy: -59.570
flat angles P-C4'-P energy: -32.999
tors. eta vs tors. theta energy: -49.780
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -1243.933046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.933046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.253379 (E_RNA)
where:
Base-Base interactions energy: -866.545
where: short stacking energy: -355.689
Base-Backbone interact. energy: -2.408
local terms energy: -375.300440
where:
bonds (distance) C4'-P energy: -70.876
bonds (distance) P-C4' energy: -66.541
flat angles C4'-P-C4' energy: -73.854
flat angles P-C4'-P energy: -60.304
tors. eta vs tors. theta energy: -103.725
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -1157.081698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.081698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.495013 (E_RNA)
where:
Base-Base interactions energy: -790.362
where: short stacking energy: -354.843
Base-Backbone interact. energy: -2.858
local terms energy: -364.275245
where:
bonds (distance) C4'-P energy: -73.229
bonds (distance) P-C4' energy: -64.805
flat angles C4'-P-C4' energy: -68.566
flat angles P-C4'-P energy: -54.799
tors. eta vs tors. theta energy: -102.877
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -1121.195918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.195918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.756197 (E_RNA)
where:
Base-Base interactions energy: -782.861
where: short stacking energy: -337.632
Base-Backbone interact. energy: -0.474
local terms energy: -338.421854
where:
bonds (distance) C4'-P energy: -53.146
bonds (distance) P-C4' energy: -63.111
flat angles C4'-P-C4' energy: -76.639
flat angles P-C4'-P energy: -50.082
tors. eta vs tors. theta energy: -95.444
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -1054.981315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.981315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.494740 (E_RNA)
where:
Base-Base interactions energy: -732.133
where: short stacking energy: -297.178
Base-Backbone interact. energy: -1.082
local terms energy: -322.279582
where:
bonds (distance) C4'-P energy: -57.162
bonds (distance) P-C4' energy: -69.899
flat angles C4'-P-C4' energy: -76.354
flat angles P-C4'-P energy: -37.657
tors. eta vs tors. theta energy: -81.208
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -971.262005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.262005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.717795 (E_RNA)
where:
Base-Base interactions energy: -666.478
where: short stacking energy: -282.575
Base-Backbone interact. energy: -1.295
local terms energy: -303.944795
where:
bonds (distance) C4'-P energy: -61.215
bonds (distance) P-C4' energy: -52.027
flat angles C4'-P-C4' energy: -67.307
flat angles P-C4'-P energy: -42.610
tors. eta vs tors. theta energy: -80.786
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -868.537053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.537053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.636209 (E_RNA)
where:
Base-Base interactions energy: -593.317
where: short stacking energy: -253.324
Base-Backbone interact. energy: -0.589
local terms energy: -276.730421
where:
bonds (distance) C4'-P energy: -69.024
bonds (distance) P-C4' energy: -59.630
flat angles C4'-P-C4' energy: -58.351
flat angles P-C4'-P energy: -38.436
tors. eta vs tors. theta energy: -51.289
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: 7, replica: 9
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -828.965587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.965587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.495701 (E_RNA)
where:
Base-Base interactions energy: -546.574
where: short stacking energy: -237.371
Base-Backbone interact. energy: -0.545
local terms energy: -282.375814
where:
bonds (distance) C4'-P energy: -65.464
bonds (distance) P-C4' energy: -57.166
flat angles C4'-P-C4' energy: -65.310
flat angles P-C4'-P energy: -46.114
tors. eta vs tors. theta energy: -48.321
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -814.815152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.815152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.671065 (E_RNA)
where:
Base-Base interactions energy: -543.358
where: short stacking energy: -245.407
Base-Backbone interact. energy: -0.594
local terms energy: -271.719190
where:
bonds (distance) C4'-P energy: -54.390
bonds (distance) P-C4' energy: -60.815
flat angles C4'-P-C4' energy: -53.733
flat angles P-C4'-P energy: -36.000
tors. eta vs tors. theta energy: -66.781
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -820.432138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.432138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.245308 (E_RNA)
where:
Base-Base interactions energy: -535.880
where: short stacking energy: -223.222
Base-Backbone interact. energy: 1.211
local terms energy: -286.576338
where:
bonds (distance) C4'-P energy: -61.620
bonds (distance) P-C4' energy: -51.438
flat angles C4'-P-C4' energy: -62.735
flat angles P-C4'-P energy: -48.389
tors. eta vs tors. theta energy: -62.394
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -761.762261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.762261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.668796 (E_RNA)
where:
Base-Base interactions energy: -501.048
where: short stacking energy: -216.073
Base-Backbone interact. energy: 0.850
local terms energy: -262.471209
where:
bonds (distance) C4'-P energy: -50.549
bonds (distance) P-C4' energy: -62.698
flat angles C4'-P-C4' energy: -67.972
flat angles P-C4'-P energy: -34.618
tors. eta vs tors. theta energy: -46.634
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -1242.974674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.974674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.342479 (E_RNA)
where:
Base-Base interactions energy: -879.477
where: short stacking energy: -351.401
Base-Backbone interact. energy: -0.503
local terms energy: -363.362556
where:
bonds (distance) C4'-P energy: -69.457
bonds (distance) P-C4' energy: -65.601
flat angles C4'-P-C4' energy: -74.378
flat angles P-C4'-P energy: -51.602
tors. eta vs tors. theta energy: -102.325
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -1171.595366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.595366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.021748 (E_RNA)
where:
Base-Base interactions energy: -807.560
where: short stacking energy: -368.377
Base-Backbone interact. energy: -2.393
local terms energy: -362.069637
where:
bonds (distance) C4'-P energy: -54.445
bonds (distance) P-C4' energy: -68.394
flat angles C4'-P-C4' energy: -74.124
flat angles P-C4'-P energy: -58.742
tors. eta vs tors. theta energy: -106.364
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -1126.352285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.352285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.814845 (E_RNA)
where:
Base-Base interactions energy: -775.173
where: short stacking energy: -330.484
Base-Backbone interact. energy: -0.761
local terms energy: -350.881684
where:
bonds (distance) C4'-P energy: -61.219
bonds (distance) P-C4' energy: -69.973
flat angles C4'-P-C4' energy: -79.281
flat angles P-C4'-P energy: -46.489
tors. eta vs tors. theta energy: -93.920
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -1084.405378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.405378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.274185 (E_RNA)
where:
Base-Base interactions energy: -759.209
where: short stacking energy: -295.296
Base-Backbone interact. energy: 2.594
local terms energy: -328.658698
where:
bonds (distance) C4'-P energy: -57.435
bonds (distance) P-C4' energy: -73.397
flat angles C4'-P-C4' energy: -69.477
flat angles P-C4'-P energy: -44.719
tors. eta vs tors. theta energy: -83.631
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -991.662588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.662588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.860953 (E_RNA)
where:
Base-Base interactions energy: -660.017
where: short stacking energy: -295.603
Base-Backbone interact. energy: -1.731
local terms energy: -330.112963
where:
bonds (distance) C4'-P energy: -58.052
bonds (distance) P-C4' energy: -68.782
flat angles C4'-P-C4' energy: -69.274
flat angles P-C4'-P energy: -49.998
tors. eta vs tors. theta energy: -84.007
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -883.021537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.021537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.474239 (E_RNA)
where:
Base-Base interactions energy: -580.038
where: short stacking energy: -253.066
Base-Backbone interact. energy: -0.592
local terms energy: -302.844434
where:
bonds (distance) C4'-P energy: -57.881
bonds (distance) P-C4' energy: -56.152
flat angles C4'-P-C4' energy: -81.040
flat angles P-C4'-P energy: -46.108
tors. eta vs tors. theta energy: -61.665
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -818.567550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.567550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.269995 (E_RNA)
where:
Base-Base interactions energy: -544.085
where: short stacking energy: -240.137
Base-Backbone interact. energy: -1.246
local terms energy: -273.938955
where:
bonds (distance) C4'-P energy: -58.011
bonds (distance) P-C4' energy: -70.198
flat angles C4'-P-C4' energy: -61.705
flat angles P-C4'-P energy: -32.053
tors. eta vs tors. theta energy: -51.972
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -795.023417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.023417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.922660 (E_RNA)
where:
Base-Base interactions energy: -546.224
where: short stacking energy: -232.369
Base-Backbone interact. energy: -1.493
local terms energy: -248.205644
where:
bonds (distance) C4'-P energy: -44.486
bonds (distance) P-C4' energy: -46.373
flat angles C4'-P-C4' energy: -62.081
flat angles P-C4'-P energy: -47.281
tors. eta vs tors. theta energy: -47.985
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -807.116898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.116898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.755983 (E_RNA)
where:
Base-Base interactions energy: -528.440
where: short stacking energy: -230.077
Base-Backbone interact. energy: 0.814
local terms energy: -280.130072
where:
bonds (distance) C4'-P energy: -46.810
bonds (distance) P-C4' energy: -59.820
flat angles C4'-P-C4' energy: -68.317
flat angles P-C4'-P energy: -47.066
tors. eta vs tors. theta energy: -58.116
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -786.895336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.895336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.945168 (E_RNA)
where:
Base-Base interactions energy: -526.466
where: short stacking energy: -221.436
Base-Backbone interact. energy: -2.450
local terms energy: -259.029534
where:
bonds (distance) C4'-P energy: -60.291
bonds (distance) P-C4' energy: -51.652
flat angles C4'-P-C4' energy: -59.746
flat angles P-C4'-P energy: -38.245
tors. eta vs tors. theta energy: -49.095
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: 1, replica: 2
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -1239.068187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.068187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.287572 (E_RNA)
where:
Base-Base interactions energy: -860.808
where: short stacking energy: -338.640
Base-Backbone interact. energy: 0.441
local terms energy: -378.920716
where:
bonds (distance) C4'-P energy: -67.349
bonds (distance) P-C4' energy: -71.911
flat angles C4'-P-C4' energy: -79.637
flat angles P-C4'-P energy: -59.359
tors. eta vs tors. theta energy: -100.665
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -1173.328792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.328792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.615446 (E_RNA)
where:
Base-Base interactions energy: -810.779
where: short stacking energy: -374.477
Base-Backbone interact. energy: -0.275
local terms energy: -362.561127
where:
bonds (distance) C4'-P energy: -65.134
bonds (distance) P-C4' energy: -62.080
flat angles C4'-P-C4' energy: -78.476
flat angles P-C4'-P energy: -50.576
tors. eta vs tors. theta energy: -106.295
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -1116.842327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.842327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.967770 (E_RNA)
where:
Base-Base interactions energy: -775.606
where: short stacking energy: -336.571
Base-Backbone interact. energy: -1.703
local terms energy: -340.072654
where:
bonds (distance) C4'-P energy: -53.809
bonds (distance) P-C4' energy: -70.486
flat angles C4'-P-C4' energy: -69.093
flat angles P-C4'-P energy: -53.555
tors. eta vs tors. theta energy: -93.130
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -1083.690570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.690570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.989632 (E_RNA)
where:
Base-Base interactions energy: -758.100
where: short stacking energy: -312.708
Base-Backbone interact. energy: -0.748
local terms energy: -326.142413
where:
bonds (distance) C4'-P energy: -61.131
bonds (distance) P-C4' energy: -56.998
flat angles C4'-P-C4' energy: -74.713
flat angles P-C4'-P energy: -43.800
tors. eta vs tors. theta energy: -89.501
Dist. restrs. and SS energy: 1.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -1030.920301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.920301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.130642 (E_RNA)
where:
Base-Base interactions energy: -702.190
where: short stacking energy: -300.951
Base-Backbone interact. energy: -1.181
local terms energy: -327.759552
where:
bonds (distance) C4'-P energy: -59.901
bonds (distance) P-C4' energy: -63.083
flat angles C4'-P-C4' energy: -69.445
flat angles P-C4'-P energy: -50.266
tors. eta vs tors. theta energy: -85.064
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -852.840706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.840706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.382049 (E_RNA)
where:
Base-Base interactions energy: -572.673
where: short stacking energy: -235.537
Base-Backbone interact. energy: -2.069
local terms energy: -278.640198
where:
bonds (distance) C4'-P energy: -59.048
bonds (distance) P-C4' energy: -59.913
flat angles C4'-P-C4' energy: -69.121
flat angles P-C4'-P energy: -33.713
tors. eta vs tors. theta energy: -56.845
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -859.301581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.301581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.878180 (E_RNA)
where:
Base-Base interactions energy: -580.707
where: short stacking energy: -260.865
Base-Backbone interact. energy: -1.796
local terms energy: -277.374942
where:
bonds (distance) C4'-P energy: -55.176
bonds (distance) P-C4' energy: -54.010
flat angles C4'-P-C4' energy: -67.205
flat angles P-C4'-P energy: -37.536
tors. eta vs tors. theta energy: -63.447
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -810.829306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.829306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.407810 (E_RNA)
where:
Base-Base interactions energy: -563.878
where: short stacking energy: -232.897
Base-Backbone interact. energy: -1.204
local terms energy: -246.325350
where:
bonds (distance) C4'-P energy: -50.436
bonds (distance) P-C4' energy: -57.575
flat angles C4'-P-C4' energy: -52.010
flat angles P-C4'-P energy: -33.533
tors. eta vs tors. theta energy: -52.773
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -773.727986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.727986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.119326 (E_RNA)
where:
Base-Base interactions energy: -507.779
where: short stacking energy: -208.126
Base-Backbone interact. energy: -1.077
local terms energy: -265.263079
where:
bonds (distance) C4'-P energy: -59.042
bonds (distance) P-C4' energy: -69.564
flat angles C4'-P-C4' energy: -54.140
flat angles P-C4'-P energy: -31.895
tors. eta vs tors. theta energy: -50.622
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -784.982038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.982038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.910850 (E_RNA)
where:
Base-Base interactions energy: -538.712
where: short stacking energy: -224.956
Base-Backbone interact. energy: -2.231
local terms energy: -244.967794
where:
bonds (distance) C4'-P energy: -49.274
bonds (distance) P-C4' energy: -48.445
flat angles C4'-P-C4' energy: -64.781
flat angles P-C4'-P energy: -35.838
tors. eta vs tors. theta energy: -46.629
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -1220.292156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.292156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.494280 (E_RNA)
where:
Base-Base interactions energy: -862.778
where: short stacking energy: -344.937
Base-Backbone interact. energy: -1.494
local terms energy: -356.222166
where:
bonds (distance) C4'-P energy: -64.132
bonds (distance) P-C4' energy: -65.941
flat angles C4'-P-C4' energy: -73.177
flat angles P-C4'-P energy: -59.788
tors. eta vs tors. theta energy: -93.184
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -1146.088665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.088665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.536304 (E_RNA)
where:
Base-Base interactions energy: -776.277
where: short stacking energy: -350.691
Base-Backbone interact. energy: -1.281
local terms energy: -368.977780
where:
bonds (distance) C4'-P energy: -65.675
bonds (distance) P-C4' energy: -69.367
flat angles C4'-P-C4' energy: -79.236
flat angles P-C4'-P energy: -56.206
tors. eta vs tors. theta energy: -98.494
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -1115.806184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.806184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.351000 (E_RNA)
where:
Base-Base interactions energy: -795.383
where: short stacking energy: -330.962
Base-Backbone interact. energy: 3.392
local terms energy: -324.359571
where:
bonds (distance) C4'-P energy: -56.323
bonds (distance) P-C4' energy: -68.574
flat angles C4'-P-C4' energy: -70.700
flat angles P-C4'-P energy: -43.669
tors. eta vs tors. theta energy: -85.093
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -1070.346679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.346679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.898849 (E_RNA)
where:
Base-Base interactions energy: -735.060
where: short stacking energy: -301.204
Base-Backbone interact. energy: 3.447
local terms energy: -339.285676
where:
bonds (distance) C4'-P energy: -53.700
bonds (distance) P-C4' energy: -72.152
flat angles C4'-P-C4' energy: -73.160
flat angles P-C4'-P energy: -47.674
tors. eta vs tors. theta energy: -92.601
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -1017.093408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.093408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.603237 (E_RNA)
where:
Base-Base interactions energy: -684.637
where: short stacking energy: -301.204
Base-Backbone interact. energy: 0.081
local terms energy: -333.046357
where:
bonds (distance) C4'-P energy: -60.296
bonds (distance) P-C4' energy: -67.520
flat angles C4'-P-C4' energy: -69.820
flat angles P-C4'-P energy: -54.110
tors. eta vs tors. theta energy: -81.300
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -845.484833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.484833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.678077 (E_RNA)
where:
Base-Base interactions energy: -578.190
where: short stacking energy: -244.434
Base-Backbone interact. energy: -1.065
local terms energy: -266.422961
where:
bonds (distance) C4'-P energy: -50.608
bonds (distance) P-C4' energy: -56.921
flat angles C4'-P-C4' energy: -64.994
flat angles P-C4'-P energy: -32.137
tors. eta vs tors. theta energy: -61.763
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -859.165191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.165191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.594477 (E_RNA)
where:
Base-Base interactions energy: -564.495
where: short stacking energy: -236.650
Base-Backbone interact. energy: -0.108
local terms energy: -294.991584
where:
bonds (distance) C4'-P energy: -56.265
bonds (distance) P-C4' energy: -76.319
flat angles C4'-P-C4' energy: -69.101
flat angles P-C4'-P energy: -34.288
tors. eta vs tors. theta energy: -59.019
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -810.787416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.787416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.298195 (E_RNA)
where:
Base-Base interactions energy: -525.507
where: short stacking energy: -222.395
Base-Backbone interact. energy: -0.708
local terms energy: -285.083261
where:
bonds (distance) C4'-P energy: -59.307
bonds (distance) P-C4' energy: -57.852
flat angles C4'-P-C4' energy: -63.184
flat angles P-C4'-P energy: -50.959
tors. eta vs tors. theta energy: -53.782
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -835.073322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.073322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.919269 (E_RNA)
where:
Base-Base interactions energy: -561.782
where: short stacking energy: -243.893
Base-Backbone interact. energy: 0.926
local terms energy: -275.063405
where:
bonds (distance) C4'-P energy: -64.481
bonds (distance) P-C4' energy: -56.051
flat angles C4'-P-C4' energy: -68.628
flat angles P-C4'-P energy: -32.666
tors. eta vs tors. theta energy: -53.236
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -744.706350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.706350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.305849 (E_RNA)
where:
Base-Base interactions energy: -498.688
where: short stacking energy: -205.142
Base-Backbone interact. energy: 1.925
local terms energy: -248.542339
where:
bonds (distance) C4'-P energy: -59.091
bonds (distance) P-C4' energy: -61.486
flat angles C4'-P-C4' energy: -47.622
flat angles P-C4'-P energy: -41.497
tors. eta vs tors. theta energy: -38.846
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -1231.120664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.120664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.263832 (E_RNA)
where:
Base-Base interactions energy: -874.424
where: short stacking energy: -347.754
Base-Backbone interact. energy: 1.230
local terms energy: -358.069314
where:
bonds (distance) C4'-P energy: -69.838
bonds (distance) P-C4' energy: -64.150
flat angles C4'-P-C4' energy: -71.884
flat angles P-C4'-P energy: -51.466
tors. eta vs tors. theta energy: -100.731
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -1148.104877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.104877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.276922 (E_RNA)
where:
Base-Base interactions energy: -820.795
where: short stacking energy: -330.055
Base-Backbone interact. energy: -0.229
local terms energy: -327.253460
where:
bonds (distance) C4'-P energy: -58.213
bonds (distance) P-C4' energy: -74.665
flat angles C4'-P-C4' energy: -65.895
flat angles P-C4'-P energy: -46.136
tors. eta vs tors. theta energy: -82.344
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -1118.673856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.673856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.201674 (E_RNA)
where:
Base-Base interactions energy: -766.300
where: short stacking energy: -344.312
Base-Backbone interact. energy: -0.296
local terms energy: -352.605586
where:
bonds (distance) C4'-P energy: -67.706
bonds (distance) P-C4' energy: -69.057
flat angles C4'-P-C4' energy: -71.589
flat angles P-C4'-P energy: -51.450
tors. eta vs tors. theta energy: -92.804
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -1055.498750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.498750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.895669 (E_RNA)
where:
Base-Base interactions energy: -727.032
where: short stacking energy: -313.739
Base-Backbone interact. energy: 0.367
local terms energy: -329.230321
where:
bonds (distance) C4'-P energy: -64.427
bonds (distance) P-C4' energy: -60.706
flat angles C4'-P-C4' energy: -64.487
flat angles P-C4'-P energy: -48.823
tors. eta vs tors. theta energy: -90.789
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -1000.557322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.557322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.307229 (E_RNA)
where:
Base-Base interactions energy: -681.126
where: short stacking energy: -294.538
Base-Backbone interact. energy: -0.574
local terms energy: -319.607206
where:
bonds (distance) C4'-P energy: -61.467
bonds (distance) P-C4' energy: -53.024
flat angles C4'-P-C4' energy: -76.617
flat angles P-C4'-P energy: -45.722
tors. eta vs tors. theta energy: -82.778
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -891.714050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.714050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.815142 (E_RNA)
where:
Base-Base interactions energy: -615.304
where: short stacking energy: -260.300
Base-Backbone interact. energy: -0.873
local terms energy: -275.638579
where:
bonds (distance) C4'-P energy: -57.609
bonds (distance) P-C4' energy: -52.084
flat angles C4'-P-C4' energy: -70.971
flat angles P-C4'-P energy: -33.094
tors. eta vs tors. theta energy: -61.881
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -876.236425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.236425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.647904 (E_RNA)
where:
Base-Base interactions energy: -595.577
where: short stacking energy: -265.280
Base-Backbone interact. energy: -0.844
local terms energy: -280.226910
where:
bonds (distance) C4'-P energy: -58.050
bonds (distance) P-C4' energy: -44.987
flat angles C4'-P-C4' energy: -66.917
flat angles P-C4'-P energy: -41.674
tors. eta vs tors. theta energy: -68.599
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -800.253612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.253612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.716501 (E_RNA)
where:
Base-Base interactions energy: -529.214
where: short stacking energy: -236.244
Base-Backbone interact. energy: -1.765
local terms energy: -269.737770
where:
bonds (distance) C4'-P energy: -56.272
bonds (distance) P-C4' energy: -50.433
flat angles C4'-P-C4' energy: -68.259
flat angles P-C4'-P energy: -48.736
tors. eta vs tors. theta energy: -46.038
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -786.463357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.463357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.963423 (E_RNA)
where:
Base-Base interactions energy: -551.784
where: short stacking energy: -235.072
Base-Backbone interact. energy: -1.019
local terms energy: -236.274213
where:
bonds (distance) C4'-P energy: -43.507
bonds (distance) P-C4' energy: -50.213
flat angles C4'-P-C4' energy: -60.106
flat angles P-C4'-P energy: -25.335
tors. eta vs tors. theta energy: -57.112
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.114 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -748.788911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.788911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.373092 (E_RNA)
where:
Base-Base interactions energy: -513.582
where: short stacking energy: -220.499
Base-Backbone interact. energy: -0.576
local terms energy: -235.215708
where:
bonds (distance) C4'-P energy: -48.365
bonds (distance) P-C4' energy: -48.399
flat angles C4'-P-C4' energy: -58.133
flat angles P-C4'-P energy: -31.485
tors. eta vs tors. theta energy: -48.834
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -1245.367105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.367105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.871381 (E_RNA)
where:
Base-Base interactions energy: -877.886
where: short stacking energy: -358.598
Base-Backbone interact. energy: 2.474
local terms energy: -370.459854
where:
bonds (distance) C4'-P energy: -61.767
bonds (distance) P-C4' energy: -59.489
flat angles C4'-P-C4' energy: -79.647
flat angles P-C4'-P energy: -61.328
tors. eta vs tors. theta energy: -108.229
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -1168.664583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.664583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.039555 (E_RNA)
where:
Base-Base interactions energy: -830.492
where: short stacking energy: -325.037
Base-Backbone interact. energy: -2.414
local terms energy: -336.133243
where:
bonds (distance) C4'-P energy: -64.429
bonds (distance) P-C4' energy: -62.350
flat angles C4'-P-C4' energy: -68.305
flat angles P-C4'-P energy: -51.805
tors. eta vs tors. theta energy: -89.244
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -1108.746174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.746174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.339353 (E_RNA)
where:
Base-Base interactions energy: -748.324
where: short stacking energy: -331.140
Base-Backbone interact. energy: -2.001
local terms energy: -359.014961
where:
bonds (distance) C4'-P energy: -63.354
bonds (distance) P-C4' energy: -75.142
flat angles C4'-P-C4' energy: -74.054
flat angles P-C4'-P energy: -59.681
tors. eta vs tors. theta energy: -86.784
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -1030.596611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.596611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.829702 (E_RNA)
where:
Base-Base interactions energy: -712.505
where: short stacking energy: -303.018
Base-Backbone interact. energy: -0.919
local terms energy: -317.405597
where:
bonds (distance) C4'-P energy: -53.705
bonds (distance) P-C4' energy: -60.223
flat angles C4'-P-C4' energy: -70.030
flat angles P-C4'-P energy: -42.188
tors. eta vs tors. theta energy: -91.260
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -1002.923999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.923999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.531691 (E_RNA)
where:
Base-Base interactions energy: -686.254
where: short stacking energy: -292.950
Base-Backbone interact. energy: -0.765
local terms energy: -318.551708
where:
bonds (distance) C4'-P energy: -63.798
bonds (distance) P-C4' energy: -62.793
flat angles C4'-P-C4' energy: -70.068
flat angles P-C4'-P energy: -46.730
tors. eta vs tors. theta energy: -75.163
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -870.939479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.939479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.981875 (E_RNA)
where:
Base-Base interactions energy: -581.685
where: short stacking energy: -272.549
Base-Backbone interact. energy: -0.499
local terms energy: -289.798667
where:
bonds (distance) C4'-P energy: -58.704
bonds (distance) P-C4' energy: -63.914
flat angles C4'-P-C4' energy: -58.317
flat angles P-C4'-P energy: -41.387
tors. eta vs tors. theta energy: -67.476
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -871.211053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.211053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.192569 (E_RNA)
where:
Base-Base interactions energy: -587.803
where: short stacking energy: -259.711
Base-Backbone interact. energy: -0.392
local terms energy: -283.997174
where:
bonds (distance) C4'-P energy: -50.124
bonds (distance) P-C4' energy: -57.490
flat angles C4'-P-C4' energy: -70.378
flat angles P-C4'-P energy: -40.910
tors. eta vs tors. theta energy: -65.096
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -790.679686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.679686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.584020 (E_RNA)
where:
Base-Base interactions energy: -538.336
where: short stacking energy: -235.392
Base-Backbone interact. energy: 1.047
local terms energy: -254.295108
where:
bonds (distance) C4'-P energy: -50.648
bonds (distance) P-C4' energy: -61.442
flat angles C4'-P-C4' energy: -57.491
flat angles P-C4'-P energy: -34.310
tors. eta vs tors. theta energy: -50.405
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -767.312476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.312476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.091718 (E_RNA)
where:
Base-Base interactions energy: -514.320
where: short stacking energy: -220.183
Base-Backbone interact. energy: -0.702
local terms energy: -253.068986
where:
bonds (distance) C4'-P energy: -57.119
bonds (distance) P-C4' energy: -57.309
flat angles C4'-P-C4' energy: -58.520
flat angles P-C4'-P energy: -39.061
tors. eta vs tors. theta energy: -41.060
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: 10, replica: 3
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -806.823015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.823015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.193635 (E_RNA)
where:
Base-Base interactions energy: -549.420
where: short stacking energy: -247.431
Base-Backbone interact. energy: -0.673
local terms energy: -257.100585
where:
bonds (distance) C4'-P energy: -46.287
bonds (distance) P-C4' energy: -51.049
flat angles C4'-P-C4' energy: -63.376
flat angles P-C4'-P energy: -35.030
tors. eta vs tors. theta energy: -61.358
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -1245.816855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.816855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.187509 (E_RNA)
where:
Base-Base interactions energy: -865.685
where: short stacking energy: -350.125
Base-Backbone interact. energy: -3.180
local terms energy: -377.321990
where:
bonds (distance) C4'-P energy: -66.218
bonds (distance) P-C4' energy: -69.414
flat angles C4'-P-C4' energy: -76.853
flat angles P-C4'-P energy: -59.677
tors. eta vs tors. theta energy: -105.159
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -1159.421662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.421662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.525336 (E_RNA)
where:
Base-Base interactions energy: -813.240
where: short stacking energy: -331.205
Base-Backbone interact. energy: 0.352
local terms energy: -346.637334
where:
bonds (distance) C4'-P energy: -65.624
bonds (distance) P-C4' energy: -65.459
flat angles C4'-P-C4' energy: -70.523
flat angles P-C4'-P energy: -52.513
tors. eta vs tors. theta energy: -92.519
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -1103.429748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.429748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.578430 (E_RNA)
where:
Base-Base interactions energy: -759.551
where: short stacking energy: -329.564
Base-Backbone interact. energy: -1.133
local terms energy: -342.894114
where:
bonds (distance) C4'-P energy: -63.352
bonds (distance) P-C4' energy: -68.146
flat angles C4'-P-C4' energy: -70.829
flat angles P-C4'-P energy: -47.091
tors. eta vs tors. theta energy: -93.475
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -979.054454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.054454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.564437 (E_RNA)
where:
Base-Base interactions energy: -649.828
where: short stacking energy: -276.861
Base-Backbone interact. energy: -2.516
local terms energy: -327.220199
where:
bonds (distance) C4'-P energy: -67.250
bonds (distance) P-C4' energy: -70.935
flat angles C4'-P-C4' energy: -70.087
flat angles P-C4'-P energy: -47.077
tors. eta vs tors. theta energy: -71.872
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -1003.387820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.387820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.860197 (E_RNA)
where:
Base-Base interactions energy: -694.917
where: short stacking energy: -308.708
Base-Backbone interact. energy: 1.135
local terms energy: -310.079148
where:
bonds (distance) C4'-P energy: -51.654
bonds (distance) P-C4' energy: -47.515
flat angles C4'-P-C4' energy: -68.988
flat angles P-C4'-P energy: -50.626
tors. eta vs tors. theta energy: -91.296
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -857.463758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.463758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.542751 (E_RNA)
where:
Base-Base interactions energy: -568.111
where: short stacking energy: -250.133
Base-Backbone interact. energy: -0.308
local terms energy: -290.363556
where:
bonds (distance) C4'-P energy: -64.548
bonds (distance) P-C4' energy: -65.566
flat angles C4'-P-C4' energy: -58.712
flat angles P-C4'-P energy: -42.156
tors. eta vs tors. theta energy: -59.382
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -833.452371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.452371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.931316 (E_RNA)
where:
Base-Base interactions energy: -562.520
where: short stacking energy: -236.877
Base-Backbone interact. energy: 0.622
local terms energy: -277.033292
where:
bonds (distance) C4'-P energy: -65.761
bonds (distance) P-C4' energy: -64.696
flat angles C4'-P-C4' energy: -63.041
flat angles P-C4'-P energy: -31.914
tors. eta vs tors. theta energy: -51.622
Dist. restrs. and SS energy: 5.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -807.984465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.984465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.636343 (E_RNA)
where:
Base-Base interactions energy: -525.941
where: short stacking energy: -239.668
Base-Backbone interact. energy: 1.267
local terms energy: -283.962745
where:
bonds (distance) C4'-P energy: -54.881
bonds (distance) P-C4' energy: -53.214
flat angles C4'-P-C4' energy: -70.850
flat angles P-C4'-P energy: -44.979
tors. eta vs tors. theta energy: -60.039
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -784.428452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.428452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.063960 (E_RNA)
where:
Base-Base interactions energy: -523.190
where: short stacking energy: -223.812
Base-Backbone interact. energy: 0.826
local terms energy: -262.699220
where:
bonds (distance) C4'-P energy: -60.326
bonds (distance) P-C4' energy: -56.098
flat angles C4'-P-C4' energy: -59.968
flat angles P-C4'-P energy: -40.679
tors. eta vs tors. theta energy: -45.628
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -762.967281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.967281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.256874 (E_RNA)
where:
Base-Base interactions energy: -532.565
where: short stacking energy: -218.673
Base-Backbone interact. energy: -1.039
local terms energy: -231.652592
where:
bonds (distance) C4'-P energy: -62.246
bonds (distance) P-C4' energy: -38.016
flat angles C4'-P-C4' energy: -55.455
flat angles P-C4'-P energy: -29.131
tors. eta vs tors. theta energy: -46.805
Dist. restrs. and SS energy: 2.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -1230.061635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.061635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.271319 (E_RNA)
where:
Base-Base interactions energy: -872.928
where: short stacking energy: -353.448
Base-Backbone interact. energy: -0.370
local terms energy: -356.973453
where:
bonds (distance) C4'-P energy: -60.897
bonds (distance) P-C4' energy: -60.149
flat angles C4'-P-C4' energy: -78.691
flat angles P-C4'-P energy: -53.004
tors. eta vs tors. theta energy: -104.232
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -1151.977413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.977413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.324642 (E_RNA)
where:
Base-Base interactions energy: -809.285
where: short stacking energy: -330.047
Base-Backbone interact. energy: -1.482
local terms energy: -341.635238
where:
bonds (distance) C4'-P energy: -64.511
bonds (distance) P-C4' energy: -67.208
flat angles C4'-P-C4' energy: -72.898
flat angles P-C4'-P energy: -52.337
tors. eta vs tors. theta energy: -84.681
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -1133.635822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.635822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.871952 (E_RNA)
where:
Base-Base interactions energy: -780.335
where: short stacking energy: -336.684
Base-Backbone interact. energy: -1.142
local terms energy: -352.395491
where:
bonds (distance) C4'-P energy: -62.579
bonds (distance) P-C4' energy: -67.491
flat angles C4'-P-C4' energy: -79.817
flat angles P-C4'-P energy: -47.077
tors. eta vs tors. theta energy: -95.431
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -1015.007352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.007352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.412119 (E_RNA)
where:
Base-Base interactions energy: -691.076
where: short stacking energy: -295.563
Base-Backbone interact. energy: -0.246
local terms energy: -324.090470
where:
bonds (distance) C4'-P energy: -57.347
bonds (distance) P-C4' energy: -66.658
flat angles C4'-P-C4' energy: -74.682
flat angles P-C4'-P energy: -42.712
tors. eta vs tors. theta energy: -82.692
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -1002.424629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.424629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.769845 (E_RNA)
where:
Base-Base interactions energy: -684.010
where: short stacking energy: -287.017
Base-Backbone interact. energy: 1.007
local terms energy: -319.766489
where:
bonds (distance) C4'-P energy: -56.689
bonds (distance) P-C4' energy: -65.841
flat angles C4'-P-C4' energy: -73.816
flat angles P-C4'-P energy: -44.027
tors. eta vs tors. theta energy: -79.393
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -890.539928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.539928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.810234 (E_RNA)
where:
Base-Base interactions energy: -590.585
where: short stacking energy: -260.298
Base-Backbone interact. energy: 0.091
local terms energy: -301.147397
where:
bonds (distance) C4'-P energy: -62.721
bonds (distance) P-C4' energy: -49.801
flat angles C4'-P-C4' energy: -68.643
flat angles P-C4'-P energy: -51.816
tors. eta vs tors. theta energy: -68.167
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -849.085541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.085541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.694756 (E_RNA)
where:
Base-Base interactions energy: -560.987
where: short stacking energy: -233.316
Base-Backbone interact. energy: 1.085
local terms energy: -289.792924
where:
bonds (distance) C4'-P energy: -54.088
bonds (distance) P-C4' energy: -58.767
flat angles C4'-P-C4' energy: -64.256
flat angles P-C4'-P energy: -46.143
tors. eta vs tors. theta energy: -66.539
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -805.217527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.217527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.108493 (E_RNA)
where:
Base-Base interactions energy: -535.202
where: short stacking energy: -217.815
Base-Backbone interact. energy: 0.107
local terms energy: -272.013015
where:
bonds (distance) C4'-P energy: -60.894
bonds (distance) P-C4' energy: -58.917
flat angles C4'-P-C4' energy: -62.540
flat angles P-C4'-P energy: -44.163
tors. eta vs tors. theta energy: -45.500
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: 9, replica: 10
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -816.328116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.328116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.525162 (E_RNA)
where:
Base-Base interactions energy: -546.826
where: short stacking energy: -243.924
Base-Backbone interact. energy: 0.248
local terms energy: -270.947655
where:
bonds (distance) C4'-P energy: -51.250
bonds (distance) P-C4' energy: -59.438
flat angles C4'-P-C4' energy: -57.882
flat angles P-C4'-P energy: -38.353
tors. eta vs tors. theta energy: -64.025
Dist. restrs. and SS energy: 1.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -769.185836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.185836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.191407 (E_RNA)
where:
Base-Base interactions energy: -510.822
where: short stacking energy: -221.986
Base-Backbone interact. energy: -0.098
local terms energy: -259.899783
where:
bonds (distance) C4'-P energy: -58.423
bonds (distance) P-C4' energy: -54.287
flat angles C4'-P-C4' energy: -57.955
flat angles P-C4'-P energy: -38.287
tors. eta vs tors. theta energy: -50.949
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -1228.152929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.152929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.633825 (E_RNA)
where:
Base-Base interactions energy: -862.676
where: short stacking energy: -349.170
Base-Backbone interact. energy: 0.516
local terms energy: -366.474039
where:
bonds (distance) C4'-P energy: -63.165
bonds (distance) P-C4' energy: -68.350
flat angles C4'-P-C4' energy: -77.614
flat angles P-C4'-P energy: -55.155
tors. eta vs tors. theta energy: -102.190
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -1161.463886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.463886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.632342 (E_RNA)
where:
Base-Base interactions energy: -800.157
where: short stacking energy: -346.589
Base-Backbone interact. energy: -0.479
local terms energy: -360.996479
where:
bonds (distance) C4'-P energy: -58.616
bonds (distance) P-C4' energy: -72.444
flat angles C4'-P-C4' energy: -81.146
flat angles P-C4'-P energy: -55.542
tors. eta vs tors. theta energy: -93.248
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -1126.489875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.489875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.986974 (E_RNA)
where:
Base-Base interactions energy: -772.674
where: short stacking energy: -316.443
Base-Backbone interact. energy: -0.860
local terms energy: -353.452431
where:
bonds (distance) C4'-P energy: -69.562
bonds (distance) P-C4' energy: -72.721
flat angles C4'-P-C4' energy: -74.912
flat angles P-C4'-P energy: -52.061
tors. eta vs tors. theta energy: -84.196
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -1011.227251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.227251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.568625 (E_RNA)
where:
Base-Base interactions energy: -665.542
where: short stacking energy: -292.167
Base-Backbone interact. energy: -1.708
local terms energy: -345.318962
where:
bonds (distance) C4'-P energy: -66.734
bonds (distance) P-C4' energy: -72.342
flat angles C4'-P-C4' energy: -72.167
flat angles P-C4'-P energy: -48.519
tors. eta vs tors. theta energy: -85.558
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -1006.852244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.852244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.409841 (E_RNA)
where:
Base-Base interactions energy: -687.387
where: short stacking energy: -303.367
Base-Backbone interact. energy: -0.768
local terms energy: -319.255185
where:
bonds (distance) C4'-P energy: -58.189
bonds (distance) P-C4' energy: -67.400
flat angles C4'-P-C4' energy: -68.738
flat angles P-C4'-P energy: -44.641
tors. eta vs tors. theta energy: -80.287
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -883.564421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.564421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.446521 (E_RNA)
where:
Base-Base interactions energy: -583.733
where: short stacking energy: -262.619
Base-Backbone interact. energy: -2.329
local terms energy: -298.384656
where:
bonds (distance) C4'-P energy: -54.922
bonds (distance) P-C4' energy: -67.823
flat angles C4'-P-C4' energy: -67.955
flat angles P-C4'-P energy: -41.447
tors. eta vs tors. theta energy: -66.238
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -839.370160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.370160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.021238 (E_RNA)
where:
Base-Base interactions energy: -569.995
where: short stacking energy: -250.127
Base-Backbone interact. energy: -0.012
local terms energy: -270.014304
where:
bonds (distance) C4'-P energy: -65.597
bonds (distance) P-C4' energy: -43.390
flat angles C4'-P-C4' energy: -67.116
flat angles P-C4'-P energy: -38.952
tors. eta vs tors. theta energy: -54.959
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -814.137640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.137640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.766363 (E_RNA)
where:
Base-Base interactions energy: -528.933
where: short stacking energy: -222.691
Base-Backbone interact. energy: 1.306
local terms energy: -287.139896
where:
bonds (distance) C4'-P energy: -65.297
bonds (distance) P-C4' energy: -58.918
flat angles C4'-P-C4' energy: -61.819
flat angles P-C4'-P energy: -37.395
tors. eta vs tors. theta energy: -63.711
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -798.759833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.759833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.344285 (E_RNA)
where:
Base-Base interactions energy: -517.518
where: short stacking energy: -212.722
Base-Backbone interact. energy: -0.305
local terms energy: -281.520685
where:
bonds (distance) C4'-P energy: -66.178
bonds (distance) P-C4' energy: -53.538
flat angles C4'-P-C4' energy: -60.436
flat angles P-C4'-P energy: -38.809
tors. eta vs tors. theta energy: -62.560
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -758.368357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.368357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.339739 (E_RNA)
where:
Base-Base interactions energy: -506.938
where: short stacking energy: -215.424
Base-Backbone interact. energy: 0.603
local terms energy: -253.004582
where:
bonds (distance) C4'-P energy: -54.171
bonds (distance) P-C4' energy: -60.853
flat angles C4'-P-C4' energy: -65.069
flat angles P-C4'-P energy: -26.939
tors. eta vs tors. theta energy: -45.972
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -1227.619900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.619900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.891875 (E_RNA)
where:
Base-Base interactions energy: -877.652
where: short stacking energy: -340.051
Base-Backbone interact. energy: -1.155
local terms energy: -349.084478
where:
bonds (distance) C4'-P energy: -55.673
bonds (distance) P-C4' energy: -66.493
flat angles C4'-P-C4' energy: -76.171
flat angles P-C4'-P energy: -51.321
tors. eta vs tors. theta energy: -99.427
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -1150.184926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.184926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.708132 (E_RNA)
where:
Base-Base interactions energy: -793.130
where: short stacking energy: -348.649
Base-Backbone interact. energy: -0.651
local terms energy: -356.926444
where:
bonds (distance) C4'-P energy: -71.605
bonds (distance) P-C4' energy: -56.587
flat angles C4'-P-C4' energy: -79.731
flat angles P-C4'-P energy: -46.473
tors. eta vs tors. theta energy: -102.531
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -1123.336683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.336683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.875834 (E_RNA)
where:
Base-Base interactions energy: -791.424
where: short stacking energy: -321.247
Base-Backbone interact. energy: -0.284
local terms energy: -332.167127
where:
bonds (distance) C4'-P energy: -60.392
bonds (distance) P-C4' energy: -66.934
flat angles C4'-P-C4' energy: -75.184
flat angles P-C4'-P energy: -48.331
tors. eta vs tors. theta energy: -81.326
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -1032.490131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.490131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.939779 (E_RNA)
where:
Base-Base interactions energy: -711.884
where: short stacking energy: -304.415
Base-Backbone interact. energy: 0.365
local terms energy: -321.421258
where:
bonds (distance) C4'-P energy: -60.550
bonds (distance) P-C4' energy: -61.583
flat angles C4'-P-C4' energy: -66.955
flat angles P-C4'-P energy: -50.652
tors. eta vs tors. theta energy: -81.681
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -992.619871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.619871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.930213 (E_RNA)
where:
Base-Base interactions energy: -655.519
where: short stacking energy: -263.107
Base-Backbone interact. energy: 0.763
local terms energy: -338.495659
where:
bonds (distance) C4'-P energy: -67.421
bonds (distance) P-C4' energy: -66.109
flat angles C4'-P-C4' energy: -79.445
flat angles P-C4'-P energy: -55.238
tors. eta vs tors. theta energy: -70.282
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -870.721069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.721069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.000004 (E_RNA)
where:
Base-Base interactions energy: -564.913
where: short stacking energy: -256.210
Base-Backbone interact. energy: -1.761
local terms energy: -304.325820
where:
bonds (distance) C4'-P energy: -62.049
bonds (distance) P-C4' energy: -61.105
flat angles C4'-P-C4' energy: -71.182
flat angles P-C4'-P energy: -42.535
tors. eta vs tors. theta energy: -67.455
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -833.541399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.541399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.752652 (E_RNA)
where:
Base-Base interactions energy: -555.954
where: short stacking energy: -246.794
Base-Backbone interact. energy: -0.920
local terms energy: -276.878099
where:
bonds (distance) C4'-P energy: -57.675
bonds (distance) P-C4' energy: -60.042
flat angles C4'-P-C4' energy: -66.057
flat angles P-C4'-P energy: -37.894
tors. eta vs tors. theta energy: -55.210
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -816.368253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.368253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.653284 (E_RNA)
where:
Base-Base interactions energy: -553.580
where: short stacking energy: -239.728
Base-Backbone interact. energy: -2.134
local terms energy: -260.939122
where:
bonds (distance) C4'-P energy: -43.251
bonds (distance) P-C4' energy: -60.148
flat angles C4'-P-C4' energy: -60.159
flat angles P-C4'-P energy: -41.607
tors. eta vs tors. theta energy: -55.774
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -780.948028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.948028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.787687 (E_RNA)
where:
Base-Base interactions energy: -513.754
where: short stacking energy: -223.315
Base-Backbone interact. energy: -0.154
local terms energy: -267.879255
where:
bonds (distance) C4'-P energy: -63.756
bonds (distance) P-C4' energy: -55.844
flat angles C4'-P-C4' energy: -54.142
flat angles P-C4'-P energy: -30.867
tors. eta vs tors. theta energy: -63.271
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -749.721874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.721874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.810285 (E_RNA)
where:
Base-Base interactions energy: -496.265
where: short stacking energy: -209.032
Base-Backbone interact. energy: 2.037
local terms energy: -256.581392
where:
bonds (distance) C4'-P energy: -56.234
bonds (distance) P-C4' energy: -65.355
flat angles C4'-P-C4' energy: -54.021
flat angles P-C4'-P energy: -36.148
tors. eta vs tors. theta energy: -44.823
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -1221.880263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.880263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.483668 (E_RNA)
where:
Base-Base interactions energy: -865.744
where: short stacking energy: -346.626
Base-Backbone interact. energy: -0.108
local terms energy: -356.632250
where:
bonds (distance) C4'-P energy: -79.980
bonds (distance) P-C4' energy: -61.278
flat angles C4'-P-C4' energy: -71.038
flat angles P-C4'-P energy: -54.749
tors. eta vs tors. theta energy: -89.587
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -1162.680185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.680185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.216281 (E_RNA)
where:
Base-Base interactions energy: -817.537
where: short stacking energy: -328.864
Base-Backbone interact. energy: -0.755
local terms energy: -344.924462
where:
bonds (distance) C4'-P energy: -58.898
bonds (distance) P-C4' energy: -70.904
flat angles C4'-P-C4' energy: -73.337
flat angles P-C4'-P energy: -56.374
tors. eta vs tors. theta energy: -85.411
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -1140.615630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.615630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.888712 (E_RNA)
where:
Base-Base interactions energy: -775.734
where: short stacking energy: -322.094
Base-Backbone interact. energy: -1.677
local terms energy: -363.477446
where:
bonds (distance) C4'-P energy: -69.597
bonds (distance) P-C4' energy: -65.824
flat angles C4'-P-C4' energy: -76.721
flat angles P-C4'-P energy: -52.920
tors. eta vs tors. theta energy: -98.416
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -1009.500300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.500300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.945501 (E_RNA)
where:
Base-Base interactions energy: -696.529
where: short stacking energy: -295.483
Base-Backbone interact. energy: 0.375
local terms energy: -313.791657
where:
bonds (distance) C4'-P energy: -52.458
bonds (distance) P-C4' energy: -55.560
flat angles C4'-P-C4' energy: -77.191
flat angles P-C4'-P energy: -50.156
tors. eta vs tors. theta energy: -78.427
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -994.491255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.491255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.279246 (E_RNA)
where:
Base-Base interactions energy: -685.436
where: short stacking energy: -287.790
Base-Backbone interact. energy: -1.079
local terms energy: -308.764450
where:
bonds (distance) C4'-P energy: -50.164
bonds (distance) P-C4' energy: -67.232
flat angles C4'-P-C4' energy: -64.921
flat angles P-C4'-P energy: -43.227
tors. eta vs tors. theta energy: -83.219
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -868.151376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.151376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.938192 (E_RNA)
where:
Base-Base interactions energy: -588.582
where: short stacking energy: -267.911
Base-Backbone interact. energy: -0.984
local terms energy: -279.371875
where:
bonds (distance) C4'-P energy: -42.073
bonds (distance) P-C4' energy: -61.792
flat angles C4'-P-C4' energy: -61.061
flat angles P-C4'-P energy: -40.598
tors. eta vs tors. theta energy: -73.848
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -813.640224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.640224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.870439 (E_RNA)
where:
Base-Base interactions energy: -528.338
where: short stacking energy: -226.520
Base-Backbone interact. energy: -1.079
local terms energy: -284.452767
where:
bonds (distance) C4'-P energy: -60.545
bonds (distance) P-C4' energy: -64.797
flat angles C4'-P-C4' energy: -65.450
flat angles P-C4'-P energy: -44.875
tors. eta vs tors. theta energy: -48.786
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -801.098902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.098902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.929389 (E_RNA)
where:
Base-Base interactions energy: -537.238
where: short stacking energy: -230.078
Base-Backbone interact. energy: 5.055
local terms energy: -269.746281
where:
bonds (distance) C4'-P energy: -62.550
bonds (distance) P-C4' energy: -52.282
flat angles C4'-P-C4' energy: -60.455
flat angles P-C4'-P energy: -35.848
tors. eta vs tors. theta energy: -58.611
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -783.255500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.255500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.730291 (E_RNA)
where:
Base-Base interactions energy: -520.597
where: short stacking energy: -226.684
Base-Backbone interact. energy: 1.706
local terms energy: -264.839716
where:
bonds (distance) C4'-P energy: -58.483
bonds (distance) P-C4' energy: -63.351
flat angles C4'-P-C4' energy: -57.018
flat angles P-C4'-P energy: -36.292
tors. eta vs tors. theta energy: -49.696
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -775.875379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.875379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.503636 (E_RNA)
where:
Base-Base interactions energy: -526.647
where: short stacking energy: -212.100
Base-Backbone interact. energy: -0.609
local terms energy: -249.246853
where:
bonds (distance) C4'-P energy: -59.675
bonds (distance) P-C4' energy: -48.559
flat angles C4'-P-C4' energy: -55.757
flat angles P-C4'-P energy: -45.680
tors. eta vs tors. theta energy: -39.575
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -1239.639287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.639287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.867991 (E_RNA)
where:
Base-Base interactions energy: -855.811
where: short stacking energy: -343.670
Base-Backbone interact. energy: -0.910
local terms energy: -383.146997
where:
bonds (distance) C4'-P energy: -72.478
bonds (distance) P-C4' energy: -76.327
flat angles C4'-P-C4' energy: -82.475
flat angles P-C4'-P energy: -56.417
tors. eta vs tors. theta energy: -95.451
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -1183.840771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.840771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.228944 (E_RNA)
where:
Base-Base interactions energy: -829.137
where: short stacking energy: -331.727
Base-Backbone interact. energy: 1.125
local terms energy: -356.217644
where:
bonds (distance) C4'-P energy: -67.775
bonds (distance) P-C4' energy: -67.543
flat angles C4'-P-C4' energy: -78.679
flat angles P-C4'-P energy: -51.706
tors. eta vs tors. theta energy: -90.515
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -1128.992108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.992108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.382938 (E_RNA)
where:
Base-Base interactions energy: -771.926
where: short stacking energy: -356.286
Base-Backbone interact. energy: -0.375
local terms energy: -357.081432
where:
bonds (distance) C4'-P energy: -55.741
bonds (distance) P-C4' energy: -66.166
flat angles C4'-P-C4' energy: -76.123
flat angles P-C4'-P energy: -61.343
tors. eta vs tors. theta energy: -97.709
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -1002.505748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.505748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.024025 (E_RNA)
where:
Base-Base interactions energy: -674.354
where: short stacking energy: -306.807
Base-Backbone interact. energy: -1.843
local terms energy: -326.827429
where:
bonds (distance) C4'-P energy: -62.219
bonds (distance) P-C4' energy: -57.950
flat angles C4'-P-C4' energy: -75.904
flat angles P-C4'-P energy: -50.345
tors. eta vs tors. theta energy: -80.410
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -1000.272316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.272316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.939977 (E_RNA)
where:
Base-Base interactions energy: -693.303
where: short stacking energy: -302.229
Base-Backbone interact. energy: -1.027
local terms energy: -306.609891
where:
bonds (distance) C4'-P energy: -51.538
bonds (distance) P-C4' energy: -65.685
flat angles C4'-P-C4' energy: -70.952
flat angles P-C4'-P energy: -38.550
tors. eta vs tors. theta energy: -79.885
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -911.124579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.124579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.062342 (E_RNA)
where:
Base-Base interactions energy: -608.506
where: short stacking energy: -276.900
Base-Backbone interact. energy: -1.673
local terms energy: -301.883312
where:
bonds (distance) C4'-P energy: -57.286
bonds (distance) P-C4' energy: -52.617
flat angles C4'-P-C4' energy: -77.093
flat angles P-C4'-P energy: -46.354
tors. eta vs tors. theta energy: -68.534
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -835.849243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.849243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.690793 (E_RNA)
where:
Base-Base interactions energy: -544.682
where: short stacking energy: -236.946
Base-Backbone interact. energy: 0.045
local terms energy: -292.053699
where:
bonds (distance) C4'-P energy: -63.021
bonds (distance) P-C4' energy: -64.540
flat angles C4'-P-C4' energy: -63.156
flat angles P-C4'-P energy: -35.721
tors. eta vs tors. theta energy: -65.615
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -816.325513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.325513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.728356 (E_RNA)
where:
Base-Base interactions energy: -566.503
where: short stacking energy: -258.645
Base-Backbone interact. energy: -0.989
local terms energy: -250.236624
where:
bonds (distance) C4'-P energy: -39.761
bonds (distance) P-C4' energy: -51.596
flat angles C4'-P-C4' energy: -56.081
flat angles P-C4'-P energy: -34.176
tors. eta vs tors. theta energy: -68.622
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -785.642466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.642466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.973455 (E_RNA)
where:
Base-Base interactions energy: -549.034
where: short stacking energy: -234.674
Base-Backbone interact. energy: 0.005
local terms energy: -236.944483
where:
bonds (distance) C4'-P energy: -53.583
bonds (distance) P-C4' energy: -46.164
flat angles C4'-P-C4' energy: -56.204
flat angles P-C4'-P energy: -28.572
tors. eta vs tors. theta energy: -52.422
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -779.167312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.167312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.978169 (E_RNA)
where:
Base-Base interactions energy: -520.868
where: short stacking energy: -216.650
Base-Backbone interact. energy: -0.703
local terms energy: -258.407021
where:
bonds (distance) C4'-P energy: -50.975
bonds (distance) P-C4' energy: -66.872
flat angles C4'-P-C4' energy: -53.417
flat angles P-C4'-P energy: -41.514
tors. eta vs tors. theta energy: -45.629
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -1240.080112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.080112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.577522 (E_RNA)
where:
Base-Base interactions energy: -883.778
where: short stacking energy: -359.690
Base-Backbone interact. energy: -2.769
local terms energy: -354.030019
where:
bonds (distance) C4'-P energy: -69.767
bonds (distance) P-C4' energy: -69.493
flat angles C4'-P-C4' energy: -65.299
flat angles P-C4'-P energy: -55.430
tors. eta vs tors. theta energy: -94.040
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -1185.105297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.105297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.409802 (E_RNA)
where:
Base-Base interactions energy: -838.166
where: short stacking energy: -331.824
Base-Backbone interact. energy: -0.476
local terms energy: -346.767780
where:
bonds (distance) C4'-P energy: -64.340
bonds (distance) P-C4' energy: -74.478
flat angles C4'-P-C4' energy: -72.807
flat angles P-C4'-P energy: -46.604
tors. eta vs tors. theta energy: -88.540
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -1124.481547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.481547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.638290 (E_RNA)
where:
Base-Base interactions energy: -768.673
where: short stacking energy: -342.964
Base-Backbone interact. energy: 2.152
local terms energy: -358.117848
where:
bonds (distance) C4'-P energy: -61.556
bonds (distance) P-C4' energy: -65.533
flat angles C4'-P-C4' energy: -77.312
flat angles P-C4'-P energy: -54.202
tors. eta vs tors. theta energy: -99.515
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -1030.630330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.630330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.036421 (E_RNA)
where:
Base-Base interactions energy: -708.349
where: short stacking energy: -296.028
Base-Backbone interact. energy: -0.845
local terms energy: -321.842337
where:
bonds (distance) C4'-P energy: -58.947
bonds (distance) P-C4' energy: -64.472
flat angles C4'-P-C4' energy: -73.485
flat angles P-C4'-P energy: -43.044
tors. eta vs tors. theta energy: -81.893
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -971.609813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.609813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.592579 (E_RNA)
where:
Base-Base interactions energy: -658.998
where: short stacking energy: -291.998
Base-Backbone interact. energy: -1.891
local terms energy: -311.703811
where:
bonds (distance) C4'-P energy: -52.817
bonds (distance) P-C4' energy: -58.058
flat angles C4'-P-C4' energy: -76.516
flat angles P-C4'-P energy: -40.056
tors. eta vs tors. theta energy: -84.257
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -912.188562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.188562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.830140 (E_RNA)
where:
Base-Base interactions energy: -617.265
where: short stacking energy: -278.282
Base-Backbone interact. energy: -0.730
local terms energy: -296.536446
where:
bonds (distance) C4'-P energy: -53.861
bonds (distance) P-C4' energy: -63.078
flat angles C4'-P-C4' energy: -73.863
flat angles P-C4'-P energy: -37.266
tors. eta vs tors. theta energy: -68.469
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -846.020646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.020646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.794847 (E_RNA)
where:
Base-Base interactions energy: -566.846
where: short stacking energy: -230.199
Base-Backbone interact. energy: -1.867
local terms energy: -278.081780
where:
bonds (distance) C4'-P energy: -63.643
bonds (distance) P-C4' energy: -65.138
flat angles C4'-P-C4' energy: -58.888
flat angles P-C4'-P energy: -39.010
tors. eta vs tors. theta energy: -51.403
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -802.335947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.335947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.523860 (E_RNA)
where:
Base-Base interactions energy: -537.727
where: short stacking energy: -249.979
Base-Backbone interact. energy: -0.290
local terms energy: -265.507133
where:
bonds (distance) C4'-P energy: -54.569
bonds (distance) P-C4' energy: -57.424
flat angles C4'-P-C4' energy: -55.656
flat angles P-C4'-P energy: -40.678
tors. eta vs tors. theta energy: -57.180
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -776.516893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.516893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.056387 (E_RNA)
where:
Base-Base interactions energy: -531.534
where: short stacking energy: -225.505
Base-Backbone interact. energy: 0.421
local terms energy: -245.943485
where:
bonds (distance) C4'-P energy: -42.306
bonds (distance) P-C4' energy: -47.479
flat angles C4'-P-C4' energy: -64.626
flat angles P-C4'-P energy: -34.997
tors. eta vs tors. theta energy: -56.537
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -780.670685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.670685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.297943 (E_RNA)
where:
Base-Base interactions energy: -510.572
where: short stacking energy: -222.084
Base-Backbone interact. energy: -0.381
local terms energy: -270.345408
where:
bonds (distance) C4'-P energy: -56.683
bonds (distance) P-C4' energy: -58.537
flat angles C4'-P-C4' energy: -63.363
flat angles P-C4'-P energy: -35.615
tors. eta vs tors. theta energy: -56.148
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -1178.466261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.466261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.607416 (E_RNA)
where:
Base-Base interactions energy: -825.711
where: short stacking energy: -334.203
Base-Backbone interact. energy: 0.104
local terms energy: -353.000666
where:
bonds (distance) C4'-P energy: -63.571
bonds (distance) P-C4' energy: -69.280
flat angles C4'-P-C4' energy: -81.115
flat angles P-C4'-P energy: -53.096
tors. eta vs tors. theta energy: -85.938
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -1198.086489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.086489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.345206 (E_RNA)
where:
Base-Base interactions energy: -847.966
where: short stacking energy: -343.063
Base-Backbone interact. energy: 0.271
local terms energy: -350.650337
where:
bonds (distance) C4'-P energy: -66.245
bonds (distance) P-C4' energy: -64.589
flat angles C4'-P-C4' energy: -70.593
flat angles P-C4'-P energy: -50.925
tors. eta vs tors. theta energy: -98.297
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -1109.370009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.370009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.965929 (E_RNA)
where:
Base-Base interactions energy: -765.329
where: short stacking energy: -329.030
Base-Backbone interact. energy: -0.625
local terms energy: -344.012752
where:
bonds (distance) C4'-P energy: -68.652
bonds (distance) P-C4' energy: -53.048
flat angles C4'-P-C4' energy: -72.947
flat angles P-C4'-P energy: -54.590
tors. eta vs tors. theta energy: -94.776
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -1032.918578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.918578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.944854 (E_RNA)
where:
Base-Base interactions energy: -703.800
where: short stacking energy: -303.416
Base-Backbone interact. energy: -1.277
local terms energy: -328.867628
where:
bonds (distance) C4'-P energy: -64.087
bonds (distance) P-C4' energy: -64.737
flat angles C4'-P-C4' energy: -74.979
flat angles P-C4'-P energy: -47.982
tors. eta vs tors. theta energy: -77.083
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -975.515602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.515602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.254395 (E_RNA)
where:
Base-Base interactions energy: -674.677
where: short stacking energy: -285.467
Base-Backbone interact. energy: -0.955
local terms energy: -300.622735
where:
bonds (distance) C4'-P energy: -53.062
bonds (distance) P-C4' energy: -61.052
flat angles C4'-P-C4' energy: -70.175
flat angles P-C4'-P energy: -49.756
tors. eta vs tors. theta energy: -66.577
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -925.207465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.207465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.025221 (E_RNA)
where:
Base-Base interactions energy: -623.182
where: short stacking energy: -273.029
Base-Backbone interact. energy: 0.732
local terms energy: -304.041158
where:
bonds (distance) C4'-P energy: -65.191
bonds (distance) P-C4' energy: -56.920
flat angles C4'-P-C4' energy: -62.903
flat angles P-C4'-P energy: -44.738
tors. eta vs tors. theta energy: -74.288
Dist. restrs. and SS energy: 0.818 (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: 9
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -808.154573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.154573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.447545 (E_RNA)
where:
Base-Base interactions energy: -552.846
where: short stacking energy: -238.968
Base-Backbone interact. energy: 0.419
local terms energy: -256.023712
where:
bonds (distance) C4'-P energy: -50.270
bonds (distance) P-C4' energy: -61.321
flat angles C4'-P-C4' energy: -54.903
flat angles P-C4'-P energy: -32.105
tors. eta vs tors. theta energy: -57.424
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -825.508949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.508949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.760097 (E_RNA)
where:
Base-Base interactions energy: -557.241
where: short stacking energy: -241.539
Base-Backbone interact. energy: -0.999
local terms energy: -267.520279
where:
bonds (distance) C4'-P energy: -52.819
bonds (distance) P-C4' energy: -56.297
flat angles C4'-P-C4' energy: -58.094
flat angles P-C4'-P energy: -41.937
tors. eta vs tors. theta energy: -58.373
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -794.938850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.938850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.561935 (E_RNA)
where:
Base-Base interactions energy: -539.439
where: short stacking energy: -247.037
Base-Backbone interact. energy: 2.388
local terms energy: -258.510841
where:
bonds (distance) C4'-P energy: -55.038
bonds (distance) P-C4' energy: -62.983
flat angles C4'-P-C4' energy: -59.249
flat angles P-C4'-P energy: -32.267
tors. eta vs tors. theta energy: -48.974
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -776.756949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.756949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.860010 (E_RNA)
where:
Base-Base interactions energy: -508.795
where: short stacking energy: -212.214
Base-Backbone interact. energy: -1.522
local terms energy: -267.543306
where:
bonds (distance) C4'-P energy: -49.586
bonds (distance) P-C4' energy: -68.616
flat angles C4'-P-C4' energy: -65.755
flat angles P-C4'-P energy: -36.016
tors. eta vs tors. theta energy: -47.570
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -1190.867054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.867054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.005313 (E_RNA)
where:
Base-Base interactions energy: -840.171
where: short stacking energy: -342.074
Base-Backbone interact. energy: -1.660
local terms energy: -349.173809
where:
bonds (distance) C4'-P energy: -62.098
bonds (distance) P-C4' energy: -72.568
flat angles C4'-P-C4' energy: -73.906
flat angles P-C4'-P energy: -51.468
tors. eta vs tors. theta energy: -89.135
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -1207.132531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.132531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.446590 (E_RNA)
where:
Base-Base interactions energy: -852.541
where: short stacking energy: -342.516
Base-Backbone interact. energy: -1.943
local terms energy: -352.962867
where:
bonds (distance) C4'-P energy: -63.273
bonds (distance) P-C4' energy: -63.604
flat angles C4'-P-C4' energy: -74.754
flat angles P-C4'-P energy: -53.575
tors. eta vs tors. theta energy: -97.757
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -1117.674246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.674246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.991840 (E_RNA)
where:
Base-Base interactions energy: -784.754
where: short stacking energy: -327.087
Base-Backbone interact. energy: 1.062
local terms energy: -334.299793
where:
bonds (distance) C4'-P energy: -61.239
bonds (distance) P-C4' energy: -65.287
flat angles C4'-P-C4' energy: -70.080
flat angles P-C4'-P energy: -42.963
tors. eta vs tors. theta energy: -94.731
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -1026.940039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.940039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.921409 (E_RNA)
where:
Base-Base interactions energy: -701.212
where: short stacking energy: -300.124
Base-Backbone interact. energy: 0.005
local terms energy: -326.714320
where:
bonds (distance) C4'-P energy: -58.917
bonds (distance) P-C4' energy: -73.094
flat angles C4'-P-C4' energy: -70.692
flat angles P-C4'-P energy: -46.722
tors. eta vs tors. theta energy: -77.289
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -1004.987689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.987689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.743548 (E_RNA)
where:
Base-Base interactions energy: -693.413
where: short stacking energy: -303.819
Base-Backbone interact. energy: -2.341
local terms energy: -309.990215
where:
bonds (distance) C4'-P energy: -66.466
bonds (distance) P-C4' energy: -66.437
flat angles C4'-P-C4' energy: -66.751
flat angles P-C4'-P energy: -44.047
tors. eta vs tors. theta energy: -66.289
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -907.817163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.817163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.745510 (E_RNA)
where:
Base-Base interactions energy: -623.393
where: short stacking energy: -276.261
Base-Backbone interact. energy: 0.175
local terms energy: -285.527684
where:
bonds (distance) C4'-P energy: -53.951
bonds (distance) P-C4' energy: -63.616
flat angles C4'-P-C4' energy: -62.190
flat angles P-C4'-P energy: -34.664
tors. eta vs tors. theta energy: -71.106
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -806.272152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.272152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.109963 (E_RNA)
where:
Base-Base interactions energy: -543.039
where: short stacking energy: -231.447
Base-Backbone interact. energy: -0.447
local terms energy: -263.623797
where:
bonds (distance) C4'-P energy: -47.966
bonds (distance) P-C4' energy: -52.457
flat angles C4'-P-C4' energy: -62.180
flat angles P-C4'-P energy: -42.409
tors. eta vs tors. theta energy: -58.613
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: 8, replica: 3
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -810.939253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.939253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.118266 (E_RNA)
where:
Base-Base interactions energy: -534.318
where: short stacking energy: -237.828
Base-Backbone interact. energy: 0.954
local terms energy: -279.754535
where:
bonds (distance) C4'-P energy: -55.595
bonds (distance) P-C4' energy: -57.117
flat angles C4'-P-C4' energy: -64.523
flat angles P-C4'-P energy: -51.193
tors. eta vs tors. theta energy: -51.326
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: 9, replica: 7
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -788.330385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.330385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.866240 (E_RNA)
where:
Base-Base interactions energy: -512.146
where: short stacking energy: -224.628
Base-Backbone interact. energy: -1.307
local terms energy: -275.413333
where:
bonds (distance) C4'-P energy: -54.865
bonds (distance) P-C4' energy: -67.626
flat angles C4'-P-C4' energy: -64.125
flat angles P-C4'-P energy: -37.776
tors. eta vs tors. theta energy: -51.020
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -759.900757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.900757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.853256 (E_RNA)
where:
Base-Base interactions energy: -499.600
where: short stacking energy: -210.743
Base-Backbone interact. energy: -1.873
local terms energy: -260.436268
where:
bonds (distance) C4'-P energy: -50.028
bonds (distance) P-C4' energy: -60.806
flat angles C4'-P-C4' energy: -71.429
flat angles P-C4'-P energy: -27.777
tors. eta vs tors. theta energy: -50.396
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -1198.540596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.540596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.633810 (E_RNA)
where:
Base-Base interactions energy: -837.387
where: short stacking energy: -332.794
Base-Backbone interact. energy: -1.420
local terms energy: -359.827026
where:
bonds (distance) C4'-P energy: -64.303
bonds (distance) P-C4' energy: -73.218
flat angles C4'-P-C4' energy: -84.651
flat angles P-C4'-P energy: -55.449
tors. eta vs tors. theta energy: -82.206
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -1175.039492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.039492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.289521 (E_RNA)
where:
Base-Base interactions energy: -833.178
where: short stacking energy: -339.361
Base-Backbone interact. energy: -1.697
local terms energy: -340.414939
where:
bonds (distance) C4'-P energy: -59.576
bonds (distance) P-C4' energy: -73.508
flat angles C4'-P-C4' energy: -70.917
flat angles P-C4'-P energy: -41.379
tors. eta vs tors. theta energy: -95.036
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -1130.247077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.247077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.579776 (E_RNA)
where:
Base-Base interactions energy: -785.583
where: short stacking energy: -354.460
Base-Backbone interact. energy: -0.233
local terms energy: -344.764048
where:
bonds (distance) C4'-P energy: -57.115
bonds (distance) P-C4' energy: -62.808
flat angles C4'-P-C4' energy: -77.856
flat angles P-C4'-P energy: -46.328
tors. eta vs tors. theta energy: -100.657
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -1056.045753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.045753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.734132 (E_RNA)
where:
Base-Base interactions energy: -719.587
where: short stacking energy: -306.533
Base-Backbone interact. energy: -1.653
local terms energy: -335.494391
where:
bonds (distance) C4'-P energy: -67.465
bonds (distance) P-C4' energy: -63.452
flat angles C4'-P-C4' energy: -76.662
flat angles P-C4'-P energy: -39.917
tors. eta vs tors. theta energy: -87.998
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -991.768452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.768452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.369054 (E_RNA)
where:
Base-Base interactions energy: -664.342
where: short stacking energy: -274.899
Base-Backbone interact. energy: -0.699
local terms energy: -327.327709
where:
bonds (distance) C4'-P energy: -57.600
bonds (distance) P-C4' energy: -71.943
flat angles C4'-P-C4' energy: -69.799
flat angles P-C4'-P energy: -57.543
tors. eta vs tors. theta energy: -70.444
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -904.404114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.404114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.659075 (E_RNA)
where:
Base-Base interactions energy: -616.772
where: short stacking energy: -281.735
Base-Backbone interact. energy: 2.701
local terms energy: -290.588034
where:
bonds (distance) C4'-P energy: -68.028
bonds (distance) P-C4' energy: -54.235
flat angles C4'-P-C4' energy: -52.184
flat angles P-C4'-P energy: -49.853
tors. eta vs tors. theta energy: -66.288
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -841.897339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.897339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.889300 (E_RNA)
where:
Base-Base interactions energy: -562.025
where: short stacking energy: -238.349
Base-Backbone interact. energy: 2.649
local terms energy: -283.513093
where:
bonds (distance) C4'-P energy: -63.832
bonds (distance) P-C4' energy: -62.654
flat angles C4'-P-C4' energy: -63.994
flat angles P-C4'-P energy: -29.072
tors. eta vs tors. theta energy: -63.961
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -829.464264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.464264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.352996 (E_RNA)
where:
Base-Base interactions energy: -547.007
where: short stacking energy: -236.208
Base-Backbone interact. energy: -0.599
local terms energy: -284.692869
where:
bonds (distance) C4'-P energy: -61.655
bonds (distance) P-C4' energy: -56.564
flat angles C4'-P-C4' energy: -60.412
flat angles P-C4'-P energy: -46.754
tors. eta vs tors. theta energy: -59.308
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -783.203002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.203002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.342581 (E_RNA)
where:
Base-Base interactions energy: -546.782
where: short stacking energy: -244.940
Base-Backbone interact. energy: 0.105
local terms energy: -237.665808
where:
bonds (distance) C4'-P energy: -51.411
bonds (distance) P-C4' energy: -52.750
flat angles C4'-P-C4' energy: -55.192
flat angles P-C4'-P energy: -28.303
tors. eta vs tors. theta energy: -50.010
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -768.190923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.190923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.882484 (E_RNA)
where:
Base-Base interactions energy: -499.017
where: short stacking energy: -213.447
Base-Backbone interact. energy: -0.094
local terms energy: -269.771001
where:
bonds (distance) C4'-P energy: -57.168
bonds (distance) P-C4' energy: -64.695
flat angles C4'-P-C4' energy: -62.896
flat angles P-C4'-P energy: -38.129
tors. eta vs tors. theta energy: -46.883
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -1205.931806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.931806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.218064 (E_RNA)
where:
Base-Base interactions energy: -842.133
where: short stacking energy: -350.449
Base-Backbone interact. energy: -0.546
local terms energy: -363.538553
where:
bonds (distance) C4'-P energy: -72.485
bonds (distance) P-C4' energy: -66.450
flat angles C4'-P-C4' energy: -77.791
flat angles P-C4'-P energy: -55.833
tors. eta vs tors. theta energy: -90.979
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -1183.916416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.916416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.225731 (E_RNA)
where:
Base-Base interactions energy: -825.821
where: short stacking energy: -336.363
Base-Backbone interact. energy: -2.835
local terms energy: -355.569475
where:
bonds (distance) C4'-P energy: -64.715
bonds (distance) P-C4' energy: -74.515
flat angles C4'-P-C4' energy: -70.587
flat angles P-C4'-P energy: -51.408
tors. eta vs tors. theta energy: -94.346
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -1122.781730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.781730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.990789 (E_RNA)
where:
Base-Base interactions energy: -774.146
where: short stacking energy: -347.020
Base-Backbone interact. energy: -0.371
local terms energy: -348.473497
where:
bonds (distance) C4'-P energy: -65.394
bonds (distance) P-C4' energy: -59.168
flat angles C4'-P-C4' energy: -74.882
flat angles P-C4'-P energy: -52.179
tors. eta vs tors. theta energy: -96.850
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -1040.268697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.268697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.653747 (E_RNA)
where:
Base-Base interactions energy: -732.992
where: short stacking energy: -323.187
Base-Backbone interact. energy: -1.205
local terms energy: -306.456911
where:
bonds (distance) C4'-P energy: -49.009
bonds (distance) P-C4' energy: -60.250
flat angles C4'-P-C4' energy: -74.789
flat angles P-C4'-P energy: -33.157
tors. eta vs tors. theta energy: -89.252
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -974.305591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.305591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.582026 (E_RNA)
where:
Base-Base interactions energy: -666.085
where: short stacking energy: -275.262
Base-Backbone interact. energy: 2.044
local terms energy: -310.540369
where:
bonds (distance) C4'-P energy: -61.081
bonds (distance) P-C4' energy: -70.075
flat angles C4'-P-C4' energy: -71.017
flat angles P-C4'-P energy: -37.667
tors. eta vs tors. theta energy: -70.700
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -884.883374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.883374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.581523 (E_RNA)
where:
Base-Base interactions energy: -602.198
where: short stacking energy: -252.260
Base-Backbone interact. energy: -0.576
local terms energy: -282.808124
where:
bonds (distance) C4'-P energy: -62.263
bonds (distance) P-C4' energy: -63.258
flat angles C4'-P-C4' energy: -62.718
flat angles P-C4'-P energy: -41.104
tors. eta vs tors. theta energy: -53.465
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -820.018809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.018809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.517584 (E_RNA)
where:
Base-Base interactions energy: -576.027
where: short stacking energy: -251.226
Base-Backbone interact. energy: -2.169
local terms energy: -242.321696
where:
bonds (distance) C4'-P energy: -49.773
bonds (distance) P-C4' energy: -54.764
flat angles C4'-P-C4' energy: -51.411
flat angles P-C4'-P energy: -36.216
tors. eta vs tors. theta energy: -50.156
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -819.355375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.355375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.729405 (E_RNA)
where:
Base-Base interactions energy: -564.738
where: short stacking energy: -245.281
Base-Backbone interact. energy: 0.878
local terms energy: -256.150043
where:
bonds (distance) C4'-P energy: -40.081
bonds (distance) P-C4' energy: -61.214
flat angles C4'-P-C4' energy: -55.390
flat angles P-C4'-P energy: -34.835
tors. eta vs tors. theta energy: -64.630
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -772.201221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.201221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.357466 (E_RNA)
where:
Base-Base interactions energy: -526.431
where: short stacking energy: -237.169
Base-Backbone interact. energy: 0.204
local terms energy: -247.129886
where:
bonds (distance) C4'-P energy: -53.387
bonds (distance) P-C4' energy: -54.213
flat angles C4'-P-C4' energy: -51.000
flat angles P-C4'-P energy: -35.356
tors. eta vs tors. theta energy: -53.174
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -774.406630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.406630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.700317 (E_RNA)
where:
Base-Base interactions energy: -517.160
where: short stacking energy: -224.334
Base-Backbone interact. energy: 4.737
local terms energy: -262.277117
where:
bonds (distance) C4'-P energy: -53.569
bonds (distance) P-C4' energy: -56.919
flat angles C4'-P-C4' energy: -66.482
flat angles P-C4'-P energy: -33.432
tors. eta vs tors. theta energy: -51.876
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -1204.304105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.304105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.644917 (E_RNA)
where:
Base-Base interactions energy: -856.995
where: short stacking energy: -338.194
Base-Backbone interact. energy: 1.308
local terms energy: -348.957607
where:
bonds (distance) C4'-P energy: -74.706
bonds (distance) P-C4' energy: -63.369
flat angles C4'-P-C4' energy: -75.126
flat angles P-C4'-P energy: -49.671
tors. eta vs tors. theta energy: -86.085
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -1175.255784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.255784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.544898 (E_RNA)
where:
Base-Base interactions energy: -826.418
where: short stacking energy: -320.996
Base-Backbone interact. energy: -1.315
local terms energy: -347.811611
where:
bonds (distance) C4'-P energy: -70.225
bonds (distance) P-C4' energy: -71.778
flat angles C4'-P-C4' energy: -73.756
flat angles P-C4'-P energy: -46.977
tors. eta vs tors. theta energy: -85.075
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -1133.838020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.838020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.368861 (E_RNA)
where:
Base-Base interactions energy: -783.857
where: short stacking energy: -351.272
Base-Backbone interact. energy: -1.343
local terms energy: -349.169272
where:
bonds (distance) C4'-P energy: -58.417
bonds (distance) P-C4' energy: -63.579
flat angles C4'-P-C4' energy: -71.915
flat angles P-C4'-P energy: -54.295
tors. eta vs tors. theta energy: -100.963
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -1029.118731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.118731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.473749 (E_RNA)
where:
Base-Base interactions energy: -712.940
where: short stacking energy: -293.647
Base-Backbone interact. energy: 0.063
local terms energy: -316.597600
where:
bonds (distance) C4'-P energy: -61.850
bonds (distance) P-C4' energy: -56.687
flat angles C4'-P-C4' energy: -64.811
flat angles P-C4'-P energy: -52.592
tors. eta vs tors. theta energy: -80.657
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -1033.400373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.400373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.124548 (E_RNA)
where:
Base-Base interactions energy: -721.529
where: short stacking energy: -308.296
Base-Backbone interact. energy: 0.485
local terms energy: -313.079737
where:
bonds (distance) C4'-P energy: -54.882
bonds (distance) P-C4' energy: -65.074
flat angles C4'-P-C4' energy: -72.553
flat angles P-C4'-P energy: -40.892
tors. eta vs tors. theta energy: -79.678
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -872.288890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.288890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.723679 (E_RNA)
where:
Base-Base interactions energy: -612.814
where: short stacking energy: -252.374
Base-Backbone interact. energy: -0.492
local terms energy: -259.417840
where:
bonds (distance) C4'-P energy: -46.697
bonds (distance) P-C4' energy: -62.072
flat angles C4'-P-C4' energy: -60.815
flat angles P-C4'-P energy: -35.590
tors. eta vs tors. theta energy: -54.244
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -865.623300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.623300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.862032 (E_RNA)
where:
Base-Base interactions energy: -578.074
where: short stacking energy: -262.221
Base-Backbone interact. energy: -1.009
local terms energy: -287.779155
where:
bonds (distance) C4'-P energy: -53.039
bonds (distance) P-C4' energy: -59.496
flat angles C4'-P-C4' energy: -74.349
flat angles P-C4'-P energy: -40.164
tors. eta vs tors. theta energy: -60.731
Dist. restrs. and SS energy: 1.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -788.039719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.039719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.606905 (E_RNA)
where:
Base-Base interactions energy: -519.633
where: short stacking energy: -213.249
Base-Backbone interact. energy: -4.555
local terms energy: -265.698489
where:
bonds (distance) C4'-P energy: -50.112
bonds (distance) P-C4' energy: -64.431
flat angles C4'-P-C4' energy: -58.496
flat angles P-C4'-P energy: -42.298
tors. eta vs tors. theta energy: -50.362
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -803.189377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.189377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.585628 (E_RNA)
where:
Base-Base interactions energy: -523.191
where: short stacking energy: -230.316
Base-Backbone interact. energy: -1.628
local terms energy: -279.766819
where:
bonds (distance) C4'-P energy: -56.465
bonds (distance) P-C4' energy: -61.597
flat angles C4'-P-C4' energy: -61.366
flat angles P-C4'-P energy: -44.877
tors. eta vs tors. theta energy: -55.462
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -764.683847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.683847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.330399 (E_RNA)
where:
Base-Base interactions energy: -521.155
where: short stacking energy: -235.324
Base-Backbone interact. energy: 0.256
local terms energy: -245.084702
where:
bonds (distance) C4'-P energy: -56.325
bonds (distance) P-C4' energy: -46.228
flat angles C4'-P-C4' energy: -55.976
flat angles P-C4'-P energy: -29.541
tors. eta vs tors. theta energy: -57.015
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -1203.982519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.982519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.089901 (E_RNA)
where:
Base-Base interactions energy: -841.144
where: short stacking energy: -341.608
Base-Backbone interact. energy: -0.426
local terms energy: -363.693285
where:
bonds (distance) C4'-P energy: -59.297
bonds (distance) P-C4' energy: -75.196
flat angles C4'-P-C4' energy: -81.491
flat angles P-C4'-P energy: -60.327
tors. eta vs tors. theta energy: -87.382
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -1206.745498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.745498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.368299 (E_RNA)
where:
Base-Base interactions energy: -861.449
where: short stacking energy: -350.322
Base-Backbone interact. energy: -0.767
local terms energy: -345.152383
where:
bonds (distance) C4'-P energy: -62.875
bonds (distance) P-C4' energy: -64.975
flat angles C4'-P-C4' energy: -71.278
flat angles P-C4'-P energy: -48.893
tors. eta vs tors. theta energy: -97.131
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -1109.251269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.251269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.686551 (E_RNA)
where:
Base-Base interactions energy: -770.812
where: short stacking energy: -321.409
Base-Backbone interact. energy: -0.578
local terms energy: -338.296920
where:
bonds (distance) C4'-P energy: -60.418
bonds (distance) P-C4' energy: -63.917
flat angles C4'-P-C4' energy: -68.201
flat angles P-C4'-P energy: -50.766
tors. eta vs tors. theta energy: -94.994
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -1037.373795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.373795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.036960 (E_RNA)
where:
Base-Base interactions energy: -692.485
where: short stacking energy: -296.794
Base-Backbone interact. energy: -0.790
local terms energy: -345.388993
where:
bonds (distance) C4'-P energy: -64.866
bonds (distance) P-C4' energy: -61.535
flat angles C4'-P-C4' energy: -75.486
flat angles P-C4'-P energy: -53.654
tors. eta vs tors. theta energy: -89.848
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -1019.363312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.363312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.166656 (E_RNA)
where:
Base-Base interactions energy: -709.294
where: short stacking energy: -295.463
Base-Backbone interact. energy: -1.786
local terms energy: -309.086684
where:
bonds (distance) C4'-P energy: -53.144
bonds (distance) P-C4' energy: -66.779
flat angles C4'-P-C4' energy: -71.238
flat angles P-C4'-P energy: -48.164
tors. eta vs tors. theta energy: -69.762
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -878.335908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.335908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.318612 (E_RNA)
where:
Base-Base interactions energy: -592.448
where: short stacking energy: -264.165
Base-Backbone interact. energy: -1.927
local terms energy: -284.968365
where:
bonds (distance) C4'-P energy: -54.154
bonds (distance) P-C4' energy: -58.936
flat angles C4'-P-C4' energy: -56.455
flat angles P-C4'-P energy: -44.147
tors. eta vs tors. theta energy: -71.276
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -838.693877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.693877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.073274 (E_RNA)
where:
Base-Base interactions energy: -545.404
where: short stacking energy: -243.891
Base-Backbone interact. energy: -0.064
local terms energy: -293.604694
where:
bonds (distance) C4'-P energy: -57.081
bonds (distance) P-C4' energy: -64.041
flat angles C4'-P-C4' energy: -70.348
flat angles P-C4'-P energy: -38.364
tors. eta vs tors. theta energy: -63.771
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -812.726966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.726966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.787368 (E_RNA)
where:
Base-Base interactions energy: -540.167
where: short stacking energy: -240.031
Base-Backbone interact. energy: -0.236
local terms energy: -273.384534
where:
bonds (distance) C4'-P energy: -46.142
bonds (distance) P-C4' energy: -54.017
flat angles C4'-P-C4' energy: -65.090
flat angles P-C4'-P energy: -45.834
tors. eta vs tors. theta energy: -62.301
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -789.320927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.320927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.088472 (E_RNA)
where:
Base-Base interactions energy: -532.754
where: short stacking energy: -224.970
Base-Backbone interact. energy: 0.167
local terms energy: -261.951827
where:
bonds (distance) C4'-P energy: -51.249
bonds (distance) P-C4' energy: -67.332
flat angles C4'-P-C4' energy: -59.549
flat angles P-C4'-P energy: -37.135
tors. eta vs tors. theta energy: -46.687
Dist. restrs. and SS energy: 1.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.451 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -754.847946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.847946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.617339 (E_RNA)
where:
Base-Base interactions energy: -506.640
where: short stacking energy: -217.842
Base-Backbone interact. energy: 1.378
local terms energy: -251.355157
where:
bonds (distance) C4'-P energy: -57.145
bonds (distance) P-C4' energy: -50.851
flat angles C4'-P-C4' energy: -48.921
flat angles P-C4'-P energy: -38.951
tors. eta vs tors. theta energy: -55.487
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: 1, replica: 4
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -1214.253679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.253679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.550306 (E_RNA)
where:
Base-Base interactions energy: -852.647
where: short stacking energy: -349.709
Base-Backbone interact. energy: -0.702
local terms energy: -361.201661
where:
bonds (distance) C4'-P energy: -71.166
bonds (distance) P-C4' energy: -70.176
flat angles C4'-P-C4' energy: -77.400
flat angles P-C4'-P energy: -47.371
tors. eta vs tors. theta energy: -95.088
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -1177.761784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.761784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.766032 (E_RNA)
where:
Base-Base interactions energy: -830.495
where: short stacking energy: -321.675
Base-Backbone interact. energy: -2.575
local terms energy: -345.695999
where:
bonds (distance) C4'-P energy: -59.891
bonds (distance) P-C4' energy: -60.631
flat angles C4'-P-C4' energy: -80.976
flat angles P-C4'-P energy: -50.622
tors. eta vs tors. theta energy: -93.576
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: 8
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -1119.254291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.254291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.465404 (E_RNA)
where:
Base-Base interactions energy: -777.658
where: short stacking energy: -341.836
Base-Backbone interact. energy: -1.134
local terms energy: -340.673661
where:
bonds (distance) C4'-P energy: -56.969
bonds (distance) P-C4' energy: -65.985
flat angles C4'-P-C4' energy: -75.998
flat angles P-C4'-P energy: -56.391
tors. eta vs tors. theta energy: -85.330
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -1048.492495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.492495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.875196 (E_RNA)
where:
Base-Base interactions energy: -710.006
where: short stacking energy: -319.936
Base-Backbone interact. energy: -1.251
local terms energy: -337.618137
where:
bonds (distance) C4'-P energy: -61.014
bonds (distance) P-C4' energy: -61.710
flat angles C4'-P-C4' energy: -73.538
flat angles P-C4'-P energy: -49.904
tors. eta vs tors. theta energy: -91.453
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -1040.388560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.388560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.491527 (E_RNA)
where:
Base-Base interactions energy: -727.688
where: short stacking energy: -319.119
Base-Backbone interact. energy: -1.672
local terms energy: -312.130948
where:
bonds (distance) C4'-P energy: -56.686
bonds (distance) P-C4' energy: -61.235
flat angles C4'-P-C4' energy: -69.083
flat angles P-C4'-P energy: -36.299
tors. eta vs tors. theta energy: -88.828
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -901.021184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.021184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.353172 (E_RNA)
where:
Base-Base interactions energy: -629.410
where: short stacking energy: -268.729
Base-Backbone interact. energy: -1.554
local terms energy: -270.389872
where:
bonds (distance) C4'-P energy: -48.596
bonds (distance) P-C4' energy: -55.709
flat angles C4'-P-C4' energy: -56.793
flat angles P-C4'-P energy: -43.947
tors. eta vs tors. theta energy: -65.344
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -825.662694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.662694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.606365 (E_RNA)
where:
Base-Base interactions energy: -537.345
where: short stacking energy: -240.448
Base-Backbone interact. energy: -1.127
local terms energy: -288.133622
where:
bonds (distance) C4'-P energy: -49.693
bonds (distance) P-C4' energy: -64.393
flat angles C4'-P-C4' energy: -70.743
flat angles P-C4'-P energy: -50.862
tors. eta vs tors. theta energy: -52.442
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -833.814518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.814518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.316970 (E_RNA)
where:
Base-Base interactions energy: -554.469
where: short stacking energy: -259.023
Base-Backbone interact. energy: 0.652
local terms energy: -280.500553
where:
bonds (distance) C4'-P energy: -49.445
bonds (distance) P-C4' energy: -61.167
flat angles C4'-P-C4' energy: -66.722
flat angles P-C4'-P energy: -30.566
tors. eta vs tors. theta energy: -72.600
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -764.021674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.021674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.863935 (E_RNA)
where:
Base-Base interactions energy: -500.193
where: short stacking energy: -223.890
Base-Backbone interact. energy: -0.739
local terms energy: -266.362052
where:
bonds (distance) C4'-P energy: -48.399
bonds (distance) P-C4' energy: -65.465
flat angles C4'-P-C4' energy: -68.844
flat angles P-C4'-P energy: -42.157
tors. eta vs tors. theta energy: -41.497
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -780.469083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.469083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.216140 (E_RNA)
where:
Base-Base interactions energy: -536.004
where: short stacking energy: -227.074
Base-Backbone interact. energy: -0.252
local terms energy: -244.960040
where:
bonds (distance) C4'-P energy: -49.959
bonds (distance) P-C4' energy: -45.716
flat angles C4'-P-C4' energy: -58.826
flat angles P-C4'-P energy: -42.392
tors. eta vs tors. theta energy: -48.067
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -1226.140229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.140229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.822817 (E_RNA)
where:
Base-Base interactions energy: -858.464
where: short stacking energy: -354.333
Base-Backbone interact. energy: -0.426
local terms energy: -367.933435
where:
bonds (distance) C4'-P energy: -60.390
bonds (distance) P-C4' energy: -76.461
flat angles C4'-P-C4' energy: -82.342
flat angles P-C4'-P energy: -50.484
tors. eta vs tors. theta energy: -98.256
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -1158.851626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.851626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.017563 (E_RNA)
where:
Base-Base interactions energy: -825.995
where: short stacking energy: -325.465
Base-Backbone interact. energy: -0.982
local terms energy: -332.040143
where:
bonds (distance) C4'-P energy: -58.714
bonds (distance) P-C4' energy: -68.281
flat angles C4'-P-C4' energy: -75.906
flat angles P-C4'-P energy: -36.844
tors. eta vs tors. theta energy: -92.295
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -1099.570345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.570345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.080451 (E_RNA)
where:
Base-Base interactions energy: -768.845
where: short stacking energy: -326.806
Base-Backbone interact. energy: -0.545
local terms energy: -330.690243
where:
bonds (distance) C4'-P energy: -64.723
bonds (distance) P-C4' energy: -64.591
flat angles C4'-P-C4' energy: -64.754
flat angles P-C4'-P energy: -54.596
tors. eta vs tors. theta energy: -82.026
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -1066.321868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.321868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.825481 (E_RNA)
where:
Base-Base interactions energy: -733.480
where: short stacking energy: -335.219
Base-Backbone interact. energy: -1.659
local terms energy: -331.841261
where:
bonds (distance) C4'-P energy: -57.380
bonds (distance) P-C4' energy: -59.621
flat angles C4'-P-C4' energy: -68.817
flat angles P-C4'-P energy: -49.927
tors. eta vs tors. theta energy: -96.096
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -1046.733219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.733219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.266258 (E_RNA)
where:
Base-Base interactions energy: -736.795
where: short stacking energy: -308.494
Base-Backbone interact. energy: 0.276
local terms energy: -310.746472
where:
bonds (distance) C4'-P energy: -61.759
bonds (distance) P-C4' energy: -56.669
flat angles C4'-P-C4' energy: -61.542
flat angles P-C4'-P energy: -47.139
tors. eta vs tors. theta energy: -83.638
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -923.871791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.871791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.222409 (E_RNA)
where:
Base-Base interactions energy: -616.746
where: short stacking energy: -264.497
Base-Backbone interact. energy: -0.335
local terms energy: -307.141387
where:
bonds (distance) C4'-P energy: -68.318
bonds (distance) P-C4' energy: -62.203
flat angles C4'-P-C4' energy: -68.567
flat angles P-C4'-P energy: -36.987
tors. eta vs tors. theta energy: -71.066
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -841.530008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.530008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.118221 (E_RNA)
where:
Base-Base interactions energy: -577.617
where: short stacking energy: -238.621
Base-Backbone interact. energy: 3.568
local terms energy: -268.069067
where:
bonds (distance) C4'-P energy: -64.428
bonds (distance) P-C4' energy: -62.627
flat angles C4'-P-C4' energy: -62.561
flat angles P-C4'-P energy: -33.119
tors. eta vs tors. theta energy: -45.335
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -829.574890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.574890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.809842 (E_RNA)
where:
Base-Base interactions energy: -553.139
where: short stacking energy: -250.088
Base-Backbone interact. energy: 0.067
local terms energy: -277.737239
where:
bonds (distance) C4'-P energy: -50.649
bonds (distance) P-C4' energy: -59.327
flat angles C4'-P-C4' energy: -57.481
flat angles P-C4'-P energy: -44.754
tors. eta vs tors. theta energy: -65.526
Dist. restrs. and SS energy: 1.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -775.692364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.692364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.186336 (E_RNA)
where:
Base-Base interactions energy: -503.516
where: short stacking energy: -202.353
Base-Backbone interact. energy: -1.272
local terms energy: -272.875808
where:
bonds (distance) C4'-P energy: -52.867
bonds (distance) P-C4' energy: -63.831
flat angles C4'-P-C4' energy: -58.856
flat angles P-C4'-P energy: -38.463
tors. eta vs tors. theta energy: -58.859
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -765.384140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.384140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.195282 (E_RNA)
where:
Base-Base interactions energy: -507.180
where: short stacking energy: -219.624
Base-Backbone interact. energy: -1.457
local terms energy: -257.665911
where:
bonds (distance) C4'-P energy: -44.296
bonds (distance) P-C4' energy: -60.569
flat angles C4'-P-C4' energy: -55.560
flat angles P-C4'-P energy: -41.364
tors. eta vs tors. theta energy: -55.877
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -1212.185351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.185351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.482777 (E_RNA)
where:
Base-Base interactions energy: -855.595
where: short stacking energy: -353.264
Base-Backbone interact. energy: -0.620
local terms energy: -356.268161
where:
bonds (distance) C4'-P energy: -65.125
bonds (distance) P-C4' energy: -68.009
flat angles C4'-P-C4' energy: -74.953
flat angles P-C4'-P energy: -46.319
tors. eta vs tors. theta energy: -101.863
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -1163.708456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.708456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.523281 (E_RNA)
where:
Base-Base interactions energy: -813.063
where: short stacking energy: -334.597
Base-Backbone interact. energy: -2.184
local terms energy: -349.276184
where:
bonds (distance) C4'-P energy: -65.102
bonds (distance) P-C4' energy: -65.164
flat angles C4'-P-C4' energy: -75.988
flat angles P-C4'-P energy: -53.439
tors. eta vs tors. theta energy: -89.582
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -1095.689355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.689355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.233363 (E_RNA)
where:
Base-Base interactions energy: -744.458
where: short stacking energy: -322.407
Base-Backbone interact. energy: 0.406
local terms energy: -352.181622
where:
bonds (distance) C4'-P energy: -65.301
bonds (distance) P-C4' energy: -70.032
flat angles C4'-P-C4' energy: -74.827
flat angles P-C4'-P energy: -52.231
tors. eta vs tors. theta energy: -89.791
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -1015.625358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.625358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.756700 (E_RNA)
where:
Base-Base interactions energy: -680.422
where: short stacking energy: -305.874
Base-Backbone interact. energy: -0.967
local terms energy: -334.366803
where:
bonds (distance) C4'-P energy: -59.484
bonds (distance) P-C4' energy: -65.971
flat angles C4'-P-C4' energy: -69.649
flat angles P-C4'-P energy: -53.415
tors. eta vs tors. theta energy: -85.848
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -1061.639956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.639956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.202636 (E_RNA)
where:
Base-Base interactions energy: -738.249
where: short stacking energy: -311.354
Base-Backbone interact. energy: 1.245
local terms energy: -325.198812
where:
bonds (distance) C4'-P energy: -57.667
bonds (distance) P-C4' energy: -55.019
flat angles C4'-P-C4' energy: -75.738
flat angles P-C4'-P energy: -54.288
tors. eta vs tors. theta energy: -82.486
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -929.561045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.561045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.843192 (E_RNA)
where:
Base-Base interactions energy: -635.697
where: short stacking energy: -277.870
Base-Backbone interact. energy: -1.272
local terms energy: -292.873361
where:
bonds (distance) C4'-P energy: -63.028
bonds (distance) P-C4' energy: -42.845
flat angles C4'-P-C4' energy: -68.168
flat angles P-C4'-P energy: -48.516
tors. eta vs tors. theta energy: -70.316
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -863.461594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.461594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.158515 (E_RNA)
where:
Base-Base interactions energy: -566.171
where: short stacking energy: -238.772
Base-Backbone interact. energy: 0.931
local terms energy: -298.918998
where:
bonds (distance) C4'-P energy: -61.218
bonds (distance) P-C4' energy: -69.742
flat angles C4'-P-C4' energy: -64.414
flat angles P-C4'-P energy: -47.540
tors. eta vs tors. theta energy: -56.005
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -816.497722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.497722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.746403 (E_RNA)
where:
Base-Base interactions energy: -538.735
where: short stacking energy: -226.158
Base-Backbone interact. energy: -1.417
local terms energy: -276.594203
where:
bonds (distance) C4'-P energy: -62.295
bonds (distance) P-C4' energy: -59.047
flat angles C4'-P-C4' energy: -67.607
flat angles P-C4'-P energy: -36.865
tors. eta vs tors. theta energy: -50.780
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -781.318979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.318979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.123372 (E_RNA)
where:
Base-Base interactions energy: -518.868
where: short stacking energy: -239.478
Base-Backbone interact. energy: 0.114
local terms energy: -263.369407
where:
bonds (distance) C4'-P energy: -52.331
bonds (distance) P-C4' energy: -59.139
flat angles C4'-P-C4' energy: -63.563
flat angles P-C4'-P energy: -27.834
tors. eta vs tors. theta energy: -60.502
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -741.228064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.228064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.865413 (E_RNA)
where:
Base-Base interactions energy: -509.570
where: short stacking energy: -221.897
Base-Backbone interact. energy: -0.997
local terms energy: -231.298372
where:
bonds (distance) C4'-P energy: -48.204
bonds (distance) P-C4' energy: -48.125
flat angles C4'-P-C4' energy: -51.206
flat angles P-C4'-P energy: -42.257
tors. eta vs tors. theta energy: -41.506
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -1205.508450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.508450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.750113 (E_RNA)
where:
Base-Base interactions energy: -845.908
where: short stacking energy: -348.574
Base-Backbone interact. energy: 5.013
local terms energy: -364.854911
where:
bonds (distance) C4'-P energy: -58.163
bonds (distance) P-C4' energy: -74.471
flat angles C4'-P-C4' energy: -81.536
flat angles P-C4'-P energy: -53.349
tors. eta vs tors. theta energy: -97.336
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -1172.801546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.801546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.972534 (E_RNA)
where:
Base-Base interactions energy: -822.109
where: short stacking energy: -336.458
Base-Backbone interact. energy: 0.753
local terms energy: -351.616045
where:
bonds (distance) C4'-P energy: -71.378
bonds (distance) P-C4' energy: -63.306
flat angles C4'-P-C4' energy: -78.987
flat angles P-C4'-P energy: -46.561
tors. eta vs tors. theta energy: -91.385
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -1122.528117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.528117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.314872 (E_RNA)
where:
Base-Base interactions energy: -758.682
where: short stacking energy: -332.272
Base-Backbone interact. energy: -0.902
local terms energy: -363.730049
where:
bonds (distance) C4'-P energy: -60.584
bonds (distance) P-C4' energy: -67.375
flat angles C4'-P-C4' energy: -78.923
flat angles P-C4'-P energy: -57.608
tors. eta vs tors. theta energy: -99.241
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -1073.939623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.939623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.722392 (E_RNA)
where:
Base-Base interactions energy: -745.016
where: short stacking energy: -318.989
Base-Backbone interact. energy: -0.540
local terms energy: -329.165918
where:
bonds (distance) C4'-P energy: -60.047
bonds (distance) P-C4' energy: -67.101
flat angles C4'-P-C4' energy: -60.006
flat angles P-C4'-P energy: -57.262
tors. eta vs tors. theta energy: -84.749
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -986.463221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.463221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.017605 (E_RNA)
where:
Base-Base interactions energy: -691.399
where: short stacking energy: -296.250
Base-Backbone interact. energy: -0.609
local terms energy: -295.009484
where:
bonds (distance) C4'-P energy: -57.342
bonds (distance) P-C4' energy: -59.088
flat angles C4'-P-C4' energy: -57.505
flat angles P-C4'-P energy: -46.067
tors. eta vs tors. theta energy: -75.008
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -932.840188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.840188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.179587 (E_RNA)
where:
Base-Base interactions energy: -627.166
where: short stacking energy: -260.262
Base-Backbone interact. energy: -1.409
local terms energy: -304.604485
where:
bonds (distance) C4'-P energy: -76.014
bonds (distance) P-C4' energy: -52.762
flat angles C4'-P-C4' energy: -64.300
flat angles P-C4'-P energy: -46.220
tors. eta vs tors. theta energy: -65.308
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -844.163592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.163592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.789533 (E_RNA)
where:
Base-Base interactions energy: -557.033
where: short stacking energy: -230.526
Base-Backbone interact. energy: -1.091
local terms energy: -286.665747
where:
bonds (distance) C4'-P energy: -56.874
bonds (distance) P-C4' energy: -65.387
flat angles C4'-P-C4' energy: -64.308
flat angles P-C4'-P energy: -38.974
tors. eta vs tors. theta energy: -61.122
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -814.312405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.312405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.290658 (E_RNA)
where:
Base-Base interactions energy: -543.685
where: short stacking energy: -245.865
Base-Backbone interact. energy: 0.462
local terms energy: -272.068115
where:
bonds (distance) C4'-P energy: -51.433
bonds (distance) P-C4' energy: -59.082
flat angles C4'-P-C4' energy: -62.702
flat angles P-C4'-P energy: -41.742
tors. eta vs tors. theta energy: -57.108
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -786.282395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.282395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.161592 (E_RNA)
where:
Base-Base interactions energy: -530.218
where: short stacking energy: -221.782
Base-Backbone interact. energy: -2.219
local terms energy: -254.723875
where:
bonds (distance) C4'-P energy: -58.950
bonds (distance) P-C4' energy: -62.676
flat angles C4'-P-C4' energy: -51.415
flat angles P-C4'-P energy: -31.491
tors. eta vs tors. theta energy: -50.191
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -758.836101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.836101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.093089 (E_RNA)
where:
Base-Base interactions energy: -529.406
where: short stacking energy: -205.857
Base-Backbone interact. energy: 1.771
local terms energy: -232.170963
where:
bonds (distance) C4'-P energy: -47.475
bonds (distance) P-C4' energy: -61.647
flat angles C4'-P-C4' energy: -59.162
flat angles P-C4'-P energy: -29.553
tors. eta vs tors. theta energy: -34.334
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -1208.179071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.179071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.330958 (E_RNA)
where:
Base-Base interactions energy: -854.187
where: short stacking energy: -336.485
Base-Backbone interact. energy: -1.789
local terms energy: -352.355539
where:
bonds (distance) C4'-P energy: -60.710
bonds (distance) P-C4' energy: -65.689
flat angles C4'-P-C4' energy: -71.834
flat angles P-C4'-P energy: -56.687
tors. eta vs tors. theta energy: -97.435
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -1205.550186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.550186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.989384 (E_RNA)
where:
Base-Base interactions energy: -851.994
where: short stacking energy: -334.486
Base-Backbone interact. energy: -0.813
local terms energy: -353.182219
where:
bonds (distance) C4'-P energy: -66.174
bonds (distance) P-C4' energy: -72.423
flat angles C4'-P-C4' energy: -70.387
flat angles P-C4'-P energy: -50.333
tors. eta vs tors. theta energy: -93.866
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -1112.893028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.893028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.266703 (E_RNA)
where:
Base-Base interactions energy: -765.340
where: short stacking energy: -342.466
Base-Backbone interact. energy: -1.157
local terms energy: -346.769866
where:
bonds (distance) C4'-P energy: -62.174
bonds (distance) P-C4' energy: -70.174
flat angles C4'-P-C4' energy: -76.118
flat angles P-C4'-P energy: -44.613
tors. eta vs tors. theta energy: -93.691
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -1101.369746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.369746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.089860 (E_RNA)
where:
Base-Base interactions energy: -759.255
where: short stacking energy: -334.114
Base-Backbone interact. energy: -0.799
local terms energy: -342.036079
where:
bonds (distance) C4'-P energy: -61.800
bonds (distance) P-C4' energy: -66.489
flat angles C4'-P-C4' energy: -74.392
flat angles P-C4'-P energy: -41.410
tors. eta vs tors. theta energy: -97.944
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -1013.119327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.119327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.343514 (E_RNA)
where:
Base-Base interactions energy: -698.596
where: short stacking energy: -304.918
Base-Backbone interact. energy: 3.098
local terms energy: -317.845899
where:
bonds (distance) C4'-P energy: -60.598
bonds (distance) P-C4' energy: -62.633
flat angles C4'-P-C4' energy: -69.668
flat angles P-C4'-P energy: -32.191
tors. eta vs tors. theta energy: -92.756
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -936.240750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.240750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.687628 (E_RNA)
where:
Base-Base interactions energy: -645.306
where: short stacking energy: -268.947
Base-Backbone interact. energy: -0.092
local terms energy: -291.289778
where:
bonds (distance) C4'-P energy: -54.258
bonds (distance) P-C4' energy: -56.830
flat angles C4'-P-C4' energy: -68.587
flat angles P-C4'-P energy: -45.858
tors. eta vs tors. theta energy: -65.757
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -844.954380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.954380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.668277 (E_RNA)
where:
Base-Base interactions energy: -548.508
where: short stacking energy: -245.810
Base-Backbone interact. energy: 0.465
local terms energy: -297.625942
where:
bonds (distance) C4'-P energy: -55.301
bonds (distance) P-C4' energy: -72.718
flat angles C4'-P-C4' energy: -51.428
flat angles P-C4'-P energy: -49.534
tors. eta vs tors. theta energy: -68.645
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -823.021681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.021681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.309667 (E_RNA)
where:
Base-Base interactions energy: -546.025
where: short stacking energy: -236.442
Base-Backbone interact. energy: 5.372
local terms energy: -282.656649
where:
bonds (distance) C4'-P energy: -63.802
bonds (distance) P-C4' energy: -59.977
flat angles C4'-P-C4' energy: -50.285
flat angles P-C4'-P energy: -47.702
tors. eta vs tors. theta energy: -60.890
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -802.288483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.288483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.308318 (E_RNA)
where:
Base-Base interactions energy: -515.079
where: short stacking energy: -234.370
Base-Backbone interact. energy: 0.677
local terms energy: -288.905617
where:
bonds (distance) C4'-P energy: -69.372
bonds (distance) P-C4' energy: -61.489
flat angles C4'-P-C4' energy: -60.905
flat angles P-C4'-P energy: -37.816
tors. eta vs tors. theta energy: -59.324
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -755.825165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.825165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.522449 (E_RNA)
where:
Base-Base interactions energy: -508.985
where: short stacking energy: -224.949
Base-Backbone interact. energy: 0.111
local terms energy: -247.648509
where:
bonds (distance) C4'-P energy: -50.745
bonds (distance) P-C4' energy: -45.468
flat angles C4'-P-C4' energy: -60.643
flat angles P-C4'-P energy: -38.275
tors. eta vs tors. theta energy: -52.517
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -1214.854123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.854123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.105354 (E_RNA)
where:
Base-Base interactions energy: -863.535
where: short stacking energy: -343.443
Base-Backbone interact. energy: -1.388
local terms energy: -350.182117
where:
bonds (distance) C4'-P energy: -64.358
bonds (distance) P-C4' energy: -65.971
flat angles C4'-P-C4' energy: -79.211
flat angles P-C4'-P energy: -51.946
tors. eta vs tors. theta energy: -88.696
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -1193.710843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.710843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.778070 (E_RNA)
where:
Base-Base interactions energy: -862.173
where: short stacking energy: -351.703
Base-Backbone interact. energy: 1.360
local terms energy: -332.965317
where:
bonds (distance) C4'-P energy: -57.286
bonds (distance) P-C4' energy: -56.711
flat angles C4'-P-C4' energy: -71.487
flat angles P-C4'-P energy: -54.624
tors. eta vs tors. theta energy: -92.857
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -1113.042519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.042519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.340367 (E_RNA)
where:
Base-Base interactions energy: -751.886
where: short stacking energy: -325.453
Base-Backbone interact. energy: 0.006
local terms energy: -361.460586
where:
bonds (distance) C4'-P energy: -58.468
bonds (distance) P-C4' energy: -76.698
flat angles C4'-P-C4' energy: -78.235
flat angles P-C4'-P energy: -53.794
tors. eta vs tors. theta energy: -94.266
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -1089.462138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.462138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.172840 (E_RNA)
where:
Base-Base interactions energy: -762.955
where: short stacking energy: -349.509
Base-Backbone interact. energy: -0.736
local terms energy: -326.482472
where:
bonds (distance) C4'-P energy: -66.168
bonds (distance) P-C4' energy: -47.846
flat angles C4'-P-C4' energy: -66.995
flat angles P-C4'-P energy: -45.371
tors. eta vs tors. theta energy: -100.102
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -993.883168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.883168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.555205 (E_RNA)
where:
Base-Base interactions energy: -683.265
where: short stacking energy: -301.917
Base-Backbone interact. energy: -0.449
local terms energy: -310.841304
where:
bonds (distance) C4'-P energy: -61.994
bonds (distance) P-C4' energy: -55.401
flat angles C4'-P-C4' energy: -72.490
flat angles P-C4'-P energy: -39.675
tors. eta vs tors. theta energy: -81.280
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -945.423708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.423708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.158098 (E_RNA)
where:
Base-Base interactions energy: -638.568
where: short stacking energy: -275.388
Base-Backbone interact. energy: -0.961
local terms energy: -306.629296
where:
bonds (distance) C4'-P energy: -57.792
bonds (distance) P-C4' energy: -59.489
flat angles C4'-P-C4' energy: -71.602
flat angles P-C4'-P energy: -45.598
tors. eta vs tors. theta energy: -72.148
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -849.537907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.537907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.841102 (E_RNA)
where:
Base-Base interactions energy: -561.450
where: short stacking energy: -253.967
Base-Backbone interact. energy: 1.750
local terms energy: -290.141383
where:
bonds (distance) C4'-P energy: -55.371
bonds (distance) P-C4' energy: -65.085
flat angles C4'-P-C4' energy: -62.729
flat angles P-C4'-P energy: -39.559
tors. eta vs tors. theta energy: -67.397
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -803.078690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.078690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.406943 (E_RNA)
where:
Base-Base interactions energy: -542.794
where: short stacking energy: -240.368
Base-Backbone interact. energy: 0.357
local terms energy: -260.970785
where:
bonds (distance) C4'-P energy: -62.010
bonds (distance) P-C4' energy: -64.711
flat angles C4'-P-C4' energy: -58.855
flat angles P-C4'-P energy: -32.812
tors. eta vs tors. theta energy: -42.583
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -785.795260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.795260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.361482 (E_RNA)
where:
Base-Base interactions energy: -521.836
where: short stacking energy: -230.785
Base-Backbone interact. energy: -1.187
local terms energy: -263.338463
where:
bonds (distance) C4'-P energy: -47.564
bonds (distance) P-C4' energy: -50.378
flat angles C4'-P-C4' energy: -74.491
flat angles P-C4'-P energy: -35.280
tors. eta vs tors. theta energy: -55.625
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -758.366191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.366191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.724061 (E_RNA)
where:
Base-Base interactions energy: -514.494
where: short stacking energy: -209.322
Base-Backbone interact. energy: -1.051
local terms energy: -244.179302
where:
bonds (distance) C4'-P energy: -43.130
bonds (distance) P-C4' energy: -55.331
flat angles C4'-P-C4' energy: -60.554
flat angles P-C4'-P energy: -35.306
tors. eta vs tors. theta energy: -49.858
Dist. restrs. and SS energy: 1.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -1214.383411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.383411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.602171 (E_RNA)
where:
Base-Base interactions energy: -849.408
where: short stacking energy: -347.360
Base-Backbone interact. energy: -2.548
local terms energy: -362.645899
where:
bonds (distance) C4'-P energy: -67.925
bonds (distance) P-C4' energy: -67.764
flat angles C4'-P-C4' energy: -80.098
flat angles P-C4'-P energy: -53.477
tors. eta vs tors. theta energy: -93.383
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -1190.356492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.356492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.732663 (E_RNA)
where:
Base-Base interactions energy: -829.576
where: short stacking energy: -340.079
Base-Backbone interact. energy: -2.517
local terms energy: -358.639377
where:
bonds (distance) C4'-P energy: -67.941
bonds (distance) P-C4' energy: -65.578
flat angles C4'-P-C4' energy: -71.831
flat angles P-C4'-P energy: -56.816
tors. eta vs tors. theta energy: -96.473
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -1141.319067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.319067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.710938 (E_RNA)
where:
Base-Base interactions energy: -778.209
where: short stacking energy: -340.332
Base-Backbone interact. energy: -1.186
local terms energy: -362.315519
where:
bonds (distance) C4'-P energy: -70.161
bonds (distance) P-C4' energy: -66.632
flat angles C4'-P-C4' energy: -68.156
flat angles P-C4'-P energy: -58.925
tors. eta vs tors. theta energy: -98.441
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -1107.267819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.267819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.060562 (E_RNA)
where:
Base-Base interactions energy: -767.347
where: short stacking energy: -344.100
Base-Backbone interact. energy: 0.620
local terms energy: -341.334049
where:
bonds (distance) C4'-P energy: -57.836
bonds (distance) P-C4' energy: -60.669
flat angles C4'-P-C4' energy: -80.421
flat angles P-C4'-P energy: -42.702
tors. eta vs tors. theta energy: -99.705
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -987.955116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.955116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.291590 (E_RNA)
where:
Base-Base interactions energy: -690.620
where: short stacking energy: -305.589
Base-Backbone interact. energy: -0.180
local terms energy: -297.492039
where:
bonds (distance) C4'-P energy: -57.082
bonds (distance) P-C4' energy: -47.729
flat angles C4'-P-C4' energy: -75.089
flat angles P-C4'-P energy: -38.942
tors. eta vs tors. theta energy: -78.650
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -960.833872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.833872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.131967 (E_RNA)
where:
Base-Base interactions energy: -672.709
where: short stacking energy: -284.254
Base-Backbone interact. energy: -1.202
local terms energy: -287.221026
where:
bonds (distance) C4'-P energy: -54.970
bonds (distance) P-C4' energy: -51.635
flat angles C4'-P-C4' energy: -65.769
flat angles P-C4'-P energy: -45.250
tors. eta vs tors. theta energy: -69.598
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -823.755132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.755132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.317854 (E_RNA)
where:
Base-Base interactions energy: -551.120
where: short stacking energy: -234.475
Base-Backbone interact. energy: 0.486
local terms energy: -273.683745
where:
bonds (distance) C4'-P energy: -52.406
bonds (distance) P-C4' energy: -61.489
flat angles C4'-P-C4' energy: -65.902
flat angles P-C4'-P energy: -42.155
tors. eta vs tors. theta energy: -51.732
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -799.186983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.186983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.264595 (E_RNA)
where:
Base-Base interactions energy: -525.764
where: short stacking energy: -237.674
Base-Backbone interact. energy: -1.631
local terms energy: -272.870469
where:
bonds (distance) C4'-P energy: -47.163
bonds (distance) P-C4' energy: -51.486
flat angles C4'-P-C4' energy: -68.632
flat angles P-C4'-P energy: -41.632
tors. eta vs tors. theta energy: -63.957
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -772.769219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.769219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.222689 (E_RNA)
where:
Base-Base interactions energy: -510.634
where: short stacking energy: -217.955
Base-Backbone interact. energy: -0.252
local terms energy: -265.906334
where:
bonds (distance) C4'-P energy: -46.835
bonds (distance) P-C4' energy: -72.706
flat angles C4'-P-C4' energy: -64.853
flat angles P-C4'-P energy: -38.718
tors. eta vs tors. theta energy: -42.795
Dist. restrs. and SS energy: 2.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -755.445986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.445986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.877962 (E_RNA)
where:
Base-Base interactions energy: -511.124
where: short stacking energy: -217.576
Base-Backbone interact. energy: 0.505
local terms energy: -245.259125
where:
bonds (distance) C4'-P energy: -58.522
bonds (distance) P-C4' energy: -58.423
flat angles C4'-P-C4' energy: -58.799
flat angles P-C4'-P energy: -25.631
tors. eta vs tors. theta energy: -43.884
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -1213.713625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.713625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.167903 (E_RNA)
where:
Base-Base interactions energy: -843.224
where: short stacking energy: -343.489
Base-Backbone interact. energy: -1.686
local terms energy: -369.257709
where:
bonds (distance) C4'-P energy: -68.276
bonds (distance) P-C4' energy: -70.163
flat angles C4'-P-C4' energy: -78.804
flat angles P-C4'-P energy: -59.346
tors. eta vs tors. theta energy: -92.669
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -1198.156786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.156786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.845072 (E_RNA)
where:
Base-Base interactions energy: -837.976
where: short stacking energy: -327.741
Base-Backbone interact. energy: 0.254
local terms energy: -361.123333
where:
bonds (distance) C4'-P energy: -64.908
bonds (distance) P-C4' energy: -74.620
flat angles C4'-P-C4' energy: -79.424
flat angles P-C4'-P energy: -47.522
tors. eta vs tors. theta energy: -94.649
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -1121.549280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.549280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.158290 (E_RNA)
where:
Base-Base interactions energy: -779.058
where: short stacking energy: -333.800
Base-Backbone interact. energy: -0.303
local terms energy: -342.797136
where:
bonds (distance) C4'-P energy: -52.643
bonds (distance) P-C4' energy: -67.978
flat angles C4'-P-C4' energy: -77.593
flat angles P-C4'-P energy: -54.619
tors. eta vs tors. theta energy: -89.965
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -1086.098880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.098880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.098934 (E_RNA)
where:
Base-Base interactions energy: -752.335
where: short stacking energy: -336.071
Base-Backbone interact. energy: -1.631
local terms energy: -333.133383
where:
bonds (distance) C4'-P energy: -53.358
bonds (distance) P-C4' energy: -67.536
flat angles C4'-P-C4' energy: -71.992
flat angles P-C4'-P energy: -46.166
tors. eta vs tors. theta energy: -94.081
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -1000.335395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.335395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.624353 (E_RNA)
where:
Base-Base interactions energy: -691.375
where: short stacking energy: -299.711
Base-Backbone interact. energy: 0.543
local terms energy: -309.792666
where:
bonds (distance) C4'-P energy: -60.633
bonds (distance) P-C4' energy: -52.343
flat angles C4'-P-C4' energy: -70.116
flat angles P-C4'-P energy: -55.177
tors. eta vs tors. theta energy: -71.524
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -954.675991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.675991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.162743 (E_RNA)
where:
Base-Base interactions energy: -641.318
where: short stacking energy: -272.127
Base-Backbone interact. energy: -1.528
local terms energy: -312.316556
where:
bonds (distance) C4'-P energy: -56.549
bonds (distance) P-C4' energy: -65.464
flat angles C4'-P-C4' energy: -70.967
flat angles P-C4'-P energy: -50.322
tors. eta vs tors. theta energy: -69.014
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -857.753665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.753665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.089733 (E_RNA)
where:
Base-Base interactions energy: -569.735
where: short stacking energy: -249.918
Base-Backbone interact. energy: -0.477
local terms energy: -287.877862
where:
bonds (distance) C4'-P energy: -57.256
bonds (distance) P-C4' energy: -55.185
flat angles C4'-P-C4' energy: -69.758
flat angles P-C4'-P energy: -38.021
tors. eta vs tors. theta energy: -67.658
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -813.953995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.953995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.658582 (E_RNA)
where:
Base-Base interactions energy: -548.909
where: short stacking energy: -237.628
Base-Backbone interact. energy: -1.115
local terms energy: -264.931397
where:
bonds (distance) C4'-P energy: -54.807
bonds (distance) P-C4' energy: -55.372
flat angles C4'-P-C4' energy: -71.356
flat angles P-C4'-P energy: -36.151
tors. eta vs tors. theta energy: -47.245
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -778.529202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.529202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.400190 (E_RNA)
where:
Base-Base interactions energy: -525.581
where: short stacking energy: -223.812
Base-Backbone interact. energy: 2.736
local terms energy: -256.554889
where:
bonds (distance) C4'-P energy: -61.095
bonds (distance) P-C4' energy: -48.635
flat angles C4'-P-C4' energy: -58.727
flat angles P-C4'-P energy: -33.331
tors. eta vs tors. theta energy: -54.767
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -790.884058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.884058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.457811 (E_RNA)
where:
Base-Base interactions energy: -541.657
where: short stacking energy: -205.446
Base-Backbone interact. energy: 0.940
local terms energy: -250.740756
where:
bonds (distance) C4'-P energy: -39.868
bonds (distance) P-C4' energy: -49.416
flat angles C4'-P-C4' energy: -66.376
flat angles P-C4'-P energy: -47.872
tors. eta vs tors. theta energy: -47.208
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -1198.577806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.577806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.082040 (E_RNA)
where:
Base-Base interactions energy: -840.068
where: short stacking energy: -346.677
Base-Backbone interact. energy: 3.692
local terms energy: -362.706682
where:
bonds (distance) C4'-P energy: -72.138
bonds (distance) P-C4' energy: -70.780
flat angles C4'-P-C4' energy: -77.384
flat angles P-C4'-P energy: -46.495
tors. eta vs tors. theta energy: -95.909
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -1203.705933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.705933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.956128 (E_RNA)
where:
Base-Base interactions energy: -838.456
where: short stacking energy: -332.957
Base-Backbone interact. energy: -1.264
local terms energy: -364.235556
where:
bonds (distance) C4'-P energy: -69.695
bonds (distance) P-C4' energy: -66.229
flat angles C4'-P-C4' energy: -73.294
flat angles P-C4'-P energy: -59.547
tors. eta vs tors. theta energy: -95.470
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -1115.410465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.410465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.733839 (E_RNA)
where:
Base-Base interactions energy: -767.466
where: short stacking energy: -330.525
Base-Backbone interact. energy: -1.863
local terms energy: -346.404333
where:
bonds (distance) C4'-P energy: -61.389
bonds (distance) P-C4' energy: -68.455
flat angles C4'-P-C4' energy: -71.491
flat angles P-C4'-P energy: -52.845
tors. eta vs tors. theta energy: -92.224
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -1103.044832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.044832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.312687 (E_RNA)
where:
Base-Base interactions energy: -768.545
where: short stacking energy: -327.310
Base-Backbone interact. energy: -0.382
local terms energy: -334.386047
where:
bonds (distance) C4'-P energy: -64.769
bonds (distance) P-C4' energy: -66.477
flat angles C4'-P-C4' energy: -73.259
flat angles P-C4'-P energy: -36.827
tors. eta vs tors. theta energy: -93.055
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -987.808338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.808338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.035361 (E_RNA)
where:
Base-Base interactions energy: -683.539
where: short stacking energy: -284.938
Base-Backbone interact. energy: -0.074
local terms energy: -305.057410
where:
bonds (distance) C4'-P energy: -63.081
bonds (distance) P-C4' energy: -62.236
flat angles C4'-P-C4' energy: -68.959
flat angles P-C4'-P energy: -30.752
tors. eta vs tors. theta energy: -80.030
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -945.360989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.360989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.604207 (E_RNA)
where:
Base-Base interactions energy: -657.709
where: short stacking energy: -270.888
Base-Backbone interact. energy: -1.858
local terms energy: -286.037518
where:
bonds (distance) C4'-P energy: -65.575
bonds (distance) P-C4' energy: -64.196
flat angles C4'-P-C4' energy: -49.811
flat angles P-C4'-P energy: -42.574
tors. eta vs tors. theta energy: -63.881
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -872.230725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.230725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.845773 (E_RNA)
where:
Base-Base interactions energy: -564.114
where: short stacking energy: -263.389
Base-Backbone interact. energy: -2.509
local terms energy: -306.222507
where:
bonds (distance) C4'-P energy: -53.171
bonds (distance) P-C4' energy: -68.942
flat angles C4'-P-C4' energy: -70.605
flat angles P-C4'-P energy: -48.426
tors. eta vs tors. theta energy: -65.079
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -802.372737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.372737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.812132 (E_RNA)
where:
Base-Base interactions energy: -536.067
where: short stacking energy: -239.474
Base-Backbone interact. energy: 0.381
local terms energy: -267.125879
where:
bonds (distance) C4'-P energy: -58.653
bonds (distance) P-C4' energy: -58.183
flat angles C4'-P-C4' energy: -58.231
flat angles P-C4'-P energy: -38.629
tors. eta vs tors. theta energy: -53.429
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -769.001490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.001490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.384162 (E_RNA)
where:
Base-Base interactions energy: -509.042
where: short stacking energy: -218.407
Base-Backbone interact. energy: -0.919
local terms energy: -260.423098
where:
bonds (distance) C4'-P energy: -50.664
bonds (distance) P-C4' energy: -57.380
flat angles C4'-P-C4' energy: -59.488
flat angles P-C4'-P energy: -46.600
tors. eta vs tors. theta energy: -46.291
Dist. restrs. and SS energy: 1.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -778.598822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.598822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.911721 (E_RNA)
where:
Base-Base interactions energy: -531.452
where: short stacking energy: -223.496
Base-Backbone interact. energy: -0.215
local terms energy: -247.244638
where:
bonds (distance) C4'-P energy: -44.403
bonds (distance) P-C4' energy: -49.830
flat angles C4'-P-C4' energy: -54.648
flat angles P-C4'-P energy: -41.014
tors. eta vs tors. theta energy: -57.349
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -1208.337489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.337489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.789227 (E_RNA)
where:
Base-Base interactions energy: -847.621
where: short stacking energy: -330.187
Base-Backbone interact. energy: -0.329
local terms energy: -360.839049
where:
bonds (distance) C4'-P energy: -65.177
bonds (distance) P-C4' energy: -71.710
flat angles C4'-P-C4' energy: -74.596
flat angles P-C4'-P energy: -57.034
tors. eta vs tors. theta energy: -92.322
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -1245.364573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.364573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.477318 (E_RNA)
where:
Base-Base interactions energy: -876.437
where: short stacking energy: -335.672
Base-Backbone interact. energy: 0.117
local terms energy: -369.157349
where:
bonds (distance) C4'-P energy: -72.963
bonds (distance) P-C4' energy: -70.588
flat angles C4'-P-C4' energy: -80.770
flat angles P-C4'-P energy: -49.788
tors. eta vs tors. theta energy: -95.048
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -1116.497016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.497016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.923792 (E_RNA)
where:
Base-Base interactions energy: -784.108
where: short stacking energy: -311.049
Base-Backbone interact. energy: -0.850
local terms energy: -331.965847
where:
bonds (distance) C4'-P energy: -55.906
bonds (distance) P-C4' energy: -67.108
flat angles C4'-P-C4' energy: -73.961
flat angles P-C4'-P energy: -47.386
tors. eta vs tors. theta energy: -87.605
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -1067.953771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.953771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.367839 (E_RNA)
where:
Base-Base interactions energy: -728.381
where: short stacking energy: -306.143
Base-Backbone interact. energy: 0.201
local terms energy: -340.187965
where:
bonds (distance) C4'-P energy: -62.947
bonds (distance) P-C4' energy: -66.373
flat angles C4'-P-C4' energy: -67.621
flat angles P-C4'-P energy: -57.304
tors. eta vs tors. theta energy: -85.943
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -1026.546502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.546502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.143714 (E_RNA)
where:
Base-Base interactions energy: -714.787
where: short stacking energy: -316.008
Base-Backbone interact. energy: -0.278
local terms energy: -313.843788
where:
bonds (distance) C4'-P energy: -52.087
bonds (distance) P-C4' energy: -64.218
flat angles C4'-P-C4' energy: -67.074
flat angles P-C4'-P energy: -41.141
tors. eta vs tors. theta energy: -89.324
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -940.160651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.160651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.663252 (E_RNA)
where:
Base-Base interactions energy: -664.821
where: short stacking energy: -281.249
Base-Backbone interact. energy: 5.040
local terms energy: -280.881721
where:
bonds (distance) C4'-P energy: -51.484
bonds (distance) P-C4' energy: -54.330
flat angles C4'-P-C4' energy: -66.977
flat angles P-C4'-P energy: -49.964
tors. eta vs tors. theta energy: -58.127
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -829.582661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.582661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.384044 (E_RNA)
where:
Base-Base interactions energy: -556.698
where: short stacking energy: -238.889
Base-Backbone interact. energy: -0.480
local terms energy: -273.205613
where:
bonds (distance) C4'-P energy: -58.505
bonds (distance) P-C4' energy: -58.233
flat angles C4'-P-C4' energy: -60.044
flat angles P-C4'-P energy: -34.232
tors. eta vs tors. theta energy: -62.192
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -793.349154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.349154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.704500 (E_RNA)
where:
Base-Base interactions energy: -520.320
where: short stacking energy: -228.107
Base-Backbone interact. energy: -0.841
local terms energy: -272.543953
where:
bonds (distance) C4'-P energy: -55.893
bonds (distance) P-C4' energy: -56.135
flat angles C4'-P-C4' energy: -63.682
flat angles P-C4'-P energy: -46.683
tors. eta vs tors. theta energy: -50.151
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -782.818046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.818046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.999164 (E_RNA)
where:
Base-Base interactions energy: -518.791
where: short stacking energy: -229.114
Base-Backbone interact. energy: -0.393
local terms energy: -267.998938
where:
bonds (distance) C4'-P energy: -56.319
bonds (distance) P-C4' energy: -57.766
flat angles C4'-P-C4' energy: -53.071
flat angles P-C4'-P energy: -45.825
tors. eta vs tors. theta energy: -55.018
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.183 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -763.646843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.646843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.540925 (E_RNA)
where:
Base-Base interactions energy: -506.999
where: short stacking energy: -216.701
Base-Backbone interact. energy: 1.737
local terms energy: -259.278418
where:
bonds (distance) C4'-P energy: -57.442
bonds (distance) P-C4' energy: -51.668
flat angles C4'-P-C4' energy: -54.242
flat angles P-C4'-P energy: -38.614
tors. eta vs tors. theta energy: -57.312
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -1197.843186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.843186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.089197 (E_RNA)
where:
Base-Base interactions energy: -833.105
where: short stacking energy: -335.653
Base-Backbone interact. energy: -0.891
local terms energy: -364.092463
where:
bonds (distance) C4'-P energy: -68.955
bonds (distance) P-C4' energy: -67.285
flat angles C4'-P-C4' energy: -78.974
flat angles P-C4'-P energy: -57.670
tors. eta vs tors. theta energy: -91.208
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -1216.263996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.263996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.613921 (E_RNA)
where:
Base-Base interactions energy: -851.815
where: short stacking energy: -318.694
Base-Backbone interact. energy: -1.362
local terms energy: -363.436782
where:
bonds (distance) C4'-P energy: -68.776
bonds (distance) P-C4' energy: -64.888
flat angles C4'-P-C4' energy: -79.536
flat angles P-C4'-P energy: -55.770
tors. eta vs tors. theta energy: -94.468
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -1133.000657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.000657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.685489 (E_RNA)
where:
Base-Base interactions energy: -781.762
where: short stacking energy: -333.262
Base-Backbone interact. energy: -0.741
local terms energy: -351.182118
where:
bonds (distance) C4'-P energy: -70.688
bonds (distance) P-C4' energy: -66.811
flat angles C4'-P-C4' energy: -73.219
flat angles P-C4'-P energy: -52.069
tors. eta vs tors. theta energy: -88.395
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -1068.144864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.144864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.304163 (E_RNA)
where:
Base-Base interactions energy: -724.153
where: short stacking energy: -324.225
Base-Backbone interact. energy: -0.756
local terms energy: -343.394603
where:
bonds (distance) C4'-P energy: -54.932
bonds (distance) P-C4' energy: -68.186
flat angles C4'-P-C4' energy: -68.167
flat angles P-C4'-P energy: -50.184
tors. eta vs tors. theta energy: -101.925
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -1019.387644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.387644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.913945 (E_RNA)
where:
Base-Base interactions energy: -702.492
where: short stacking energy: -306.139
Base-Backbone interact. energy: -0.069
local terms energy: -317.353435
where:
bonds (distance) C4'-P energy: -63.053
bonds (distance) P-C4' energy: -60.541
flat angles C4'-P-C4' energy: -72.522
flat angles P-C4'-P energy: -42.003
tors. eta vs tors. theta energy: -79.234
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -925.823670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.823670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.721672 (E_RNA)
where:
Base-Base interactions energy: -660.139
where: short stacking energy: -281.325
Base-Backbone interact. energy: 0.079
local terms energy: -266.661701
where:
bonds (distance) C4'-P energy: -52.918
bonds (distance) P-C4' energy: -53.083
flat angles C4'-P-C4' energy: -58.045
flat angles P-C4'-P energy: -41.854
tors. eta vs tors. theta energy: -60.762
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -838.939193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.939193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.198652 (E_RNA)
where:
Base-Base interactions energy: -564.172
where: short stacking energy: -256.324
Base-Backbone interact. energy: -1.108
local terms energy: -273.918432
where:
bonds (distance) C4'-P energy: -49.721
bonds (distance) P-C4' energy: -57.359
flat angles C4'-P-C4' energy: -59.394
flat angles P-C4'-P energy: -42.634
tors. eta vs tors. theta energy: -64.811
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -803.462960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.462960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.916389 (E_RNA)
where:
Base-Base interactions energy: -542.031
where: short stacking energy: -234.861
Base-Backbone interact. energy: -1.327
local terms energy: -260.558875
where:
bonds (distance) C4'-P energy: -56.716
bonds (distance) P-C4' energy: -59.447
flat angles C4'-P-C4' energy: -65.893
flat angles P-C4'-P energy: -35.210
tors. eta vs tors. theta energy: -43.293
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -788.342722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.342722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.317876 (E_RNA)
where:
Base-Base interactions energy: -542.697
where: short stacking energy: -250.880
Base-Backbone interact. energy: -0.746
local terms energy: -245.874845
where:
bonds (distance) C4'-P energy: -49.932
bonds (distance) P-C4' energy: -48.742
flat angles C4'-P-C4' energy: -60.557
flat angles P-C4'-P energy: -25.550
tors. eta vs tors. theta energy: -61.094
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -821.755986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.755986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.187359 (E_RNA)
where:
Base-Base interactions energy: -540.556
where: short stacking energy: -239.962
Base-Backbone interact. energy: -1.149
local terms energy: -280.767581
where:
bonds (distance) C4'-P energy: -63.079
bonds (distance) P-C4' energy: -46.412
flat angles C4'-P-C4' energy: -71.302
flat angles P-C4'-P energy: -49.644
tors. eta vs tors. theta energy: -50.331
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -1206.037178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.037178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.778338 (E_RNA)
where:
Base-Base interactions energy: -839.172
where: short stacking energy: -332.145
Base-Backbone interact. energy: -1.686
local terms energy: -365.920127
where:
bonds (distance) C4'-P energy: -66.562
bonds (distance) P-C4' energy: -74.158
flat angles C4'-P-C4' energy: -79.452
flat angles P-C4'-P energy: -52.911
tors. eta vs tors. theta energy: -92.837
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -1226.407440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.407440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.605632 (E_RNA)
where:
Base-Base interactions energy: -882.009
where: short stacking energy: -332.111
Base-Backbone interact. energy: -1.359
local terms energy: -343.237351
where:
bonds (distance) C4'-P energy: -55.625
bonds (distance) P-C4' energy: -78.465
flat angles C4'-P-C4' energy: -67.107
flat angles P-C4'-P energy: -51.724
tors. eta vs tors. theta energy: -90.317
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -1102.247359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.247359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.842899 (E_RNA)
where:
Base-Base interactions energy: -793.383
where: short stacking energy: -324.216
Base-Backbone interact. energy: 0.279
local terms energy: -309.738976
where:
bonds (distance) C4'-P energy: -60.262
bonds (distance) P-C4' energy: -56.857
flat angles C4'-P-C4' energy: -72.723
flat angles P-C4'-P energy: -48.140
tors. eta vs tors. theta energy: -71.757
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -1085.127592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.127592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.594504 (E_RNA)
where:
Base-Base interactions energy: -754.249
where: short stacking energy: -337.612
Base-Backbone interact. energy: -0.538
local terms energy: -330.807838
where:
bonds (distance) C4'-P energy: -59.665
bonds (distance) P-C4' energy: -61.689
flat angles C4'-P-C4' energy: -70.020
flat angles P-C4'-P energy: -46.793
tors. eta vs tors. theta energy: -92.642
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -1024.877816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.877816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.128119 (E_RNA)
where:
Base-Base interactions energy: -698.707
where: short stacking energy: -310.555
Base-Backbone interact. energy: -0.309
local terms energy: -326.111382
where:
bonds (distance) C4'-P energy: -58.824
bonds (distance) P-C4' energy: -72.396
flat angles C4'-P-C4' energy: -69.075
flat angles P-C4'-P energy: -43.765
tors. eta vs tors. theta energy: -82.051
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -941.355534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.355534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.906171 (E_RNA)
where:
Base-Base interactions energy: -653.909
where: short stacking energy: -286.200
Base-Backbone interact. energy: 0.344
local terms energy: -288.340509
where:
bonds (distance) C4'-P energy: -59.320
bonds (distance) P-C4' energy: -62.119
flat angles C4'-P-C4' energy: -54.596
flat angles P-C4'-P energy: -38.929
tors. eta vs tors. theta energy: -73.377
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -842.865257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.865257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.580649 (E_RNA)
where:
Base-Base interactions energy: -563.589
where: short stacking energy: -263.961
Base-Backbone interact. energy: -0.383
local terms energy: -279.608237
where:
bonds (distance) C4'-P energy: -59.823
bonds (distance) P-C4' energy: -54.895
flat angles C4'-P-C4' energy: -61.294
flat angles P-C4'-P energy: -40.442
tors. eta vs tors. theta energy: -63.154
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -815.208608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.208608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.995471 (E_RNA)
where:
Base-Base interactions energy: -546.517
where: short stacking energy: -256.343
Base-Backbone interact. energy: -0.817
local terms energy: -268.661574
where:
bonds (distance) C4'-P energy: -53.782
bonds (distance) P-C4' energy: -59.055
flat angles C4'-P-C4' energy: -59.156
flat angles P-C4'-P energy: -34.150
tors. eta vs tors. theta energy: -62.518
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -768.035796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.035796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.858837 (E_RNA)
where:
Base-Base interactions energy: -510.884
where: short stacking energy: -211.643
Base-Backbone interact. energy: 0.340
local terms energy: -258.314663
where:
bonds (distance) C4'-P energy: -51.772
bonds (distance) P-C4' energy: -36.800
flat angles C4'-P-C4' energy: -67.312
flat angles P-C4'-P energy: -53.004
tors. eta vs tors. theta energy: -49.426
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -801.079047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.079047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.570251 (E_RNA)
where:
Base-Base interactions energy: -537.671
where: short stacking energy: -240.111
Base-Backbone interact. energy: 1.304
local terms energy: -265.203545
where:
bonds (distance) C4'-P energy: -55.356
bonds (distance) P-C4' energy: -56.608
flat angles C4'-P-C4' energy: -68.244
flat angles P-C4'-P energy: -30.490
tors. eta vs tors. theta energy: -54.506
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -1193.289266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.289266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.885405 (E_RNA)
where:
Base-Base interactions energy: -834.021
where: short stacking energy: -349.846
Base-Backbone interact. energy: -1.327
local terms energy: -358.537354
where:
bonds (distance) C4'-P energy: -67.910
bonds (distance) P-C4' energy: -69.227
flat angles C4'-P-C4' energy: -75.621
flat angles P-C4'-P energy: -47.738
tors. eta vs tors. theta energy: -98.043
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -1201.401203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.401203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.783547 (E_RNA)
where:
Base-Base interactions energy: -858.979
where: short stacking energy: -343.194
Base-Backbone interact. energy: -1.088
local terms energy: -341.716816
where:
bonds (distance) C4'-P energy: -61.567
bonds (distance) P-C4' energy: -69.080
flat angles C4'-P-C4' energy: -74.061
flat angles P-C4'-P energy: -44.201
tors. eta vs tors. theta energy: -92.807
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -1104.376407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.376407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.796934 (E_RNA)
where:
Base-Base interactions energy: -759.337
where: short stacking energy: -331.348
Base-Backbone interact. energy: -0.274
local terms energy: -345.185471
where:
bonds (distance) C4'-P energy: -63.583
bonds (distance) P-C4' energy: -72.533
flat angles C4'-P-C4' energy: -70.125
flat angles P-C4'-P energy: -46.810
tors. eta vs tors. theta energy: -92.134
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -1044.179000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.179000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.514927 (E_RNA)
where:
Base-Base interactions energy: -700.601
where: short stacking energy: -293.338
Base-Backbone interact. energy: -0.835
local terms energy: -343.078670
where:
bonds (distance) C4'-P energy: -63.048
bonds (distance) P-C4' energy: -67.035
flat angles C4'-P-C4' energy: -72.445
flat angles P-C4'-P energy: -56.752
tors. eta vs tors. theta energy: -83.799
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -990.976596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.976596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.380808 (E_RNA)
where:
Base-Base interactions energy: -671.951
where: short stacking energy: -295.223
Base-Backbone interact. energy: -1.331
local terms energy: -318.099527
where:
bonds (distance) C4'-P energy: -67.668
bonds (distance) P-C4' energy: -60.872
flat angles C4'-P-C4' energy: -70.216
flat angles P-C4'-P energy: -51.271
tors. eta vs tors. theta energy: -68.073
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -953.700210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.700210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.446086 (E_RNA)
where:
Base-Base interactions energy: -658.048
where: short stacking energy: -287.229
Base-Backbone interact. energy: -1.978
local terms energy: -294.420688
where:
bonds (distance) C4'-P energy: -55.680
bonds (distance) P-C4' energy: -57.440
flat angles C4'-P-C4' energy: -61.793
flat angles P-C4'-P energy: -48.436
tors. eta vs tors. theta energy: -71.071
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -832.264039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.264039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.523734 (E_RNA)
where:
Base-Base interactions energy: -553.309
where: short stacking energy: -238.777
Base-Backbone interact. energy: -0.840
local terms energy: -278.375026
where:
bonds (distance) C4'-P energy: -55.051
bonds (distance) P-C4' energy: -58.621
flat angles C4'-P-C4' energy: -55.753
flat angles P-C4'-P energy: -49.141
tors. eta vs tors. theta energy: -59.809
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -840.136423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.136423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.243376 (E_RNA)
where:
Base-Base interactions energy: -558.277
where: short stacking energy: -248.421
Base-Backbone interact. energy: -0.309
local terms energy: -282.657443
where:
bonds (distance) C4'-P energy: -53.740
bonds (distance) P-C4' energy: -52.737
flat angles C4'-P-C4' energy: -65.431
flat angles P-C4'-P energy: -43.438
tors. eta vs tors. theta energy: -67.312
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -788.255591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.255591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.117438 (E_RNA)
where:
Base-Base interactions energy: -520.146
where: short stacking energy: -226.375
Base-Backbone interact. energy: 2.133
local terms energy: -271.188968
where:
bonds (distance) C4'-P energy: -58.221
bonds (distance) P-C4' energy: -52.799
flat angles C4'-P-C4' energy: -62.550
flat angles P-C4'-P energy: -50.585
tors. eta vs tors. theta energy: -47.033
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -763.854494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.854494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.843234 (E_RNA)
where:
Base-Base interactions energy: -512.204
where: short stacking energy: -220.370
Base-Backbone interact. energy: -1.017
local terms energy: -251.621892
where:
bonds (distance) C4'-P energy: -53.114
bonds (distance) P-C4' energy: -51.642
flat angles C4'-P-C4' energy: -55.828
flat angles P-C4'-P energy: -39.990
tors. eta vs tors. theta energy: -51.048
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -1227.907401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.907401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.456936 (E_RNA)
where:
Base-Base interactions energy: -866.389
where: short stacking energy: -345.529
Base-Backbone interact. energy: -4.490
local terms energy: -357.578222
where:
bonds (distance) C4'-P energy: -63.806
bonds (distance) P-C4' energy: -69.153
flat angles C4'-P-C4' energy: -73.754
flat angles P-C4'-P energy: -53.122
tors. eta vs tors. theta energy: -97.743
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -1197.707667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.707667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.064418 (E_RNA)
where:
Base-Base interactions energy: -846.637
where: short stacking energy: -334.857
Base-Backbone interact. energy: -3.240
local terms energy: -348.187886
where:
bonds (distance) C4'-P energy: -59.125
bonds (distance) P-C4' energy: -71.120
flat angles C4'-P-C4' energy: -76.042
flat angles P-C4'-P energy: -51.922
tors. eta vs tors. theta energy: -89.979
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -1114.557125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.557125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.864768 (E_RNA)
where:
Base-Base interactions energy: -768.679
where: short stacking energy: -333.240
Base-Backbone interact. energy: -0.406
local terms energy: -345.779816
where:
bonds (distance) C4'-P energy: -56.835
bonds (distance) P-C4' energy: -64.538
flat angles C4'-P-C4' energy: -72.956
flat angles P-C4'-P energy: -59.393
tors. eta vs tors. theta energy: -92.058
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -1048.507447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.507447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.843022 (E_RNA)
where:
Base-Base interactions energy: -729.153
where: short stacking energy: -306.554
Base-Backbone interact. energy: -0.235
local terms energy: -319.455621
where:
bonds (distance) C4'-P energy: -66.853
bonds (distance) P-C4' energy: -53.913
flat angles C4'-P-C4' energy: -71.976
flat angles P-C4'-P energy: -46.684
tors. eta vs tors. theta energy: -80.029
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -975.688416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.688416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.209259 (E_RNA)
where:
Base-Base interactions energy: -658.969
where: short stacking energy: -270.929
Base-Backbone interact. energy: -1.046
local terms energy: -316.194451
where:
bonds (distance) C4'-P energy: -55.045
bonds (distance) P-C4' energy: -72.294
flat angles C4'-P-C4' energy: -72.625
flat angles P-C4'-P energy: -44.178
tors. eta vs tors. theta energy: -72.052
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -936.363953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.363953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.498616 (E_RNA)
where:
Base-Base interactions energy: -644.372
where: short stacking energy: -276.150
Base-Backbone interact. energy: -0.874
local terms energy: -291.394028
where:
bonds (distance) C4'-P energy: -51.503
bonds (distance) P-C4' energy: -50.676
flat angles C4'-P-C4' energy: -68.514
flat angles P-C4'-P energy: -44.152
tors. eta vs tors. theta energy: -76.550
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -868.682982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.682982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.012704 (E_RNA)
where:
Base-Base interactions energy: -588.569
where: short stacking energy: -264.014
Base-Backbone interact. energy: -0.908
local terms energy: -279.535470
where:
bonds (distance) C4'-P energy: -41.143
bonds (distance) P-C4' energy: -68.769
flat angles C4'-P-C4' energy: -66.403
flat angles P-C4'-P energy: -37.737
tors. eta vs tors. theta energy: -65.483
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -790.243538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.243538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.937525 (E_RNA)
where:
Base-Base interactions energy: -528.257
where: short stacking energy: -220.167
Base-Backbone interact. energy: -0.666
local terms energy: -262.014245
where:
bonds (distance) C4'-P energy: -58.937
bonds (distance) P-C4' energy: -59.980
flat angles C4'-P-C4' energy: -58.824
flat angles P-C4'-P energy: -44.139
tors. eta vs tors. theta energy: -40.134
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -803.174432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.174432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.642358 (E_RNA)
where:
Base-Base interactions energy: -537.276
where: short stacking energy: -233.877
Base-Backbone interact. energy: 2.754
local terms energy: -269.470109
where:
bonds (distance) C4'-P energy: -42.587
bonds (distance) P-C4' energy: -64.758
flat angles C4'-P-C4' energy: -59.704
flat angles P-C4'-P energy: -44.478
tors. eta vs tors. theta energy: -57.943
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -771.715895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.715895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.068643 (E_RNA)
where:
Base-Base interactions energy: -523.195
where: short stacking energy: -225.128
Base-Backbone interact. energy: 1.910
local terms energy: -251.783610
where:
bonds (distance) C4'-P energy: -56.398
bonds (distance) P-C4' energy: -59.397
flat angles C4'-P-C4' energy: -53.286
flat angles P-C4'-P energy: -33.449
tors. eta vs tors. theta energy: -49.253
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -1215.941241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.941241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.729083 (E_RNA)
where:
Base-Base interactions energy: -869.908
where: short stacking energy: -331.847
Base-Backbone interact. energy: 0.737
local terms energy: -347.558958
where:
bonds (distance) C4'-P energy: -60.562
bonds (distance) P-C4' energy: -61.679
flat angles C4'-P-C4' energy: -80.552
flat angles P-C4'-P energy: -52.171
tors. eta vs tors. theta energy: -92.595
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -1197.927007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.927007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.126354 (E_RNA)
where:
Base-Base interactions energy: -858.734
where: short stacking energy: -334.585
Base-Backbone interact. energy: 0.207
local terms energy: -339.598710
where:
bonds (distance) C4'-P energy: -62.485
bonds (distance) P-C4' energy: -64.165
flat angles C4'-P-C4' energy: -71.284
flat angles P-C4'-P energy: -48.541
tors. eta vs tors. theta energy: -93.124
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -1089.940379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.940379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.210976 (E_RNA)
where:
Base-Base interactions energy: -761.774
where: short stacking energy: -337.128
Base-Backbone interact. energy: 1.801
local terms energy: -330.237924
where:
bonds (distance) C4'-P energy: -60.872
bonds (distance) P-C4' energy: -67.543
flat angles C4'-P-C4' energy: -66.352
flat angles P-C4'-P energy: -51.210
tors. eta vs tors. theta energy: -84.261
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -1091.569443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.569443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.555736 (E_RNA)
where:
Base-Base interactions energy: -757.229
where: short stacking energy: -335.001
Base-Backbone interact. energy: -1.446
local terms energy: -333.885967
where:
bonds (distance) C4'-P energy: -60.564
bonds (distance) P-C4' energy: -60.291
flat angles C4'-P-C4' energy: -70.477
flat angles P-C4'-P energy: -47.354
tors. eta vs tors. theta energy: -95.200
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -1000.952534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.952534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.276775 (E_RNA)
where:
Base-Base interactions energy: -686.144
where: short stacking energy: -295.483
Base-Backbone interact. energy: -0.839
local terms energy: -314.293978
where:
bonds (distance) C4'-P energy: -65.442
bonds (distance) P-C4' energy: -63.018
flat angles C4'-P-C4' energy: -69.366
flat angles P-C4'-P energy: -44.087
tors. eta vs tors. theta energy: -72.382
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -942.801117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.801117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.134589 (E_RNA)
where:
Base-Base interactions energy: -655.385
where: short stacking energy: -269.346
Base-Backbone interact. energy: 3.187
local terms energy: -290.936514
where:
bonds (distance) C4'-P energy: -53.966
bonds (distance) P-C4' energy: -52.455
flat angles C4'-P-C4' energy: -67.124
flat angles P-C4'-P energy: -43.367
tors. eta vs tors. theta energy: -74.024
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -842.900642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.900642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.342815 (E_RNA)
where:
Base-Base interactions energy: -572.369
where: short stacking energy: -241.240
Base-Backbone interact. energy: 0.928
local terms energy: -271.901559
where:
bonds (distance) C4'-P energy: -63.674
bonds (distance) P-C4' energy: -50.892
flat angles C4'-P-C4' energy: -65.039
flat angles P-C4'-P energy: -38.741
tors. eta vs tors. theta energy: -53.555
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -826.027816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.027816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.792562 (E_RNA)
where:
Base-Base interactions energy: -567.438
where: short stacking energy: -252.119
Base-Backbone interact. energy: -1.383
local terms energy: -257.971633
where:
bonds (distance) C4'-P energy: -49.973
bonds (distance) P-C4' energy: -54.287
flat angles C4'-P-C4' energy: -57.787
flat angles P-C4'-P energy: -41.145
tors. eta vs tors. theta energy: -54.779
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -765.781543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.781543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.102252 (E_RNA)
where:
Base-Base interactions energy: -505.834
where: short stacking energy: -208.381
Base-Backbone interact. energy: -0.896
local terms energy: -260.615782
where:
bonds (distance) C4'-P energy: -58.865
bonds (distance) P-C4' energy: -63.307
flat angles C4'-P-C4' energy: -57.587
flat angles P-C4'-P energy: -38.111
tors. eta vs tors. theta energy: -42.746
Dist. restrs. and SS energy: 1.321 (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: 7
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -789.060622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.060622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.122868 (E_RNA)
where:
Base-Base interactions energy: -539.772
where: short stacking energy: -243.729
Base-Backbone interact. energy: -0.606
local terms energy: -249.744874
where:
bonds (distance) C4'-P energy: -56.803
bonds (distance) P-C4' energy: -51.794
flat angles C4'-P-C4' energy: -59.753
flat angles P-C4'-P energy: -30.387
tors. eta vs tors. theta energy: -51.008
Dist. restrs. and SS energy: 1.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -1203.075746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.075746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.876723 (E_RNA)
where:
Base-Base interactions energy: -859.537
where: short stacking energy: -344.638
Base-Backbone interact. energy: -2.575
local terms energy: -341.765039
where:
bonds (distance) C4'-P energy: -67.016
bonds (distance) P-C4' energy: -69.926
flat angles C4'-P-C4' energy: -71.331
flat angles P-C4'-P energy: -41.949
tors. eta vs tors. theta energy: -91.543
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -1198.268267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.268267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.484044 (E_RNA)
where:
Base-Base interactions energy: -855.811
where: short stacking energy: -335.840
Base-Backbone interact. energy: 3.424
local terms energy: -346.097392
where:
bonds (distance) C4'-P energy: -64.299
bonds (distance) P-C4' energy: -61.820
flat angles C4'-P-C4' energy: -69.171
flat angles P-C4'-P energy: -58.353
tors. eta vs tors. theta energy: -92.455
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -1135.470437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.470437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.688229 (E_RNA)
where:
Base-Base interactions energy: -774.340
where: short stacking energy: -346.830
Base-Backbone interact. energy: -0.525
local terms energy: -360.823059
where:
bonds (distance) C4'-P energy: -52.728
bonds (distance) P-C4' energy: -56.854
flat angles C4'-P-C4' energy: -82.365
flat angles P-C4'-P energy: -61.787
tors. eta vs tors. theta energy: -107.089
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -1112.125297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.125297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.501214 (E_RNA)
where:
Base-Base interactions energy: -752.881
where: short stacking energy: -325.408
Base-Backbone interact. energy: -0.702
local terms energy: -358.918151
where:
bonds (distance) C4'-P energy: -68.471
bonds (distance) P-C4' energy: -73.122
flat angles C4'-P-C4' energy: -75.226
flat angles P-C4'-P energy: -51.240
tors. eta vs tors. theta energy: -90.859
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -960.497304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.497304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.083723 (E_RNA)
where:
Base-Base interactions energy: -659.149
where: short stacking energy: -285.533
Base-Backbone interact. energy: -0.108
local terms energy: -301.827456
where:
bonds (distance) C4'-P energy: -49.871
bonds (distance) P-C4' energy: -65.381
flat angles C4'-P-C4' energy: -59.059
flat angles P-C4'-P energy: -46.459
tors. eta vs tors. theta energy: -81.057
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -933.941539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.941539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.329804 (E_RNA)
where:
Base-Base interactions energy: -624.236
where: short stacking energy: -262.210
Base-Backbone interact. energy: -1.479
local terms energy: -308.615163
where:
bonds (distance) C4'-P energy: -61.226
bonds (distance) P-C4' energy: -61.453
flat angles C4'-P-C4' energy: -71.697
flat angles P-C4'-P energy: -35.018
tors. eta vs tors. theta energy: -79.221
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -824.267937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.267937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.555592 (E_RNA)
where:
Base-Base interactions energy: -552.773
where: short stacking energy: -246.302
Base-Backbone interact. energy: 0.082
local terms energy: -271.864647
where:
bonds (distance) C4'-P energy: -50.485
bonds (distance) P-C4' energy: -49.179
flat angles C4'-P-C4' energy: -68.312
flat angles P-C4'-P energy: -41.549
tors. eta vs tors. theta energy: -62.341
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -813.919841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.919841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.724622 (E_RNA)
where:
Base-Base interactions energy: -544.278
where: short stacking energy: -241.230
Base-Backbone interact. energy: 4.884
local terms energy: -275.330010
where:
bonds (distance) C4'-P energy: -51.313
bonds (distance) P-C4' energy: -63.528
flat angles C4'-P-C4' energy: -53.938
flat angles P-C4'-P energy: -39.367
tors. eta vs tors. theta energy: -67.183
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -796.069465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.069465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.661490 (E_RNA)
where:
Base-Base interactions energy: -532.057
where: short stacking energy: -233.207
Base-Backbone interact. energy: 1.240
local terms energy: -265.845095
where:
bonds (distance) C4'-P energy: -57.334
bonds (distance) P-C4' energy: -57.999
flat angles C4'-P-C4' energy: -56.295
flat angles P-C4'-P energy: -39.229
tors. eta vs tors. theta energy: -54.988
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -773.185410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.185410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.916767 (E_RNA)
where:
Base-Base interactions energy: -529.262
where: short stacking energy: -216.779
Base-Backbone interact. energy: 0.307
local terms energy: -244.962154
where:
bonds (distance) C4'-P energy: -53.575
bonds (distance) P-C4' energy: -52.666
flat angles C4'-P-C4' energy: -56.572
flat angles P-C4'-P energy: -28.337
tors. eta vs tors. theta energy: -53.812
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: 1, replica: 2
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -1233.916857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.916857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.219117 (E_RNA)
where:
Base-Base interactions energy: -859.869
where: short stacking energy: -343.108
Base-Backbone interact. energy: -2.404
local terms energy: -371.946267
where:
bonds (distance) C4'-P energy: -65.371
bonds (distance) P-C4' energy: -73.462
flat angles C4'-P-C4' energy: -77.681
flat angles P-C4'-P energy: -60.502
tors. eta vs tors. theta energy: -94.930
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -1182.949051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.949051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.264032 (E_RNA)
where:
Base-Base interactions energy: -835.249
where: short stacking energy: -348.393
Base-Backbone interact. energy: -1.291
local terms energy: -348.284536
where:
bonds (distance) C4'-P energy: -62.697
bonds (distance) P-C4' energy: -70.008
flat angles C4'-P-C4' energy: -73.696
flat angles P-C4'-P energy: -51.044
tors. eta vs tors. theta energy: -90.840
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -1125.755464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.755464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.685135 (E_RNA)
where:
Base-Base interactions energy: -777.644
where: short stacking energy: -357.355
Base-Backbone interact. energy: -1.627
local terms energy: -347.413333
where:
bonds (distance) C4'-P energy: -60.947
bonds (distance) P-C4' energy: -63.599
flat angles C4'-P-C4' energy: -75.182
flat angles P-C4'-P energy: -49.434
tors. eta vs tors. theta energy: -98.251
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -1075.850142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.850142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.321564 (E_RNA)
where:
Base-Base interactions energy: -737.427
where: short stacking energy: -318.161
Base-Backbone interact. energy: -0.851
local terms energy: -338.042998
where:
bonds (distance) C4'-P energy: -67.292
bonds (distance) P-C4' energy: -66.651
flat angles C4'-P-C4' energy: -74.425
flat angles P-C4'-P energy: -42.528
tors. eta vs tors. theta energy: -87.148
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -949.314384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.314384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.554063 (E_RNA)
where:
Base-Base interactions energy: -646.725
where: short stacking energy: -270.105
Base-Backbone interact. energy: -2.043
local terms energy: -300.786524
where:
bonds (distance) C4'-P energy: -53.506
bonds (distance) P-C4' energy: -60.890
flat angles C4'-P-C4' energy: -63.866
flat angles P-C4'-P energy: -51.878
tors. eta vs tors. theta energy: -70.646
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -926.107598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.107598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.011714 (E_RNA)
where:
Base-Base interactions energy: -619.626
where: short stacking energy: -268.115
Base-Backbone interact. energy: -0.322
local terms energy: -307.063596
where:
bonds (distance) C4'-P energy: -62.688
bonds (distance) P-C4' energy: -58.851
flat angles C4'-P-C4' energy: -67.228
flat angles P-C4'-P energy: -40.156
tors. eta vs tors. theta energy: -78.140
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -836.860306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.860306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.203129 (E_RNA)
where:
Base-Base interactions energy: -559.840
where: short stacking energy: -262.505
Base-Backbone interact. energy: -1.407
local terms energy: -275.956303
where:
bonds (distance) C4'-P energy: -56.544
bonds (distance) P-C4' energy: -56.079
flat angles C4'-P-C4' energy: -63.681
flat angles P-C4'-P energy: -37.501
tors. eta vs tors. theta energy: -62.150
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -811.907567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.907567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.454942 (E_RNA)
where:
Base-Base interactions energy: -538.134
where: short stacking energy: -230.192
Base-Backbone interact. energy: -0.446
local terms energy: -274.783420
where:
bonds (distance) C4'-P energy: -52.840
bonds (distance) P-C4' energy: -60.321
flat angles C4'-P-C4' energy: -60.817
flat angles P-C4'-P energy: -37.452
tors. eta vs tors. theta energy: -63.354
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -797.088569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.088569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.773465 (E_RNA)
where:
Base-Base interactions energy: -520.696
where: short stacking energy: -223.112
Base-Backbone interact. energy: -0.326
local terms energy: -276.751611
where:
bonds (distance) C4'-P energy: -56.718
bonds (distance) P-C4' energy: -67.225
flat angles C4'-P-C4' energy: -58.419
flat angles P-C4'-P energy: -39.524
tors. eta vs tors. theta energy: -54.864
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -773.359264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.359264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.203885 (E_RNA)
where:
Base-Base interactions energy: -524.330
where: short stacking energy: -228.431
Base-Backbone interact. energy: 0.380
local terms energy: -250.254150
where:
bonds (distance) C4'-P energy: -59.615
bonds (distance) P-C4' energy: -60.369
flat angles C4'-P-C4' energy: -46.114
flat angles P-C4'-P energy: -30.314
tors. eta vs tors. theta energy: -53.841
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -1221.228839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.228839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.457359 (E_RNA)
where:
Base-Base interactions energy: -845.878
where: short stacking energy: -331.341
Base-Backbone interact. energy: -2.369
local terms energy: -373.210306
where:
bonds (distance) C4'-P energy: -63.029
bonds (distance) P-C4' energy: -76.439
flat angles C4'-P-C4' energy: -80.424
flat angles P-C4'-P energy: -58.324
tors. eta vs tors. theta energy: -94.994
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -1179.707389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.707389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.236918 (E_RNA)
where:
Base-Base interactions energy: -845.216
where: short stacking energy: -328.768
Base-Backbone interact. energy: -1.612
local terms energy: -335.015733
where:
bonds (distance) C4'-P energy: -64.736
bonds (distance) P-C4' energy: -59.195
flat angles C4'-P-C4' energy: -77.027
flat angles P-C4'-P energy: -52.795
tors. eta vs tors. theta energy: -81.264
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -1151.963227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.963227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.361299 (E_RNA)
where:
Base-Base interactions energy: -784.546
where: short stacking energy: -349.313
Base-Backbone interact. energy: -0.411
local terms energy: -367.403965
where:
bonds (distance) C4'-P energy: -64.248
bonds (distance) P-C4' energy: -68.662
flat angles C4'-P-C4' energy: -78.024
flat angles P-C4'-P energy: -52.699
tors. eta vs tors. theta energy: -103.770
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -1093.603329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.603329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.459842 (E_RNA)
where:
Base-Base interactions energy: -762.379
where: short stacking energy: -336.833
Base-Backbone interact. energy: 1.745
local terms energy: -333.825370
where:
bonds (distance) C4'-P energy: -64.404
bonds (distance) P-C4' energy: -50.006
flat angles C4'-P-C4' energy: -69.913
flat angles P-C4'-P energy: -52.007
tors. eta vs tors. theta energy: -97.495
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: 5, replica: 10
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -987.567515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.567515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.233675 (E_RNA)
where:
Base-Base interactions energy: -669.195
where: short stacking energy: -285.978
Base-Backbone interact. energy: -0.825
local terms energy: -318.213280
where:
bonds (distance) C4'-P energy: -67.643
bonds (distance) P-C4' energy: -60.602
flat angles C4'-P-C4' energy: -65.125
flat angles P-C4'-P energy: -45.910
tors. eta vs tors. theta energy: -78.934
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -952.796367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.796367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.257136 (E_RNA)
where:
Base-Base interactions energy: -648.639
where: short stacking energy: -274.359
Base-Backbone interact. energy: 2.369
local terms energy: -306.987551
where:
bonds (distance) C4'-P energy: -54.146
bonds (distance) P-C4' energy: -61.098
flat angles C4'-P-C4' energy: -63.986
flat angles P-C4'-P energy: -46.664
tors. eta vs tors. theta energy: -81.094
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -832.533335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.533335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.570747 (E_RNA)
where:
Base-Base interactions energy: -557.001
where: short stacking energy: -243.504
Base-Backbone interact. energy: -2.406
local terms energy: -274.163856
where:
bonds (distance) C4'-P energy: -54.385
bonds (distance) P-C4' energy: -58.067
flat angles C4'-P-C4' energy: -66.689
flat angles P-C4'-P energy: -38.076
tors. eta vs tors. theta energy: -56.947
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: 8, replica: 9
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -802.712468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.712468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.918543 (E_RNA)
where:
Base-Base interactions energy: -543.947
where: short stacking energy: -229.576
Base-Backbone interact. energy: -1.121
local terms energy: -259.203171
where:
bonds (distance) C4'-P energy: -38.508
bonds (distance) P-C4' energy: -55.444
flat angles C4'-P-C4' energy: -61.274
flat angles P-C4'-P energy: -43.379
tors. eta vs tors. theta energy: -60.598
Dist. restrs. and SS energy: 1.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -777.995785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.995785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.692781 (E_RNA)
where:
Base-Base interactions energy: -510.832
where: short stacking energy: -205.054
Base-Backbone interact. energy: -1.865
local terms energy: -266.161272
where:
bonds (distance) C4'-P energy: -52.651
bonds (distance) P-C4' energy: -61.149
flat angles C4'-P-C4' energy: -69.142
flat angles P-C4'-P energy: -37.844
tors. eta vs tors. theta energy: -45.376
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -821.592814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.592814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.246568 (E_RNA)
where:
Base-Base interactions energy: -574.516
where: short stacking energy: -247.627
Base-Backbone interact. energy: -1.039
local terms energy: -246.690783
where:
bonds (distance) C4'-P energy: -44.686
bonds (distance) P-C4' energy: -43.471
flat angles C4'-P-C4' energy: -58.541
flat angles P-C4'-P energy: -37.110
tors. eta vs tors. theta energy: -62.883
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -1201.213977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.213977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.702060 (E_RNA)
where:
Base-Base interactions energy: -838.847
where: short stacking energy: -334.473
Base-Backbone interact. energy: 1.990
local terms energy: -364.845896
where:
bonds (distance) C4'-P energy: -68.569
bonds (distance) P-C4' energy: -65.892
flat angles C4'-P-C4' energy: -78.271
flat angles P-C4'-P energy: -56.030
tors. eta vs tors. theta energy: -96.084
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -1195.555561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.555561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.791735 (E_RNA)
where:
Base-Base interactions energy: -834.219
where: short stacking energy: -327.153
Base-Backbone interact. energy: -1.876
local terms energy: -359.696571
where:
bonds (distance) C4'-P energy: -66.912
bonds (distance) P-C4' energy: -66.706
flat angles C4'-P-C4' energy: -70.291
flat angles P-C4'-P energy: -53.665
tors. eta vs tors. theta energy: -102.123
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -1139.915660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.915660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.311956 (E_RNA)
where:
Base-Base interactions energy: -780.520
where: short stacking energy: -347.022
Base-Backbone interact. energy: 0.029
local terms energy: -359.821765
where:
bonds (distance) C4'-P energy: -70.614
bonds (distance) P-C4' energy: -65.945
flat angles C4'-P-C4' energy: -74.069
flat angles P-C4'-P energy: -46.480
tors. eta vs tors. theta energy: -102.714
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -1059.823959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.823959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.059531 (E_RNA)
where:
Base-Base interactions energy: -747.112
where: short stacking energy: -295.450
Base-Backbone interact. energy: -1.838
local terms energy: -311.109788
where:
bonds (distance) C4'-P energy: -63.823
bonds (distance) P-C4' energy: -57.331
flat angles C4'-P-C4' energy: -67.950
flat angles P-C4'-P energy: -41.607
tors. eta vs tors. theta energy: -80.400
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -957.798468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.798468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.406283 (E_RNA)
where:
Base-Base interactions energy: -656.268
where: short stacking energy: -274.929
Base-Backbone interact. energy: -2.000
local terms energy: -300.138198
where:
bonds (distance) C4'-P energy: -63.547
bonds (distance) P-C4' energy: -49.917
flat angles C4'-P-C4' energy: -67.390
flat angles P-C4'-P energy: -47.605
tors. eta vs tors. theta energy: -71.678
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -926.149797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.149797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.763660 (E_RNA)
where:
Base-Base interactions energy: -615.426
where: short stacking energy: -262.077
Base-Backbone interact. energy: -2.025
local terms energy: -309.311941
where:
bonds (distance) C4'-P energy: -62.843
bonds (distance) P-C4' energy: -60.574
flat angles C4'-P-C4' energy: -75.941
flat angles P-C4'-P energy: -45.639
tors. eta vs tors. theta energy: -64.315
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -844.275572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.275572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.428501 (E_RNA)
where:
Base-Base interactions energy: -568.362
where: short stacking energy: -238.379
Base-Backbone interact. energy: -0.112
local terms energy: -275.954584
where:
bonds (distance) C4'-P energy: -55.175
bonds (distance) P-C4' energy: -61.945
flat angles C4'-P-C4' energy: -68.076
flat angles P-C4'-P energy: -35.681
tors. eta vs tors. theta energy: -55.077
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -815.911075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.911075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.488893 (E_RNA)
where:
Base-Base interactions energy: -549.283
where: short stacking energy: -237.405
Base-Backbone interact. energy: -0.494
local terms energy: -267.178729
where:
bonds (distance) C4'-P energy: -54.701
bonds (distance) P-C4' energy: -70.336
flat angles C4'-P-C4' energy: -48.433
flat angles P-C4'-P energy: -36.626
tors. eta vs tors. theta energy: -57.083
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -811.909187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.909187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.858345 (E_RNA)
where:
Base-Base interactions energy: -539.896
where: short stacking energy: -237.282
Base-Backbone interact. energy: -1.719
local terms energy: -271.243373
where:
bonds (distance) C4'-P energy: -51.572
bonds (distance) P-C4' energy: -61.096
flat angles C4'-P-C4' energy: -60.919
flat angles P-C4'-P energy: -39.910
tors. eta vs tors. theta energy: -57.746
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -776.403278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.403278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.809806 (E_RNA)
where:
Base-Base interactions energy: -521.044
where: short stacking energy: -223.763
Base-Backbone interact. energy: -2.622
local terms energy: -253.165970
where:
bonds (distance) C4'-P energy: -52.721
bonds (distance) P-C4' energy: -53.015
flat angles C4'-P-C4' energy: -61.326
flat angles P-C4'-P energy: -34.449
tors. eta vs tors. theta energy: -51.655
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -1200.154045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.154045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.594834 (E_RNA)
where:
Base-Base interactions energy: -841.035
where: short stacking energy: -334.280
Base-Backbone interact. energy: -0.916
local terms energy: -358.643940
where:
bonds (distance) C4'-P energy: -75.817
bonds (distance) P-C4' energy: -71.327
flat angles C4'-P-C4' energy: -68.672
flat angles P-C4'-P energy: -57.307
tors. eta vs tors. theta energy: -85.522
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -1175.950249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.950249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.441322 (E_RNA)
where:
Base-Base interactions energy: -828.485
where: short stacking energy: -320.369
Base-Backbone interact. energy: -2.827
local terms energy: -345.130146
where:
bonds (distance) C4'-P energy: -56.531
bonds (distance) P-C4' energy: -78.087
flat angles C4'-P-C4' energy: -71.634
flat angles P-C4'-P energy: -50.756
tors. eta vs tors. theta energy: -88.123
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -1120.858675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.858675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.251811 (E_RNA)
where:
Base-Base interactions energy: -752.653
where: short stacking energy: -328.437
Base-Backbone interact. energy: 0.388
local terms energy: -368.986568
where:
bonds (distance) C4'-P energy: -61.625
bonds (distance) P-C4' energy: -71.533
flat angles C4'-P-C4' energy: -82.736
flat angles P-C4'-P energy: -58.042
tors. eta vs tors. theta energy: -95.051
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -1088.181896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.181896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.880802 (E_RNA)
where:
Base-Base interactions energy: -764.114
where: short stacking energy: -312.038
Base-Backbone interact. energy: -0.967
local terms energy: -323.800441
where:
bonds (distance) C4'-P energy: -62.877
bonds (distance) P-C4' energy: -67.141
flat angles C4'-P-C4' energy: -69.007
flat angles P-C4'-P energy: -41.575
tors. eta vs tors. theta energy: -83.200
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -935.756743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.756743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.279032 (E_RNA)
where:
Base-Base interactions energy: -640.110
where: short stacking energy: -273.116
Base-Backbone interact. energy: -1.453
local terms energy: -294.715846
where:
bonds (distance) C4'-P energy: -62.655
bonds (distance) P-C4' energy: -62.062
flat angles C4'-P-C4' energy: -63.167
flat angles P-C4'-P energy: -42.229
tors. eta vs tors. theta energy: -64.603
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -921.267854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.267854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.839111 (E_RNA)
where:
Base-Base interactions energy: -641.812
where: short stacking energy: -275.426
Base-Backbone interact. energy: -2.945
local terms energy: -277.082261
where:
bonds (distance) C4'-P energy: -62.297
bonds (distance) P-C4' energy: -49.079
flat angles C4'-P-C4' energy: -64.580
flat angles P-C4'-P energy: -37.885
tors. eta vs tors. theta energy: -63.240
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -844.383869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.383869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.970526 (E_RNA)
where:
Base-Base interactions energy: -578.564
where: short stacking energy: -247.265
Base-Backbone interact. energy: 0.851
local terms energy: -267.441581
where:
bonds (distance) C4'-P energy: -45.430
bonds (distance) P-C4' energy: -52.894
flat angles C4'-P-C4' energy: -59.595
flat angles P-C4'-P energy: -48.198
tors. eta vs tors. theta energy: -61.325
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -832.891148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.891148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.043961 (E_RNA)
where:
Base-Base interactions energy: -561.694
where: short stacking energy: -246.182
Base-Backbone interact. energy: -0.300
local terms energy: -272.049853
where:
bonds (distance) C4'-P energy: -54.877
bonds (distance) P-C4' energy: -56.179
flat angles C4'-P-C4' energy: -59.865
flat angles P-C4'-P energy: -48.576
tors. eta vs tors. theta energy: -52.553
Dist. restrs. and SS energy: 1.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -784.538359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.538359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.953090 (E_RNA)
where:
Base-Base interactions energy: -539.257
where: short stacking energy: -233.811
Base-Backbone interact. energy: -0.297
local terms energy: -250.219605
where:
bonds (distance) C4'-P energy: -45.772
bonds (distance) P-C4' energy: -58.947
flat angles C4'-P-C4' energy: -57.831
flat angles P-C4'-P energy: -33.203
tors. eta vs tors. theta energy: -54.466
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.821 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -783.119715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.119715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.082069 (E_RNA)
where:
Base-Base interactions energy: -521.688
where: short stacking energy: -213.592
Base-Backbone interact. energy: 3.053
local terms energy: -266.472373
where:
bonds (distance) C4'-P energy: -57.653
bonds (distance) P-C4' energy: -59.792
flat angles C4'-P-C4' energy: -70.038
flat angles P-C4'-P energy: -34.606
tors. eta vs tors. theta energy: -44.383
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -1201.440456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.440456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.831447 (E_RNA)
where:
Base-Base interactions energy: -872.605
where: short stacking energy: -356.673
Base-Backbone interact. energy: -0.411
local terms energy: -328.815467
where:
bonds (distance) C4'-P energy: -59.843
bonds (distance) P-C4' energy: -63.313
flat angles C4'-P-C4' energy: -65.670
flat angles P-C4'-P energy: -50.390
tors. eta vs tors. theta energy: -89.600
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -1199.092197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.092197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.766838 (E_RNA)
where:
Base-Base interactions energy: -858.286
where: short stacking energy: -331.892
Base-Backbone interact. energy: -1.817
local terms energy: -339.663764
where:
bonds (distance) C4'-P energy: -52.547
bonds (distance) P-C4' energy: -64.327
flat angles C4'-P-C4' energy: -81.647
flat angles P-C4'-P energy: -48.665
tors. eta vs tors. theta energy: -92.477
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -1123.786448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.786448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.953583 (E_RNA)
where:
Base-Base interactions energy: -762.565
where: short stacking energy: -345.765
Base-Backbone interact. energy: -0.976
local terms energy: -360.412946
where:
bonds (distance) C4'-P energy: -64.728
bonds (distance) P-C4' energy: -63.379
flat angles C4'-P-C4' energy: -79.041
flat angles P-C4'-P energy: -52.657
tors. eta vs tors. theta energy: -100.607
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -1092.992083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.992083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.258640 (E_RNA)
where:
Base-Base interactions energy: -784.622
where: short stacking energy: -315.420
Base-Backbone interact. energy: -0.689
local terms energy: -307.947546
where:
bonds (distance) C4'-P energy: -57.577
bonds (distance) P-C4' energy: -67.750
flat angles C4'-P-C4' energy: -67.919
flat angles P-C4'-P energy: -31.707
tors. eta vs tors. theta energy: -82.996
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -1036.998365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.998365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.327341 (E_RNA)
where:
Base-Base interactions energy: -726.203
where: short stacking energy: -309.493
Base-Backbone interact. energy: -1.278
local terms energy: -309.845695
where:
bonds (distance) C4'-P energy: -56.846
bonds (distance) P-C4' energy: -56.259
flat angles C4'-P-C4' energy: -71.746
flat angles P-C4'-P energy: -38.648
tors. eta vs tors. theta energy: -86.347
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -908.673662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.673662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.929751 (E_RNA)
where:
Base-Base interactions energy: -616.564
where: short stacking energy: -269.617
Base-Backbone interact. energy: 4.274
local terms energy: -296.639849
where:
bonds (distance) C4'-P energy: -51.248
bonds (distance) P-C4' energy: -63.129
flat angles C4'-P-C4' energy: -64.536
flat angles P-C4'-P energy: -45.787
tors. eta vs tors. theta energy: -71.941
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -845.684801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.684801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.290344 (E_RNA)
where:
Base-Base interactions energy: -547.344
where: short stacking energy: -232.348
Base-Backbone interact. energy: -0.797
local terms energy: -298.149854
where:
bonds (distance) C4'-P energy: -64.050
bonds (distance) P-C4' energy: -65.598
flat angles C4'-P-C4' energy: -63.238
flat angles P-C4'-P energy: -42.006
tors. eta vs tors. theta energy: -63.258
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: 8, replica: 3
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -817.919332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.919332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.409168 (E_RNA)
where:
Base-Base interactions energy: -538.380
where: short stacking energy: -227.940
Base-Backbone interact. energy: 2.635
local terms energy: -282.664274
where:
bonds (distance) C4'-P energy: -56.460
bonds (distance) P-C4' energy: -76.345
flat angles C4'-P-C4' energy: -57.820
flat angles P-C4'-P energy: -48.740
tors. eta vs tors. theta energy: -43.299
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -770.951047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.951047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.568436 (E_RNA)
where:
Base-Base interactions energy: -527.830
where: short stacking energy: -233.309
Base-Backbone interact. energy: -1.690
local terms energy: -242.048100
where:
bonds (distance) C4'-P energy: -49.108
bonds (distance) P-C4' energy: -48.272
flat angles C4'-P-C4' energy: -52.077
flat angles P-C4'-P energy: -44.711
tors. eta vs tors. theta energy: -47.880
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -775.181516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.181516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.136588 (E_RNA)
where:
Base-Base interactions energy: -513.513
where: short stacking energy: -215.029
Base-Backbone interact. energy: -0.083
local terms energy: -263.846642
where:
bonds (distance) C4'-P energy: -52.028
bonds (distance) P-C4' energy: -66.356
flat angles C4'-P-C4' energy: -61.212
flat angles P-C4'-P energy: -38.170
tors. eta vs tors. theta energy: -46.081
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -1186.230357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.230357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.853378 (E_RNA)
where:
Base-Base interactions energy: -827.958
where: short stacking energy: -332.634
Base-Backbone interact. energy: -1.292
local terms energy: -357.603445
where:
bonds (distance) C4'-P energy: -65.870
bonds (distance) P-C4' energy: -66.797
flat angles C4'-P-C4' energy: -80.966
flat angles P-C4'-P energy: -55.477
tors. eta vs tors. theta energy: -88.493
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -1191.689740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.689740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.811921 (E_RNA)
where:
Base-Base interactions energy: -846.811
where: short stacking energy: -338.177
Base-Backbone interact. energy: -1.366
local terms energy: -343.634949
where:
bonds (distance) C4'-P energy: -63.089
bonds (distance) P-C4' energy: -61.241
flat angles C4'-P-C4' energy: -71.690
flat angles P-C4'-P energy: -55.132
tors. eta vs tors. theta energy: -92.482
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -1133.129221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.129221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.499127 (E_RNA)
where:
Base-Base interactions energy: -758.808
where: short stacking energy: -337.069
Base-Backbone interact. energy: -1.184
local terms energy: -373.506945
where:
bonds (distance) C4'-P energy: -63.472
bonds (distance) P-C4' energy: -70.145
flat angles C4'-P-C4' energy: -83.392
flat angles P-C4'-P energy: -53.518
tors. eta vs tors. theta energy: -102.979
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -1106.670247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.670247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.936751 (E_RNA)
where:
Base-Base interactions energy: -765.081
where: short stacking energy: -316.550
Base-Backbone interact. energy: -1.869
local terms energy: -339.986996
where:
bonds (distance) C4'-P energy: -60.218
bonds (distance) P-C4' energy: -61.778
flat angles C4'-P-C4' energy: -70.617
flat angles P-C4'-P energy: -54.880
tors. eta vs tors. theta energy: -92.494
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -1034.009022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.009022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.517496 (E_RNA)
where:
Base-Base interactions energy: -714.831
where: short stacking energy: -308.971
Base-Backbone interact. energy: -1.210
local terms energy: -318.476526
where:
bonds (distance) C4'-P energy: -65.607
bonds (distance) P-C4' energy: -55.569
flat angles C4'-P-C4' energy: -70.570
flat angles P-C4'-P energy: -44.034
tors. eta vs tors. theta energy: -82.697
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -926.236637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.236637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.072203 (E_RNA)
where:
Base-Base interactions energy: -637.824
where: short stacking energy: -279.794
Base-Backbone interact. energy: 1.227
local terms energy: -290.475164
where:
bonds (distance) C4'-P energy: -48.799
bonds (distance) P-C4' energy: -58.931
flat angles C4'-P-C4' energy: -69.636
flat angles P-C4'-P energy: -51.307
tors. eta vs tors. theta energy: -61.803
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -836.046191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.046191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.799871 (E_RNA)
where:
Base-Base interactions energy: -573.983
where: short stacking energy: -253.081
Base-Backbone interact. energy: -0.666
local terms energy: -262.150536
where:
bonds (distance) C4'-P energy: -61.800
bonds (distance) P-C4' energy: -60.907
flat angles C4'-P-C4' energy: -54.670
flat angles P-C4'-P energy: -30.801
tors. eta vs tors. theta energy: -53.972
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -845.151732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.151732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.381830 (E_RNA)
where:
Base-Base interactions energy: -568.538
where: short stacking energy: -242.986
Base-Backbone interact. energy: -0.889
local terms energy: -275.954753
where:
bonds (distance) C4'-P energy: -63.165
bonds (distance) P-C4' energy: -54.434
flat angles C4'-P-C4' energy: -62.964
flat angles P-C4'-P energy: -47.074
tors. eta vs tors. theta energy: -48.318
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -798.035547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.035547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.376530 (E_RNA)
where:
Base-Base interactions energy: -550.861
where: short stacking energy: -233.723
Base-Backbone interact. energy: 1.117
local terms energy: -249.631619
where:
bonds (distance) C4'-P energy: -51.387
bonds (distance) P-C4' energy: -56.532
flat angles C4'-P-C4' energy: -47.766
flat angles P-C4'-P energy: -33.624
tors. eta vs tors. theta energy: -60.323
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -788.142284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.142284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.004115 (E_RNA)
where:
Base-Base interactions energy: -527.081
where: short stacking energy: -227.231
Base-Backbone interact. energy: -0.274
local terms energy: -263.828237
where:
bonds (distance) C4'-P energy: -47.045
bonds (distance) P-C4' energy: -48.912
flat angles C4'-P-C4' energy: -61.018
flat angles P-C4'-P energy: -42.019
tors. eta vs tors. theta energy: -64.834
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -1211.608115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.608115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.860562 (E_RNA)
where:
Base-Base interactions energy: -835.147
where: short stacking energy: -337.681
Base-Backbone interact. energy: -3.386
local terms energy: -373.327954
where:
bonds (distance) C4'-P energy: -59.806
bonds (distance) P-C4' energy: -77.958
flat angles C4'-P-C4' energy: -81.423
flat angles P-C4'-P energy: -58.235
tors. eta vs tors. theta energy: -95.906
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -1174.944713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.944713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.256752 (E_RNA)
where:
Base-Base interactions energy: -837.871
where: short stacking energy: -343.788
Base-Backbone interact. energy: -2.272
local terms energy: -335.114271
where:
bonds (distance) C4'-P energy: -55.368
bonds (distance) P-C4' energy: -69.658
flat angles C4'-P-C4' energy: -69.090
flat angles P-C4'-P energy: -47.134
tors. eta vs tors. theta energy: -93.864
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -1143.234713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.234713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.594403 (E_RNA)
where:
Base-Base interactions energy: -802.774
where: short stacking energy: -356.746
Base-Backbone interact. energy: 0.187
local terms energy: -341.007813
where:
bonds (distance) C4'-P energy: -59.810
bonds (distance) P-C4' energy: -62.415
flat angles C4'-P-C4' energy: -70.558
flat angles P-C4'-P energy: -44.573
tors. eta vs tors. theta energy: -103.651
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -1078.969311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.969311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.370966 (E_RNA)
where:
Base-Base interactions energy: -745.667
where: short stacking energy: -301.366
Base-Backbone interact. energy: -1.736
local terms energy: -331.968211
where:
bonds (distance) C4'-P energy: -54.603
bonds (distance) P-C4' energy: -72.964
flat angles C4'-P-C4' energy: -73.436
flat angles P-C4'-P energy: -48.786
tors. eta vs tors. theta energy: -82.179
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -989.814444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.814444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.030944 (E_RNA)
where:
Base-Base interactions energy: -670.845
where: short stacking energy: -293.315
Base-Backbone interact. energy: -0.126
local terms energy: -319.059853
where:
bonds (distance) C4'-P energy: -65.883
bonds (distance) P-C4' energy: -60.047
flat angles C4'-P-C4' energy: -62.613
flat angles P-C4'-P energy: -53.260
tors. eta vs tors. theta energy: -77.257
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -914.807411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.807411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.938434 (E_RNA)
where:
Base-Base interactions energy: -619.862
where: short stacking energy: -255.543
Base-Backbone interact. energy: -0.601
local terms energy: -295.475914
where:
bonds (distance) C4'-P energy: -63.173
bonds (distance) P-C4' energy: -63.817
flat angles C4'-P-C4' energy: -62.096
flat angles P-C4'-P energy: -37.476
tors. eta vs tors. theta energy: -68.914
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -831.478325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.478325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.871369 (E_RNA)
where:
Base-Base interactions energy: -560.184
where: short stacking energy: -236.787
Base-Backbone interact. energy: -1.337
local terms energy: -270.350646
where:
bonds (distance) C4'-P energy: -55.815
bonds (distance) P-C4' energy: -57.999
flat angles C4'-P-C4' energy: -55.612
flat angles P-C4'-P energy: -42.135
tors. eta vs tors. theta energy: -58.789
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -802.725081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.725081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.220273 (E_RNA)
where:
Base-Base interactions energy: -559.452
where: short stacking energy: -235.253
Base-Backbone interact. energy: 2.270
local terms energy: -246.038808
where:
bonds (distance) C4'-P energy: -46.412
bonds (distance) P-C4' energy: -56.144
flat angles C4'-P-C4' energy: -56.534
flat angles P-C4'-P energy: -41.863
tors. eta vs tors. theta energy: -45.085
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -785.681024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.681024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.111942 (E_RNA)
where:
Base-Base interactions energy: -530.610
where: short stacking energy: -213.583
Base-Backbone interact. energy: 2.875
local terms energy: -258.975493
where:
bonds (distance) C4'-P energy: -52.766
bonds (distance) P-C4' energy: -59.912
flat angles C4'-P-C4' energy: -61.767
flat angles P-C4'-P energy: -40.606
tors. eta vs tors. theta energy: -43.924
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -773.310446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.310446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.660307 (E_RNA)
where:
Base-Base interactions energy: -532.301
where: short stacking energy: -223.005
Base-Backbone interact. energy: -1.148
local terms energy: -240.211465
where:
bonds (distance) C4'-P energy: -45.069
bonds (distance) P-C4' energy: -54.488
flat angles C4'-P-C4' energy: -50.608
flat angles P-C4'-P energy: -36.016
tors. eta vs tors. theta energy: -54.030
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -1223.497449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.497449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.971240 (E_RNA)
where:
Base-Base interactions energy: -853.062
where: short stacking energy: -337.457
Base-Backbone interact. energy: -2.430
local terms energy: -368.479073
where:
bonds (distance) C4'-P energy: -69.758
bonds (distance) P-C4' energy: -73.924
flat angles C4'-P-C4' energy: -65.664
flat angles P-C4'-P energy: -63.392
tors. eta vs tors. theta energy: -95.741
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -1181.992842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.992842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.548448 (E_RNA)
where:
Base-Base interactions energy: -830.051
where: short stacking energy: -337.900
Base-Backbone interact. energy: 1.215
local terms energy: -353.712197
where:
bonds (distance) C4'-P energy: -61.344
bonds (distance) P-C4' energy: -70.114
flat angles C4'-P-C4' energy: -75.897
flat angles P-C4'-P energy: -57.372
tors. eta vs tors. theta energy: -88.986
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -1140.576031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.576031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.050322 (E_RNA)
where:
Base-Base interactions energy: -769.627
where: short stacking energy: -340.105
Base-Backbone interact. energy: 0.823
local terms energy: -372.246150
where:
bonds (distance) C4'-P energy: -64.446
bonds (distance) P-C4' energy: -71.556
flat angles C4'-P-C4' energy: -78.473
flat angles P-C4'-P energy: -54.668
tors. eta vs tors. theta energy: -103.103
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -1095.661019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.661019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.896496 (E_RNA)
where:
Base-Base interactions energy: -757.911
where: short stacking energy: -319.113
Base-Backbone interact. energy: -0.572
local terms energy: -337.413121
where:
bonds (distance) C4'-P energy: -67.432
bonds (distance) P-C4' energy: -70.129
flat angles C4'-P-C4' energy: -62.950
flat angles P-C4'-P energy: -49.905
tors. eta vs tors. theta energy: -86.997
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -1030.157870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.157870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.505508 (E_RNA)
where:
Base-Base interactions energy: -723.353
where: short stacking energy: -299.097
Base-Backbone interact. energy: -0.817
local terms energy: -306.335533
where:
bonds (distance) C4'-P energy: -54.203
bonds (distance) P-C4' energy: -62.725
flat angles C4'-P-C4' energy: -70.042
flat angles P-C4'-P energy: -39.465
tors. eta vs tors. theta energy: -79.900
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -869.000694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.000694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.594681 (E_RNA)
where:
Base-Base interactions energy: -564.156
where: short stacking energy: -258.554
Base-Backbone interact. energy: -0.534
local terms energy: -304.904773
where:
bonds (distance) C4'-P energy: -71.568
bonds (distance) P-C4' energy: -64.054
flat angles C4'-P-C4' energy: -52.222
flat angles P-C4'-P energy: -50.198
tors. eta vs tors. theta energy: -66.862
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -927.984829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.984829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.556796 (E_RNA)
where:
Base-Base interactions energy: -621.041
where: short stacking energy: -274.896
Base-Backbone interact. energy: -1.027
local terms energy: -307.931008
where:
bonds (distance) C4'-P energy: -62.442
bonds (distance) P-C4' energy: -65.693
flat angles C4'-P-C4' energy: -65.471
flat angles P-C4'-P energy: -45.627
tors. eta vs tors. theta energy: -68.698
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -835.966482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.966482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.710758 (E_RNA)
where:
Base-Base interactions energy: -560.783
where: short stacking energy: -246.268
Base-Backbone interact. energy: 0.057
local terms energy: -275.984028
where:
bonds (distance) C4'-P energy: -55.033
bonds (distance) P-C4' energy: -59.064
flat angles C4'-P-C4' energy: -64.614
flat angles P-C4'-P energy: -37.533
tors. eta vs tors. theta energy: -59.740
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -806.398599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.398599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.605847 (E_RNA)
where:
Base-Base interactions energy: -549.789
where: short stacking energy: -235.271
Base-Backbone interact. energy: -0.878
local terms energy: -258.674680
where:
bonds (distance) C4'-P energy: -52.399
bonds (distance) P-C4' energy: -55.453
flat angles C4'-P-C4' energy: -54.653
flat angles P-C4'-P energy: -41.704
tors. eta vs tors. theta energy: -54.465
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.736 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -794.282660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.282660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.248660 (E_RNA)
where:
Base-Base interactions energy: -512.416
where: short stacking energy: -222.996
Base-Backbone interact. energy: -1.549
local terms energy: -281.283045
where:
bonds (distance) C4'-P energy: -54.196
bonds (distance) P-C4' energy: -60.055
flat angles C4'-P-C4' energy: -60.990
flat angles P-C4'-P energy: -52.259
tors. eta vs tors. theta energy: -53.783
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -1223.827949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.827949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.071421 (E_RNA)
where:
Base-Base interactions energy: -865.204
where: short stacking energy: -333.782
Base-Backbone interact. energy: -0.882
local terms energy: -357.985084
where:
bonds (distance) C4'-P energy: -65.398
bonds (distance) P-C4' energy: -71.625
flat angles C4'-P-C4' energy: -72.776
flat angles P-C4'-P energy: -51.647
tors. eta vs tors. theta energy: -96.539
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -1188.513725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.513725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.338298 (E_RNA)
where:
Base-Base interactions energy: -845.324
where: short stacking energy: -341.157
Base-Backbone interact. energy: 0.155
local terms energy: -344.168848
where:
bonds (distance) C4'-P energy: -74.766
bonds (distance) P-C4' energy: -68.184
flat angles C4'-P-C4' energy: -72.455
flat angles P-C4'-P energy: -38.981
tors. eta vs tors. theta energy: -89.782
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -1110.845273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.845273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.263794 (E_RNA)
where:
Base-Base interactions energy: -762.982
where: short stacking energy: -333.806
Base-Backbone interact. energy: -0.127
local terms energy: -348.154577
where:
bonds (distance) C4'-P energy: -60.379
bonds (distance) P-C4' energy: -63.669
flat angles C4'-P-C4' energy: -68.596
flat angles P-C4'-P energy: -63.164
tors. eta vs tors. theta energy: -92.346
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -1117.198432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.198432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.906608 (E_RNA)
where:
Base-Base interactions energy: -755.125
where: short stacking energy: -330.534
Base-Backbone interact. energy: 0.630
local terms energy: -363.411102
where:
bonds (distance) C4'-P energy: -65.992
bonds (distance) P-C4' energy: -69.650
flat angles C4'-P-C4' energy: -76.254
flat angles P-C4'-P energy: -52.476
tors. eta vs tors. theta energy: -99.039
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -1024.767337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.767337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.366627 (E_RNA)
where:
Base-Base interactions energy: -722.387
where: short stacking energy: -298.960
Base-Backbone interact. energy: -2.006
local terms energy: -300.974263
where:
bonds (distance) C4'-P energy: -47.654
bonds (distance) P-C4' energy: -58.567
flat angles C4'-P-C4' energy: -65.095
flat angles P-C4'-P energy: -39.381
tors. eta vs tors. theta energy: -90.277
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -870.290226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.290226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.744844 (E_RNA)
where:
Base-Base interactions energy: -577.993
where: short stacking energy: -262.234
Base-Backbone interact. energy: -0.852
local terms energy: -292.739872
where:
bonds (distance) C4'-P energy: -56.508
bonds (distance) P-C4' energy: -58.584
flat angles C4'-P-C4' energy: -67.436
flat angles P-C4'-P energy: -43.120
tors. eta vs tors. theta energy: -67.092
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -911.555192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.555192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.810072 (E_RNA)
where:
Base-Base interactions energy: -623.612
where: short stacking energy: -283.437
Base-Backbone interact. energy: -0.618
local terms energy: -288.580374
where:
bonds (distance) C4'-P energy: -52.751
bonds (distance) P-C4' energy: -61.438
flat angles C4'-P-C4' energy: -64.154
flat angles P-C4'-P energy: -39.165
tors. eta vs tors. theta energy: -71.073
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: 8, replica: 3
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -822.737945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.737945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.405162 (E_RNA)
where:
Base-Base interactions energy: -552.851
where: short stacking energy: -253.643
Base-Backbone interact. energy: -0.704
local terms energy: -269.849398
where:
bonds (distance) C4'-P energy: -56.548
bonds (distance) P-C4' energy: -55.060
flat angles C4'-P-C4' energy: -60.008
flat angles P-C4'-P energy: -39.315
tors. eta vs tors. theta energy: -58.918
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -786.314742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.314742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.849532 (E_RNA)
where:
Base-Base interactions energy: -515.537
where: short stacking energy: -213.699
Base-Backbone interact. energy: 1.832
local terms energy: -273.144656
where:
bonds (distance) C4'-P energy: -56.295
bonds (distance) P-C4' energy: -68.306
flat angles C4'-P-C4' energy: -60.575
flat angles P-C4'-P energy: -39.367
tors. eta vs tors. theta energy: -48.601
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -754.412881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.412881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.917217 (E_RNA)
where:
Base-Base interactions energy: -507.717
where: short stacking energy: -213.064
Base-Backbone interact. energy: 2.333
local terms energy: -250.533681
where:
bonds (distance) C4'-P energy: -57.054
bonds (distance) P-C4' energy: -56.065
flat angles C4'-P-C4' energy: -59.412
flat angles P-C4'-P energy: -33.363
tors. eta vs tors. theta energy: -44.639
Dist. restrs. and SS energy: 1.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -1232.943519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.943519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.205954 (E_RNA)
where:
Base-Base interactions energy: -863.342
where: short stacking energy: -349.418
Base-Backbone interact. energy: -1.385
local terms energy: -368.479053
where:
bonds (distance) C4'-P energy: -67.922
bonds (distance) P-C4' energy: -70.890
flat angles C4'-P-C4' energy: -78.939
flat angles P-C4'-P energy: -55.757
tors. eta vs tors. theta energy: -94.972
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -1188.492937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.492937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.736502 (E_RNA)
where:
Base-Base interactions energy: -842.740
where: short stacking energy: -333.669
Base-Backbone interact. energy: -0.140
local terms energy: -345.856094
where:
bonds (distance) C4'-P energy: -58.363
bonds (distance) P-C4' energy: -67.002
flat angles C4'-P-C4' energy: -78.640
flat angles P-C4'-P energy: -49.018
tors. eta vs tors. theta energy: -92.833
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -1112.313752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.313752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.752394 (E_RNA)
where:
Base-Base interactions energy: -763.549
where: short stacking energy: -311.393
Base-Backbone interact. energy: -2.250
local terms energy: -346.953970
where:
bonds (distance) C4'-P energy: -72.576
bonds (distance) P-C4' energy: -64.782
flat angles C4'-P-C4' energy: -74.772
flat angles P-C4'-P energy: -51.943
tors. eta vs tors. theta energy: -82.880
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -1071.531893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.531893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.520708 (E_RNA)
where:
Base-Base interactions energy: -730.884
where: short stacking energy: -304.962
Base-Backbone interact. energy: -2.489
local terms energy: -339.147778
where:
bonds (distance) C4'-P energy: -63.517
bonds (distance) P-C4' energy: -65.915
flat angles C4'-P-C4' energy: -73.846
flat angles P-C4'-P energy: -46.010
tors. eta vs tors. theta energy: -89.861
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -1026.466817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.466817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.040971 (E_RNA)
where:
Base-Base interactions energy: -713.716
where: short stacking energy: -299.156
Base-Backbone interact. energy: -0.835
local terms energy: -312.490515
where:
bonds (distance) C4'-P energy: -54.835
bonds (distance) P-C4' energy: -61.331
flat angles C4'-P-C4' energy: -71.478
flat angles P-C4'-P energy: -39.987
tors. eta vs tors. theta energy: -84.860
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -923.768892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.768892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.138972 (E_RNA)
where:
Base-Base interactions energy: -618.559
where: short stacking energy: -257.002
Base-Backbone interact. energy: -0.138
local terms energy: -305.441876
where:
bonds (distance) C4'-P energy: -55.218
bonds (distance) P-C4' energy: -61.157
flat angles C4'-P-C4' energy: -66.608
flat angles P-C4'-P energy: -53.290
tors. eta vs tors. theta energy: -69.169
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -841.194298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.194298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.902778 (E_RNA)
where:
Base-Base interactions energy: -554.725
where: short stacking energy: -245.181
Base-Backbone interact. energy: -1.837
local terms energy: -285.341056
where:
bonds (distance) C4'-P energy: -48.883
bonds (distance) P-C4' energy: -69.140
flat angles C4'-P-C4' energy: -68.437
flat angles P-C4'-P energy: -36.388
tors. eta vs tors. theta energy: -62.493
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -824.829017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.829017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.153355 (E_RNA)
where:
Base-Base interactions energy: -542.786
where: short stacking energy: -237.671
Base-Backbone interact. energy: -0.714
local terms energy: -283.656435
where:
bonds (distance) C4'-P energy: -60.351
bonds (distance) P-C4' energy: -57.321
flat angles C4'-P-C4' energy: -56.342
flat angles P-C4'-P energy: -44.994
tors. eta vs tors. theta energy: -64.648
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.003 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -792.910785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.910785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.240974 (E_RNA)
where:
Base-Base interactions energy: -516.170
where: short stacking energy: -214.806
Base-Backbone interact. energy: -1.361
local terms energy: -277.682764
where:
bonds (distance) C4'-P energy: -57.454
bonds (distance) P-C4' energy: -56.500
flat angles C4'-P-C4' energy: -65.021
flat angles P-C4'-P energy: -45.475
tors. eta vs tors. theta energy: -53.233
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -776.441221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.441221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.152096 (E_RNA)
where:
Base-Base interactions energy: -527.736
where: short stacking energy: -222.377
Base-Backbone interact. energy: -0.079
local terms energy: -249.337516
where:
bonds (distance) C4'-P energy: -44.450
bonds (distance) P-C4' energy: -48.033
flat angles C4'-P-C4' energy: -65.149
flat angles P-C4'-P energy: -36.860
tors. eta vs tors. theta energy: -54.845
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -1205.781666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.781666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.991585 (E_RNA)
where:
Base-Base interactions energy: -862.020
where: short stacking energy: -322.966
Base-Backbone interact. energy: -0.137
local terms energy: -343.834809
where:
bonds (distance) C4'-P energy: -67.016
bonds (distance) P-C4' energy: -66.386
flat angles C4'-P-C4' energy: -69.331
flat angles P-C4'-P energy: -54.404
tors. eta vs tors. theta energy: -86.698
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -1185.680697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.680697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.176145 (E_RNA)
where:
Base-Base interactions energy: -837.437
where: short stacking energy: -344.189
Base-Backbone interact. energy: 2.080
local terms energy: -350.819059
where:
bonds (distance) C4'-P energy: -67.904
bonds (distance) P-C4' energy: -66.908
flat angles C4'-P-C4' energy: -75.999
flat angles P-C4'-P energy: -53.149
tors. eta vs tors. theta energy: -86.859
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -1122.127087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.127087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.893221 (E_RNA)
where:
Base-Base interactions energy: -778.355
where: short stacking energy: -323.281
Base-Backbone interact. energy: -0.918
local terms energy: -343.619489
where:
bonds (distance) C4'-P energy: -61.266
bonds (distance) P-C4' energy: -59.741
flat angles C4'-P-C4' energy: -73.932
flat angles P-C4'-P energy: -56.094
tors. eta vs tors. theta energy: -92.586
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -1074.953505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.953505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.554200 (E_RNA)
where:
Base-Base interactions energy: -733.623
where: short stacking energy: -326.548
Base-Backbone interact. energy: -1.070
local terms energy: -340.860830
where:
bonds (distance) C4'-P energy: -58.646
bonds (distance) P-C4' energy: -60.653
flat angles C4'-P-C4' energy: -77.268
flat angles P-C4'-P energy: -53.533
tors. eta vs tors. theta energy: -90.760
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -1049.774030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.774030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.110044 (E_RNA)
where:
Base-Base interactions energy: -723.458
where: short stacking energy: -295.405
Base-Backbone interact. energy: -2.106
local terms energy: -324.546172
where:
bonds (distance) C4'-P energy: -60.669
bonds (distance) P-C4' energy: -67.443
flat angles C4'-P-C4' energy: -70.242
flat angles P-C4'-P energy: -42.332
tors. eta vs tors. theta energy: -83.859
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -955.865236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.865236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.820124 (E_RNA)
where:
Base-Base interactions energy: -638.403
where: short stacking energy: -274.416
Base-Backbone interact. energy: 2.336
local terms energy: -320.753349
where:
bonds (distance) C4'-P energy: -64.506
bonds (distance) P-C4' energy: -62.839
flat angles C4'-P-C4' energy: -64.402
flat angles P-C4'-P energy: -49.516
tors. eta vs tors. theta energy: -79.489
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -857.992714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.992714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.361941 (E_RNA)
where:
Base-Base interactions energy: -577.216
where: short stacking energy: -260.893
Base-Backbone interact. energy: -1.345
local terms energy: -279.800730
where:
bonds (distance) C4'-P energy: -54.890
bonds (distance) P-C4' energy: -70.440
flat angles C4'-P-C4' energy: -52.933
flat angles P-C4'-P energy: -37.842
tors. eta vs tors. theta energy: -63.696
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -817.797904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.797904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.242536 (E_RNA)
where:
Base-Base interactions energy: -555.654
where: short stacking energy: -232.812
Base-Backbone interact. energy: -1.599
local terms energy: -260.990050
where:
bonds (distance) C4'-P energy: -44.419
bonds (distance) P-C4' energy: -61.364
flat angles C4'-P-C4' energy: -65.571
flat angles P-C4'-P energy: -44.419
tors. eta vs tors. theta energy: -45.217
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -820.390012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.390012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.183453 (E_RNA)
where:
Base-Base interactions energy: -536.211
where: short stacking energy: -246.356
Base-Backbone interact. energy: -1.861
local terms energy: -283.111823
where:
bonds (distance) C4'-P energy: -48.658
bonds (distance) P-C4' energy: -60.976
flat angles C4'-P-C4' energy: -66.247
flat angles P-C4'-P energy: -43.040
tors. eta vs tors. theta energy: -64.192
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -763.571773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.571773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.034617 (E_RNA)
where:
Base-Base interactions energy: -534.639
where: short stacking energy: -221.171
Base-Backbone interact. energy: 0.586
local terms energy: -229.981568
where:
bonds (distance) C4'-P energy: -43.424
bonds (distance) P-C4' energy: -60.654
flat angles C4'-P-C4' energy: -40.575
flat angles P-C4'-P energy: -33.634
tors. eta vs tors. theta energy: -51.695
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -1205.859097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.859097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.534946 (E_RNA)
where:
Base-Base interactions energy: -861.057
where: short stacking energy: -326.697
Base-Backbone interact. energy: -1.098
local terms energy: -344.380445
where:
bonds (distance) C4'-P energy: -66.307
bonds (distance) P-C4' energy: -69.441
flat angles C4'-P-C4' energy: -71.193
flat angles P-C4'-P energy: -53.565
tors. eta vs tors. theta energy: -83.875
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -1195.923318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.923318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.331174 (E_RNA)
where:
Base-Base interactions energy: -841.218
where: short stacking energy: -338.004
Base-Backbone interact. energy: 0.325
local terms energy: -355.438375
where:
bonds (distance) C4'-P energy: -72.579
bonds (distance) P-C4' energy: -69.087
flat angles C4'-P-C4' energy: -80.825
flat angles P-C4'-P energy: -39.710
tors. eta vs tors. theta energy: -93.238
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -1150.541057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.541057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.772771 (E_RNA)
where:
Base-Base interactions energy: -812.336
where: short stacking energy: -350.906
Base-Backbone interact. energy: -1.490
local terms energy: -336.947176
where:
bonds (distance) C4'-P energy: -63.487
bonds (distance) P-C4' energy: -59.440
flat angles C4'-P-C4' energy: -77.625
flat angles P-C4'-P energy: -46.029
tors. eta vs tors. theta energy: -90.366
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -1077.266965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.266965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.682468 (E_RNA)
where:
Base-Base interactions energy: -738.614
where: short stacking energy: -324.262
Base-Backbone interact. energy: -0.727
local terms energy: -338.341863
where:
bonds (distance) C4'-P energy: -67.543
bonds (distance) P-C4' energy: -59.740
flat angles C4'-P-C4' energy: -65.683
flat angles P-C4'-P energy: -54.503
tors. eta vs tors. theta energy: -90.873
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -1020.661521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.661521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.960496 (E_RNA)
where:
Base-Base interactions energy: -698.872
where: short stacking energy: -310.701
Base-Backbone interact. energy: -0.001
local terms energy: -322.087404
where:
bonds (distance) C4'-P energy: -64.240
bonds (distance) P-C4' energy: -63.626
flat angles C4'-P-C4' energy: -69.538
flat angles P-C4'-P energy: -38.673
tors. eta vs tors. theta energy: -86.010
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -952.322733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.322733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.654873 (E_RNA)
where:
Base-Base interactions energy: -659.205
where: short stacking energy: -276.419
Base-Backbone interact. energy: -0.376
local terms energy: -293.073957
where:
bonds (distance) C4'-P energy: -63.698
bonds (distance) P-C4' energy: -51.608
flat angles C4'-P-C4' energy: -63.935
flat angles P-C4'-P energy: -42.307
tors. eta vs tors. theta energy: -71.527
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -850.108104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.108104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.193276 (E_RNA)
where:
Base-Base interactions energy: -561.853
where: short stacking energy: -234.933
Base-Backbone interact. energy: 0.694
local terms energy: -290.034530
where:
bonds (distance) C4'-P energy: -59.238
bonds (distance) P-C4' energy: -56.427
flat angles C4'-P-C4' energy: -71.526
flat angles P-C4'-P energy: -47.625
tors. eta vs tors. theta energy: -55.220
Dist. restrs. and SS energy: 1.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -852.185249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.185249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.839741 (E_RNA)
where:
Base-Base interactions energy: -584.243
where: short stacking energy: -247.249
Base-Backbone interact. energy: 0.760
local terms energy: -269.356539
where:
bonds (distance) C4'-P energy: -61.050
bonds (distance) P-C4' energy: -52.701
flat angles C4'-P-C4' energy: -65.260
flat angles P-C4'-P energy: -36.886
tors. eta vs tors. theta energy: -53.459
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -804.538367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.538367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.328289 (E_RNA)
where:
Base-Base interactions energy: -536.502
where: short stacking energy: -225.338
Base-Backbone interact. energy: -0.611
local terms energy: -268.320786
where:
bonds (distance) C4'-P energy: -53.153
bonds (distance) P-C4' energy: -59.374
flat angles C4'-P-C4' energy: -68.989
flat angles P-C4'-P energy: -34.376
tors. eta vs tors. theta energy: -52.428
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -740.177934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.177934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.589090 (E_RNA)
where:
Base-Base interactions energy: -481.239
where: short stacking energy: -194.358
Base-Backbone interact. energy: 2.303
local terms energy: -261.985490
where:
bonds (distance) C4'-P energy: -58.058
bonds (distance) P-C4' energy: -62.241
flat angles C4'-P-C4' energy: -53.698
flat angles P-C4'-P energy: -41.209
tors. eta vs tors. theta energy: -46.779
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -1208.138299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.138299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.721720 (E_RNA)
where:
Base-Base interactions energy: -848.946
where: short stacking energy: -361.340
Base-Backbone interact. energy: -1.173
local terms energy: -358.602916
where:
bonds (distance) C4'-P energy: -61.838
bonds (distance) P-C4' energy: -76.029
flat angles C4'-P-C4' energy: -68.590
flat angles P-C4'-P energy: -54.642
tors. eta vs tors. theta energy: -97.503
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -1194.285253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.285253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.883638 (E_RNA)
where:
Base-Base interactions energy: -839.141
where: short stacking energy: -328.880
Base-Backbone interact. energy: 0.913
local terms energy: -356.655341
where:
bonds (distance) C4'-P energy: -61.507
bonds (distance) P-C4' energy: -69.111
flat angles C4'-P-C4' energy: -77.292
flat angles P-C4'-P energy: -58.889
tors. eta vs tors. theta energy: -89.857
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -1145.525466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.525466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.540189 (E_RNA)
where:
Base-Base interactions energy: -794.863
where: short stacking energy: -340.531
Base-Backbone interact. energy: -0.312
local terms energy: -351.365069
where:
bonds (distance) C4'-P energy: -68.157
bonds (distance) P-C4' energy: -67.087
flat angles C4'-P-C4' energy: -70.589
flat angles P-C4'-P energy: -52.386
tors. eta vs tors. theta energy: -93.146
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -1097.553364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.553364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.893776 (E_RNA)
where:
Base-Base interactions energy: -749.307
where: short stacking energy: -332.665
Base-Backbone interact. energy: 0.069
local terms energy: -348.655759
where:
bonds (distance) C4'-P energy: -66.985
bonds (distance) P-C4' energy: -69.252
flat angles C4'-P-C4' energy: -72.411
flat angles P-C4'-P energy: -48.801
tors. eta vs tors. theta energy: -91.206
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -1010.161578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.161578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.882202 (E_RNA)
where:
Base-Base interactions energy: -684.890
where: short stacking energy: -294.956
Base-Backbone interact. energy: 1.583
local terms energy: -327.575964
where:
bonds (distance) C4'-P energy: -67.496
bonds (distance) P-C4' energy: -56.603
flat angles C4'-P-C4' energy: -69.052
flat angles P-C4'-P energy: -51.093
tors. eta vs tors. theta energy: -83.332
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -939.906030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.906030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.449324 (E_RNA)
where:
Base-Base interactions energy: -639.915
where: short stacking energy: -261.468
Base-Backbone interact. energy: -0.884
local terms energy: -299.926442
where:
bonds (distance) C4'-P energy: -60.281
bonds (distance) P-C4' energy: -58.794
flat angles C4'-P-C4' energy: -65.410
flat angles P-C4'-P energy: -42.503
tors. eta vs tors. theta energy: -72.939
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -887.506633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.506633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.599284 (E_RNA)
where:
Base-Base interactions energy: -593.803
where: short stacking energy: -258.380
Base-Backbone interact. energy: 0.878
local terms energy: -295.674451
where:
bonds (distance) C4'-P energy: -48.042
bonds (distance) P-C4' energy: -65.770
flat angles C4'-P-C4' energy: -67.578
flat angles P-C4'-P energy: -41.882
tors. eta vs tors. theta energy: -72.403
Dist. restrs. and SS energy: 1.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -828.476311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.476311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.710968 (E_RNA)
where:
Base-Base interactions energy: -562.675
where: short stacking energy: -236.971
Base-Backbone interact. energy: -1.155
local terms energy: -264.881216
where:
bonds (distance) C4'-P energy: -47.673
bonds (distance) P-C4' energy: -57.420
flat angles C4'-P-C4' energy: -56.286
flat angles P-C4'-P energy: -52.264
tors. eta vs tors. theta energy: -51.238
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -829.158230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.158230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.984095 (E_RNA)
where:
Base-Base interactions energy: -584.994
where: short stacking energy: -238.800
Base-Backbone interact. energy: -1.046
local terms energy: -244.367438
where:
bonds (distance) C4'-P energy: -51.437
bonds (distance) P-C4' energy: -45.862
flat angles C4'-P-C4' energy: -58.762
flat angles P-C4'-P energy: -39.033
tors. eta vs tors. theta energy: -49.273
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -782.481420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.481420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.514493 (E_RNA)
where:
Base-Base interactions energy: -522.944
where: short stacking energy: -220.834
Base-Backbone interact. energy: 3.979
local terms energy: -264.549240
where:
bonds (distance) C4'-P energy: -54.032
bonds (distance) P-C4' energy: -59.881
flat angles C4'-P-C4' energy: -48.542
flat angles P-C4'-P energy: -46.541
tors. eta vs tors. theta energy: -55.553
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -1210.976262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.976262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.145173 (E_RNA)
where:
Base-Base interactions energy: -848.818
where: short stacking energy: -346.420
Base-Backbone interact. energy: 0.161
local terms energy: -362.488545
where:
bonds (distance) C4'-P energy: -72.184
bonds (distance) P-C4' energy: -70.708
flat angles C4'-P-C4' energy: -76.194
flat angles P-C4'-P energy: -56.671
tors. eta vs tors. theta energy: -86.733
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -1195.491756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.491756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.618472 (E_RNA)
where:
Base-Base interactions energy: -824.888
where: short stacking energy: -365.829
Base-Backbone interact. energy: -1.454
local terms energy: -369.276242
where:
bonds (distance) C4'-P energy: -63.457
bonds (distance) P-C4' energy: -71.796
flat angles C4'-P-C4' energy: -81.739
flat angles P-C4'-P energy: -49.144
tors. eta vs tors. theta energy: -103.139
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -1157.598888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.598888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.068704 (E_RNA)
where:
Base-Base interactions energy: -831.638
where: short stacking energy: -312.964
Base-Backbone interact. energy: -0.447
local terms energy: -326.689840
where:
bonds (distance) C4'-P energy: -63.496
bonds (distance) P-C4' energy: -64.822
flat angles C4'-P-C4' energy: -71.274
flat angles P-C4'-P energy: -40.377
tors. eta vs tors. theta energy: -86.722
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -1099.693775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.693775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.132542 (E_RNA)
where:
Base-Base interactions energy: -754.230
where: short stacking energy: -329.174
Base-Backbone interact. energy: -0.678
local terms energy: -345.224292
where:
bonds (distance) C4'-P energy: -57.412
bonds (distance) P-C4' energy: -60.013
flat angles C4'-P-C4' energy: -80.293
flat angles P-C4'-P energy: -51.989
tors. eta vs tors. theta energy: -95.518
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -1039.499682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.499682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.943653 (E_RNA)
where:
Base-Base interactions energy: -715.185
where: short stacking energy: -304.763
Base-Backbone interact. energy: -0.661
local terms energy: -324.097473
where:
bonds (distance) C4'-P energy: -50.851
bonds (distance) P-C4' energy: -69.934
flat angles C4'-P-C4' energy: -69.397
flat angles P-C4'-P energy: -46.272
tors. eta vs tors. theta energy: -87.644
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -974.600703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.600703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.629854 (E_RNA)
where:
Base-Base interactions energy: -671.722
where: short stacking energy: -292.367
Base-Backbone interact. energy: -0.997
local terms energy: -304.145581
where:
bonds (distance) C4'-P energy: -63.493
bonds (distance) P-C4' energy: -65.017
flat angles C4'-P-C4' energy: -64.797
flat angles P-C4'-P energy: -38.891
tors. eta vs tors. theta energy: -71.948
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -877.064785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.064785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.282346 (E_RNA)
where:
Base-Base interactions energy: -589.581
where: short stacking energy: -250.483
Base-Backbone interact. energy: 0.730
local terms energy: -288.431246
where:
bonds (distance) C4'-P energy: -63.880
bonds (distance) P-C4' energy: -58.972
flat angles C4'-P-C4' energy: -61.901
flat angles P-C4'-P energy: -46.854
tors. eta vs tors. theta energy: -56.825
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -815.904146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.904146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.140192 (E_RNA)
where:
Base-Base interactions energy: -522.442
where: short stacking energy: -242.995
Base-Backbone interact. energy: 1.305
local terms energy: -296.002648
where:
bonds (distance) C4'-P energy: -59.613
bonds (distance) P-C4' energy: -55.986
flat angles C4'-P-C4' energy: -68.474
flat angles P-C4'-P energy: -47.739
tors. eta vs tors. theta energy: -64.191
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: 9, replica: 9
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -767.169078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.169078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.853448 (E_RNA)
where:
Base-Base interactions energy: -519.035
where: short stacking energy: -212.532
Base-Backbone interact. energy: 2.381
local terms energy: -251.917418
where:
bonds (distance) C4'-P energy: -67.403
bonds (distance) P-C4' energy: -47.820
flat angles C4'-P-C4' energy: -62.542
flat angles P-C4'-P energy: -30.786
tors. eta vs tors. theta energy: -43.367
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -770.500837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.500837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.811552 (E_RNA)
where:
Base-Base interactions energy: -507.599
where: short stacking energy: -223.762
Base-Backbone interact. energy: -1.865
local terms energy: -261.709802
where:
bonds (distance) C4'-P energy: -48.121
bonds (distance) P-C4' energy: -68.115
flat angles C4'-P-C4' energy: -55.190
flat angles P-C4'-P energy: -35.993
tors. eta vs tors. theta energy: -54.291
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -1208.621315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.621315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.043664 (E_RNA)
where:
Base-Base interactions energy: -867.741
where: short stacking energy: -354.284
Base-Backbone interact. energy: 0.484
local terms energy: -341.787046
where:
bonds (distance) C4'-P energy: -52.408
bonds (distance) P-C4' energy: -77.784
flat angles C4'-P-C4' energy: -79.836
flat angles P-C4'-P energy: -42.364
tors. eta vs tors. theta energy: -89.396
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -1210.343975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.343975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.837883 (E_RNA)
where:
Base-Base interactions energy: -832.284
where: short stacking energy: -352.969
Base-Backbone interact. energy: -1.898
local terms energy: -376.655197
where:
bonds (distance) C4'-P energy: -70.824
bonds (distance) P-C4' energy: -72.168
flat angles C4'-P-C4' energy: -76.192
flat angles P-C4'-P energy: -58.344
tors. eta vs tors. theta energy: -99.127
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -1164.169869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.169869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.616118 (E_RNA)
where:
Base-Base interactions energy: -817.162
where: short stacking energy: -322.464
Base-Backbone interact. energy: -2.749
local terms energy: -344.705150
where:
bonds (distance) C4'-P energy: -70.929
bonds (distance) P-C4' energy: -69.913
flat angles C4'-P-C4' energy: -71.728
flat angles P-C4'-P energy: -42.792
tors. eta vs tors. theta energy: -89.342
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -1092.389241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.389241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.964087 (E_RNA)
where:
Base-Base interactions energy: -755.966
where: short stacking energy: -328.744
Base-Backbone interact. energy: -1.776
local terms energy: -335.222410
where:
bonds (distance) C4'-P energy: -69.966
bonds (distance) P-C4' energy: -62.143
flat angles C4'-P-C4' energy: -70.953
flat angles P-C4'-P energy: -44.255
tors. eta vs tors. theta energy: -87.905
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -1066.163868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.163868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.494393 (E_RNA)
where:
Base-Base interactions energy: -736.662
where: short stacking energy: -321.959
Base-Backbone interact. energy: -1.278
local terms energy: -328.554573
where:
bonds (distance) C4'-P energy: -66.043
bonds (distance) P-C4' energy: -55.981
flat angles C4'-P-C4' energy: -70.776
flat angles P-C4'-P energy: -41.071
tors. eta vs tors. theta energy: -94.684
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -946.047195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.047195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.363115 (E_RNA)
where:
Base-Base interactions energy: -630.941
where: short stacking energy: -259.172
Base-Backbone interact. energy: -0.105
local terms energy: -315.423292
where:
bonds (distance) C4'-P energy: -65.313
bonds (distance) P-C4' energy: -66.070
flat angles C4'-P-C4' energy: -71.501
flat angles P-C4'-P energy: -52.737
tors. eta vs tors. theta energy: -59.802
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -879.517594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.517594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.744121 (E_RNA)
where:
Base-Base interactions energy: -597.160
where: short stacking energy: -273.949
Base-Backbone interact. energy: 2.307
local terms energy: -285.890904
where:
bonds (distance) C4'-P energy: -51.797
bonds (distance) P-C4' energy: -57.211
flat angles C4'-P-C4' energy: -63.905
flat angles P-C4'-P energy: -38.603
tors. eta vs tors. theta energy: -74.375
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: 8, replica: 6
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -814.347645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.347645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.846159 (E_RNA)
where:
Base-Base interactions energy: -538.752
where: short stacking energy: -233.053
Base-Backbone interact. energy: 0.018
local terms energy: -276.112540
where:
bonds (distance) C4'-P energy: -54.458
bonds (distance) P-C4' energy: -56.002
flat angles C4'-P-C4' energy: -73.076
flat angles P-C4'-P energy: -42.174
tors. eta vs tors. theta energy: -50.402
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -798.585169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.585169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.324828 (E_RNA)
where:
Base-Base interactions energy: -505.245
where: short stacking energy: -220.999
Base-Backbone interact. energy: -0.798
local terms energy: -293.281153
where:
bonds (distance) C4'-P energy: -69.364
bonds (distance) P-C4' energy: -69.269
flat angles C4'-P-C4' energy: -61.038
flat angles P-C4'-P energy: -39.698
tors. eta vs tors. theta energy: -53.912
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -765.456804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.456804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.715136 (E_RNA)
where:
Base-Base interactions energy: -512.597
where: short stacking energy: -202.321
Base-Backbone interact. energy: -0.912
local terms energy: -252.206460
where:
bonds (distance) C4'-P energy: -54.264
bonds (distance) P-C4' energy: -58.599
flat angles C4'-P-C4' energy: -59.740
flat angles P-C4'-P energy: -38.008
tors. eta vs tors. theta energy: -41.596
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -1220.973761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.973761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.134080 (E_RNA)
where:
Base-Base interactions energy: -843.080
where: short stacking energy: -346.940
Base-Backbone interact. energy: -1.732
local terms energy: -376.322402
where:
bonds (distance) C4'-P energy: -71.390
bonds (distance) P-C4' energy: -67.986
flat angles C4'-P-C4' energy: -80.598
flat angles P-C4'-P energy: -55.369
tors. eta vs tors. theta energy: -100.980
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -1188.514659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.514659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.791280 (E_RNA)
where:
Base-Base interactions energy: -839.762
where: short stacking energy: -343.069
Base-Backbone interact. energy: -1.938
local terms energy: -347.091152
where:
bonds (distance) C4'-P energy: -52.012
bonds (distance) P-C4' energy: -64.375
flat angles C4'-P-C4' energy: -83.768
flat angles P-C4'-P energy: -56.318
tors. eta vs tors. theta energy: -90.618
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -1185.551159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.551159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.815941 (E_RNA)
where:
Base-Base interactions energy: -820.117
where: short stacking energy: -354.439
Base-Backbone interact. energy: -0.482
local terms energy: -365.217569
where:
bonds (distance) C4'-P energy: -66.355
bonds (distance) P-C4' energy: -59.395
flat angles C4'-P-C4' energy: -80.179
flat angles P-C4'-P energy: -57.909
tors. eta vs tors. theta energy: -101.379
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -1104.864862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.864862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.300039 (E_RNA)
where:
Base-Base interactions energy: -766.280
where: short stacking energy: -323.470
Base-Backbone interact. energy: -0.810
local terms energy: -338.209605
where:
bonds (distance) C4'-P energy: -59.971
bonds (distance) P-C4' energy: -70.510
flat angles C4'-P-C4' energy: -67.242
flat angles P-C4'-P energy: -47.898
tors. eta vs tors. theta energy: -92.589
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -1025.701024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.701024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.259739 (E_RNA)
where:
Base-Base interactions energy: -707.029
where: short stacking energy: -322.120
Base-Backbone interact. energy: 0.559
local terms energy: -319.789545
where:
bonds (distance) C4'-P energy: -62.655
bonds (distance) P-C4' energy: -58.869
flat angles C4'-P-C4' energy: -64.131
flat angles P-C4'-P energy: -39.660
tors. eta vs tors. theta energy: -94.475
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -909.341890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.341890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.234226 (E_RNA)
where:
Base-Base interactions energy: -615.363
where: short stacking energy: -291.440
Base-Backbone interact. energy: 0.137
local terms energy: -295.008647
where:
bonds (distance) C4'-P energy: -67.005
bonds (distance) P-C4' energy: -59.259
flat angles C4'-P-C4' energy: -57.233
flat angles P-C4'-P energy: -36.625
tors. eta vs tors. theta energy: -74.887
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -956.044642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.044642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.862477 (E_RNA)
where:
Base-Base interactions energy: -645.382
where: short stacking energy: -279.925
Base-Backbone interact. energy: -1.145
local terms energy: -310.336074
where:
bonds (distance) C4'-P energy: -51.911
bonds (distance) P-C4' energy: -65.370
flat angles C4'-P-C4' energy: -59.304
flat angles P-C4'-P energy: -49.657
tors. eta vs tors. theta energy: -84.094
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: 8, replica: 6
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -827.436378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.436378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.374820 (E_RNA)
where:
Base-Base interactions energy: -554.699
where: short stacking energy: -251.947
Base-Backbone interact. energy: -0.737
local terms energy: -272.939033
where:
bonds (distance) C4'-P energy: -50.095
bonds (distance) P-C4' energy: -61.038
flat angles C4'-P-C4' energy: -58.818
flat angles P-C4'-P energy: -42.198
tors. eta vs tors. theta energy: -60.791
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -806.747410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.747410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.235018 (E_RNA)
where:
Base-Base interactions energy: -570.297
where: short stacking energy: -246.635
Base-Backbone interact. energy: -0.966
local terms energy: -235.972828
where:
bonds (distance) C4'-P energy: -32.435
bonds (distance) P-C4' energy: -45.881
flat angles C4'-P-C4' energy: -61.283
flat angles P-C4'-P energy: -37.855
tors. eta vs tors. theta energy: -58.519
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -758.853614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.853614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.818259 (E_RNA)
where:
Base-Base interactions energy: -507.519
where: short stacking energy: -218.736
Base-Backbone interact. energy: -1.724
local terms energy: -250.574639
where:
bonds (distance) C4'-P energy: -39.423
bonds (distance) P-C4' energy: -59.418
flat angles C4'-P-C4' energy: -63.998
flat angles P-C4'-P energy: -28.176
tors. eta vs tors. theta energy: -59.560
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -1218.403267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.403267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.144531 (E_RNA)
where:
Base-Base interactions energy: -862.742
where: short stacking energy: -354.371
Base-Backbone interact. energy: 0.420
local terms energy: -356.822329
where:
bonds (distance) C4'-P energy: -62.482
bonds (distance) P-C4' energy: -71.771
flat angles C4'-P-C4' energy: -77.921
flat angles P-C4'-P energy: -49.285
tors. eta vs tors. theta energy: -95.363
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -1186.669605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.669605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.971476 (E_RNA)
where:
Base-Base interactions energy: -848.062
where: short stacking energy: -328.576
Base-Backbone interact. energy: -0.425
local terms energy: -338.484240
where:
bonds (distance) C4'-P energy: -64.332
bonds (distance) P-C4' energy: -65.815
flat angles C4'-P-C4' energy: -72.887
flat angles P-C4'-P energy: -40.404
tors. eta vs tors. theta energy: -95.047
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -1164.553400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.553400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.616471 (E_RNA)
where:
Base-Base interactions energy: -824.371
where: short stacking energy: -352.016
Base-Backbone interact. energy: -0.358
local terms energy: -339.888110
where:
bonds (distance) C4'-P energy: -69.565
bonds (distance) P-C4' energy: -68.131
flat angles C4'-P-C4' energy: -68.520
flat angles P-C4'-P energy: -42.460
tors. eta vs tors. theta energy: -91.211
Dist. restrs. and SS energy: 0.063 (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: 8
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -1055.821863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.821863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.032477 (E_RNA)
where:
Base-Base interactions energy: -721.471
where: short stacking energy: -305.480
Base-Backbone interact. energy: -0.428
local terms energy: -334.133413
where:
bonds (distance) C4'-P energy: -70.607
bonds (distance) P-C4' energy: -60.607
flat angles C4'-P-C4' energy: -73.093
flat angles P-C4'-P energy: -40.772
tors. eta vs tors. theta energy: -89.054
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -1018.072646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.072646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.578538 (E_RNA)
where:
Base-Base interactions energy: -692.685
where: short stacking energy: -295.002
Base-Backbone interact. energy: -0.916
local terms energy: -324.991270
where:
bonds (distance) C4'-P energy: -66.692
bonds (distance) P-C4' energy: -57.776
flat angles C4'-P-C4' energy: -71.932
flat angles P-C4'-P energy: -51.686
tors. eta vs tors. theta energy: -76.904
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -899.267118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.267118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.371120 (E_RNA)
where:
Base-Base interactions energy: -597.446
where: short stacking energy: -263.035
Base-Backbone interact. energy: 1.838
local terms energy: -303.763174
where:
bonds (distance) C4'-P energy: -57.139
bonds (distance) P-C4' energy: -70.682
flat angles C4'-P-C4' energy: -70.331
flat angles P-C4'-P energy: -42.534
tors. eta vs tors. theta energy: -63.077
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -924.539304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.539304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.709806 (E_RNA)
where:
Base-Base interactions energy: -644.622
where: short stacking energy: -290.230
Base-Backbone interact. energy: -1.798
local terms energy: -278.289669
where:
bonds (distance) C4'-P energy: -42.608
bonds (distance) P-C4' energy: -55.181
flat angles C4'-P-C4' energy: -70.364
flat angles P-C4'-P energy: -37.113
tors. eta vs tors. theta energy: -73.023
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -810.439885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.439885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.680914 (E_RNA)
where:
Base-Base interactions energy: -554.556
where: short stacking energy: -222.112
Base-Backbone interact. energy: -2.567
local terms energy: -253.558810
where:
bonds (distance) C4'-P energy: -44.441
bonds (distance) P-C4' energy: -47.628
flat angles C4'-P-C4' energy: -62.989
flat angles P-C4'-P energy: -40.265
tors. eta vs tors. theta energy: -58.235
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -785.396782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.396782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.896290 (E_RNA)
where:
Base-Base interactions energy: -518.284
where: short stacking energy: -216.086
Base-Backbone interact. energy: -0.679
local terms energy: -268.932331
where:
bonds (distance) C4'-P energy: -52.379
bonds (distance) P-C4' energy: -63.804
flat angles C4'-P-C4' energy: -60.974
flat angles P-C4'-P energy: -38.817
tors. eta vs tors. theta energy: -52.959
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: 10, replica: 3
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -776.058642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.058642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.573432 (E_RNA)
where:
Base-Base interactions energy: -490.849
where: short stacking energy: -197.946
Base-Backbone interact. energy: 0.199
local terms energy: -285.923230
where:
bonds (distance) C4'-P energy: -63.195
bonds (distance) P-C4' energy: -62.036
flat angles C4'-P-C4' energy: -65.359
flat angles P-C4'-P energy: -44.716
tors. eta vs tors. theta energy: -50.616
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -1224.167663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.167663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.458737 (E_RNA)
where:
Base-Base interactions energy: -862.096
where: short stacking energy: -354.068
Base-Backbone interact. energy: -1.000
local terms energy: -361.362763
where:
bonds (distance) C4'-P energy: -68.983
bonds (distance) P-C4' energy: -70.965
flat angles C4'-P-C4' energy: -71.757
flat angles P-C4'-P energy: -45.218
tors. eta vs tors. theta energy: -104.440
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -1159.120729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.120729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.581585 (E_RNA)
where:
Base-Base interactions energy: -807.262
where: short stacking energy: -346.037
Base-Backbone interact. energy: 0.362
local terms energy: -352.681739
where:
bonds (distance) C4'-P energy: -63.065
bonds (distance) P-C4' energy: -66.821
flat angles C4'-P-C4' energy: -74.023
flat angles P-C4'-P energy: -54.486
tors. eta vs tors. theta energy: -94.288
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -1177.196311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.196311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.578749 (E_RNA)
where:
Base-Base interactions energy: -837.471
where: short stacking energy: -326.147
Base-Backbone interact. energy: -0.975
local terms energy: -339.132924
where:
bonds (distance) C4'-P energy: -54.718
bonds (distance) P-C4' energy: -72.174
flat angles C4'-P-C4' energy: -74.226
flat angles P-C4'-P energy: -52.275
tors. eta vs tors. theta energy: -85.739
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -1039.557103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.557103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.909542 (E_RNA)
where:
Base-Base interactions energy: -712.925
where: short stacking energy: -309.928
Base-Backbone interact. energy: -0.482
local terms energy: -326.502753
where:
bonds (distance) C4'-P energy: -67.819
bonds (distance) P-C4' energy: -62.729
flat angles C4'-P-C4' energy: -71.945
flat angles P-C4'-P energy: -41.427
tors. eta vs tors. theta energy: -82.583
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -990.162727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.162727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.813715 (E_RNA)
where:
Base-Base interactions energy: -681.112
where: short stacking energy: -293.518
Base-Backbone interact. energy: 0.563
local terms energy: -310.264460
where:
bonds (distance) C4'-P energy: -53.626
bonds (distance) P-C4' energy: -68.848
flat angles C4'-P-C4' energy: -73.286
flat angles P-C4'-P energy: -36.011
tors. eta vs tors. theta energy: -78.494
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -942.572517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.572517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.951203 (E_RNA)
where:
Base-Base interactions energy: -632.285
where: short stacking energy: -264.069
Base-Backbone interact. energy: 0.723
local terms energy: -311.389648
where:
bonds (distance) C4'-P energy: -57.203
bonds (distance) P-C4' energy: -57.927
flat angles C4'-P-C4' energy: -75.021
flat angles P-C4'-P energy: -51.439
tors. eta vs tors. theta energy: -69.799
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -892.645754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.645754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.895357 (E_RNA)
where:
Base-Base interactions energy: -585.769
where: short stacking energy: -273.929
Base-Backbone interact. energy: 1.419
local terms energy: -308.546209
where:
bonds (distance) C4'-P energy: -65.143
bonds (distance) P-C4' energy: -48.474
flat angles C4'-P-C4' energy: -75.413
flat angles P-C4'-P energy: -45.078
tors. eta vs tors. theta energy: -74.438
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -796.852567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.852567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.664137 (E_RNA)
where:
Base-Base interactions energy: -527.778
where: short stacking energy: -224.433
Base-Backbone interact. energy: 0.064
local terms energy: -273.219741
where:
bonds (distance) C4'-P energy: -56.440
bonds (distance) P-C4' energy: -60.242
flat angles C4'-P-C4' energy: -71.220
flat angles P-C4'-P energy: -37.513
tors. eta vs tors. theta energy: -47.805
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.270 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -783.523111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.523111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.945618 (E_RNA)
where:
Base-Base interactions energy: -521.408
where: short stacking energy: -200.956
Base-Backbone interact. energy: -1.657
local terms energy: -260.881047
where:
bonds (distance) C4'-P energy: -55.631
bonds (distance) P-C4' energy: -59.411
flat angles C4'-P-C4' energy: -57.299
flat angles P-C4'-P energy: -43.548
tors. eta vs tors. theta energy: -44.993
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -783.369056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.369056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.816483 (E_RNA)
where:
Base-Base interactions energy: -519.061
where: short stacking energy: -227.759
Base-Backbone interact. energy: 0.356
local terms energy: -265.686269
where:
bonds (distance) C4'-P energy: -52.119
bonds (distance) P-C4' energy: -51.794
flat angles C4'-P-C4' energy: -68.685
flat angles P-C4'-P energy: -37.993
tors. eta vs tors. theta energy: -55.096
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -1227.865863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.865863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.295817 (E_RNA)
where:
Base-Base interactions energy: -853.610
where: short stacking energy: -353.156
Base-Backbone interact. energy: 1.913
local terms energy: -376.598973
where:
bonds (distance) C4'-P energy: -71.876
bonds (distance) P-C4' energy: -74.727
flat angles C4'-P-C4' energy: -82.693
flat angles P-C4'-P energy: -61.265
tors. eta vs tors. theta energy: -86.038
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -1193.405117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.405117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.936205 (E_RNA)
where:
Base-Base interactions energy: -829.027
where: short stacking energy: -358.744
Base-Backbone interact. energy: -2.063
local terms energy: -362.846451
where:
bonds (distance) C4'-P energy: -68.946
bonds (distance) P-C4' energy: -72.539
flat angles C4'-P-C4' energy: -66.315
flat angles P-C4'-P energy: -54.385
tors. eta vs tors. theta energy: -100.661
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -1156.693524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.693524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.307234 (E_RNA)
where:
Base-Base interactions energy: -819.431
where: short stacking energy: -333.775
Base-Backbone interact. energy: 4.810
local terms energy: -342.686383
where:
bonds (distance) C4'-P energy: -60.884
bonds (distance) P-C4' energy: -63.836
flat angles C4'-P-C4' energy: -73.789
flat angles P-C4'-P energy: -52.334
tors. eta vs tors. theta energy: -91.843
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -1048.933563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.933563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.046667 (E_RNA)
where:
Base-Base interactions energy: -748.348
where: short stacking energy: -329.142
Base-Backbone interact. energy: -0.867
local terms energy: -299.831761
where:
bonds (distance) C4'-P energy: -53.221
bonds (distance) P-C4' energy: -62.765
flat angles C4'-P-C4' energy: -60.475
flat angles P-C4'-P energy: -31.592
tors. eta vs tors. theta energy: -91.778
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -992.939089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.939089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.274210 (E_RNA)
where:
Base-Base interactions energy: -681.064
where: short stacking energy: -301.757
Base-Backbone interact. energy: -0.292
local terms energy: -311.918046
where:
bonds (distance) C4'-P energy: -61.853
bonds (distance) P-C4' energy: -64.620
flat angles C4'-P-C4' energy: -62.801
flat angles P-C4'-P energy: -41.733
tors. eta vs tors. theta energy: -80.912
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -949.765225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.765225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.352318 (E_RNA)
where:
Base-Base interactions energy: -666.851
where: short stacking energy: -278.224
Base-Backbone interact. energy: -0.922
local terms energy: -282.579785
where:
bonds (distance) C4'-P energy: -51.147
bonds (distance) P-C4' energy: -60.214
flat angles C4'-P-C4' energy: -59.972
flat angles P-C4'-P energy: -39.448
tors. eta vs tors. theta energy: -71.799
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -851.552052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.552052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.188293 (E_RNA)
where:
Base-Base interactions energy: -564.702
where: short stacking energy: -255.453
Base-Backbone interact. energy: -0.550
local terms energy: -286.936530
where:
bonds (distance) C4'-P energy: -53.833
bonds (distance) P-C4' energy: -61.360
flat angles C4'-P-C4' energy: -65.768
flat angles P-C4'-P energy: -38.117
tors. eta vs tors. theta energy: -67.858
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -810.595282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.595282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.086755 (E_RNA)
where:
Base-Base interactions energy: -557.660
where: short stacking energy: -239.879
Base-Backbone interact. energy: -2.543
local terms energy: -258.434787
where:
bonds (distance) C4'-P energy: -67.081
bonds (distance) P-C4' energy: -60.793
flat angles C4'-P-C4' energy: -55.277
flat angles P-C4'-P energy: -23.669
tors. eta vs tors. theta energy: -51.615
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 7.551 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -804.341791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.341791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.553371 (E_RNA)
where:
Base-Base interactions energy: -542.520
where: short stacking energy: -231.513
Base-Backbone interact. energy: 1.711
local terms energy: -263.744370
where:
bonds (distance) C4'-P energy: -53.565
bonds (distance) P-C4' energy: -52.935
flat angles C4'-P-C4' energy: -50.792
flat angles P-C4'-P energy: -51.991
tors. eta vs tors. theta energy: -54.462
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -776.611922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.611922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.187838 (E_RNA)
where:
Base-Base interactions energy: -548.421
where: short stacking energy: -242.810
Base-Backbone interact. energy: 3.899
local terms energy: -232.665311
where:
bonds (distance) C4'-P energy: -47.195
bonds (distance) P-C4' energy: -42.160
flat angles C4'-P-C4' energy: -57.597
flat angles P-C4'-P energy: -31.805
tors. eta vs tors. theta energy: -53.908
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -1201.387511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.387511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.083324 (E_RNA)
where:
Base-Base interactions energy: -854.215
where: short stacking energy: -342.669
Base-Backbone interact. energy: -0.908
local terms energy: -346.961093
where:
bonds (distance) C4'-P energy: -63.158
bonds (distance) P-C4' energy: -75.384
flat angles C4'-P-C4' energy: -71.471
flat angles P-C4'-P energy: -47.653
tors. eta vs tors. theta energy: -89.295
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -1174.144514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.144514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.445705 (E_RNA)
where:
Base-Base interactions energy: -841.423
where: short stacking energy: -345.811
Base-Backbone interact. energy: -1.401
local terms energy: -331.621279
where:
bonds (distance) C4'-P energy: -63.823
bonds (distance) P-C4' energy: -55.054
flat angles C4'-P-C4' energy: -71.713
flat angles P-C4'-P energy: -55.156
tors. eta vs tors. theta energy: -85.875
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -1145.477506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.477506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.052765 (E_RNA)
where:
Base-Base interactions energy: -801.592
where: short stacking energy: -348.330
Base-Backbone interact. energy: 3.137
local terms energy: -347.598159
where:
bonds (distance) C4'-P energy: -63.270
bonds (distance) P-C4' energy: -64.811
flat angles C4'-P-C4' energy: -70.565
flat angles P-C4'-P energy: -43.955
tors. eta vs tors. theta energy: -104.998
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -1030.293206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.293206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.752139 (E_RNA)
where:
Base-Base interactions energy: -700.167
where: short stacking energy: -302.254
Base-Backbone interact. energy: -0.655
local terms energy: -329.929665
where:
bonds (distance) C4'-P energy: -56.943
bonds (distance) P-C4' energy: -66.355
flat angles C4'-P-C4' energy: -71.069
flat angles P-C4'-P energy: -54.021
tors. eta vs tors. theta energy: -81.541
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -1000.598136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.598136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.991097 (E_RNA)
where:
Base-Base interactions energy: -702.560
where: short stacking energy: -303.047
Base-Backbone interact. energy: -0.388
local terms energy: -298.043470
where:
bonds (distance) C4'-P energy: -42.474
bonds (distance) P-C4' energy: -58.737
flat angles C4'-P-C4' energy: -66.650
flat angles P-C4'-P energy: -47.853
tors. eta vs tors. theta energy: -82.329
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -969.048553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.048553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.335934 (E_RNA)
where:
Base-Base interactions energy: -671.101
where: short stacking energy: -300.109
Base-Backbone interact. energy: -0.383
local terms energy: -297.851962
where:
bonds (distance) C4'-P energy: -51.173
bonds (distance) P-C4' energy: -47.074
flat angles C4'-P-C4' energy: -70.124
flat angles P-C4'-P energy: -47.614
tors. eta vs tors. theta energy: -81.867
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -834.405813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.405813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.871219 (E_RNA)
where:
Base-Base interactions energy: -540.334
where: short stacking energy: -237.426
Base-Backbone interact. energy: -0.976
local terms energy: -293.560836
where:
bonds (distance) C4'-P energy: -47.218
bonds (distance) P-C4' energy: -68.176
flat angles C4'-P-C4' energy: -72.006
flat angles P-C4'-P energy: -47.031
tors. eta vs tors. theta energy: -59.129
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -807.732849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.732849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.719839 (E_RNA)
where:
Base-Base interactions energy: -544.909
where: short stacking energy: -222.311
Base-Backbone interact. energy: -1.917
local terms energy: -261.893828
where:
bonds (distance) C4'-P energy: -50.506
bonds (distance) P-C4' energy: -57.259
flat angles C4'-P-C4' energy: -60.642
flat angles P-C4'-P energy: -42.317
tors. eta vs tors. theta energy: -51.170
Dist. restrs. and SS energy: 0.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -763.457808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.457808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.850240 (E_RNA)
where:
Base-Base interactions energy: -508.691
where: short stacking energy: -237.054
Base-Backbone interact. energy: -0.916
local terms energy: -255.243515
where:
bonds (distance) C4'-P energy: -41.189
bonds (distance) P-C4' energy: -59.125
flat angles C4'-P-C4' energy: -66.452
flat angles P-C4'-P energy: -37.828
tors. eta vs tors. theta energy: -50.649
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: 10, replica: 9
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -763.983087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.983087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.888293 (E_RNA)
where:
Base-Base interactions energy: -520.396
where: short stacking energy: -218.972
Base-Backbone interact. energy: -0.206
local terms energy: -244.286192
where:
bonds (distance) C4'-P energy: -39.886
bonds (distance) P-C4' energy: -59.551
flat angles C4'-P-C4' energy: -48.502
flat angles P-C4'-P energy: -44.244
tors. eta vs tors. theta energy: -52.104
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -1203.726793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.726793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.411415 (E_RNA)
where:
Base-Base interactions energy: -845.334
where: short stacking energy: -348.405
Base-Backbone interact. energy: 0.548
local terms energy: -359.625198
where:
bonds (distance) C4'-P energy: -59.629
bonds (distance) P-C4' energy: -75.329
flat angles C4'-P-C4' energy: -72.479
flat angles P-C4'-P energy: -56.083
tors. eta vs tors. theta energy: -96.105
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -1190.935276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.935276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.401535 (E_RNA)
where:
Base-Base interactions energy: -829.570
where: short stacking energy: -345.640
Base-Backbone interact. energy: -1.321
local terms energy: -364.629335
where:
bonds (distance) C4'-P energy: -65.452
bonds (distance) P-C4' energy: -70.602
flat angles C4'-P-C4' energy: -76.063
flat angles P-C4'-P energy: -60.231
tors. eta vs tors. theta energy: -92.281
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.119 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -1150.015786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.015786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.390450 (E_RNA)
where:
Base-Base interactions energy: -795.443
where: short stacking energy: -340.255
Base-Backbone interact. energy: -2.539
local terms energy: -352.408765
where:
bonds (distance) C4'-P energy: -66.902
bonds (distance) P-C4' energy: -61.347
flat angles C4'-P-C4' energy: -69.769
flat angles P-C4'-P energy: -57.375
tors. eta vs tors. theta energy: -97.016
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -1011.081550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.081550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.287890 (E_RNA)
where:
Base-Base interactions energy: -688.106
where: short stacking energy: -300.239
Base-Backbone interact. energy: -1.036
local terms energy: -322.145974
where:
bonds (distance) C4'-P energy: -54.015
bonds (distance) P-C4' energy: -62.952
flat angles C4'-P-C4' energy: -78.896
flat angles P-C4'-P energy: -49.138
tors. eta vs tors. theta energy: -77.145
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -992.895248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.895248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.293073 (E_RNA)
where:
Base-Base interactions energy: -682.244
where: short stacking energy: -289.601
Base-Backbone interact. energy: -1.548
local terms energy: -309.500732
where:
bonds (distance) C4'-P energy: -55.669
bonds (distance) P-C4' energy: -69.905
flat angles C4'-P-C4' energy: -70.858
flat angles P-C4'-P energy: -37.960
tors. eta vs tors. theta energy: -75.108
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -1005.377660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.377660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.854017 (E_RNA)
where:
Base-Base interactions energy: -699.500
where: short stacking energy: -312.166
Base-Backbone interact. energy: -1.056
local terms energy: -305.298512
where:
bonds (distance) C4'-P energy: -60.974
bonds (distance) P-C4' energy: -52.441
flat angles C4'-P-C4' energy: -66.660
flat angles P-C4'-P energy: -41.332
tors. eta vs tors. theta energy: -83.892
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -828.690241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.690241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.435465 (E_RNA)
where:
Base-Base interactions energy: -566.494
where: short stacking energy: -245.330
Base-Backbone interact. energy: 0.141
local terms energy: -263.082431
where:
bonds (distance) C4'-P energy: -49.013
bonds (distance) P-C4' energy: -55.461
flat angles C4'-P-C4' energy: -61.781
flat angles P-C4'-P energy: -47.547
tors. eta vs tors. theta energy: -49.281
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -806.762265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.762265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.910959 (E_RNA)
where:
Base-Base interactions energy: -526.793
where: short stacking energy: -217.216
Base-Backbone interact. energy: -0.243
local terms energy: -280.874415
where:
bonds (distance) C4'-P energy: -60.773
bonds (distance) P-C4' energy: -58.979
flat angles C4'-P-C4' energy: -63.273
flat angles P-C4'-P energy: -48.153
tors. eta vs tors. theta energy: -49.698
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: 9, replica: 3
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -788.297094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.297094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.307109 (E_RNA)
where:
Base-Base interactions energy: -524.351
where: short stacking energy: -226.906
Base-Backbone interact. energy: 0.835
local terms energy: -265.790467
where:
bonds (distance) C4'-P energy: -59.057
bonds (distance) P-C4' energy: -65.886
flat angles C4'-P-C4' energy: -57.222
flat angles P-C4'-P energy: -31.152
tors. eta vs tors. theta energy: -52.473
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -777.728307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.728307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.538674 (E_RNA)
where:
Base-Base interactions energy: -548.660
where: short stacking energy: -242.931
Base-Backbone interact. energy: 0.141
local terms energy: -230.020306
where:
bonds (distance) C4'-P energy: -44.241
bonds (distance) P-C4' energy: -47.552
flat angles C4'-P-C4' energy: -61.667
flat angles P-C4'-P energy: -23.388
tors. eta vs tors. theta energy: -53.172
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -1222.542818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.542818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.315695 (E_RNA)
where:
Base-Base interactions energy: -865.814
where: short stacking energy: -350.746
Base-Backbone interact. energy: -1.792
local terms energy: -355.709594
where:
bonds (distance) C4'-P energy: -62.370
bonds (distance) P-C4' energy: -72.440
flat angles C4'-P-C4' energy: -71.005
flat angles P-C4'-P energy: -54.130
tors. eta vs tors. theta energy: -95.764
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -1197.154925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.154925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.664447 (E_RNA)
where:
Base-Base interactions energy: -819.910
where: short stacking energy: -363.676
Base-Backbone interact. energy: -1.737
local terms energy: -376.016855
where:
bonds (distance) C4'-P energy: -63.756
bonds (distance) P-C4' energy: -68.361
flat angles C4'-P-C4' energy: -81.750
flat angles P-C4'-P energy: -60.759
tors. eta vs tors. theta energy: -101.391
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -1175.965146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.965146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.447469 (E_RNA)
where:
Base-Base interactions energy: -836.463
where: short stacking energy: -335.980
Base-Backbone interact. energy: -1.345
local terms energy: -339.545792
where:
bonds (distance) C4'-P energy: -58.833
bonds (distance) P-C4' energy: -67.707
flat angles C4'-P-C4' energy: -68.124
flat angles P-C4'-P energy: -53.716
tors. eta vs tors. theta energy: -91.165
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -1009.085645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.085645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.493449 (E_RNA)
where:
Base-Base interactions energy: -703.377
where: short stacking energy: -308.994
Base-Backbone interact. energy: 1.022
local terms energy: -307.137994
where:
bonds (distance) C4'-P energy: -67.834
bonds (distance) P-C4' energy: -66.551
flat angles C4'-P-C4' energy: -66.369
flat angles P-C4'-P energy: -28.822
tors. eta vs tors. theta energy: -77.563
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -1002.643724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.643724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.484647 (E_RNA)
where:
Base-Base interactions energy: -695.473
where: short stacking energy: -302.810
Base-Backbone interact. energy: 2.548
local terms energy: -310.560264
where:
bonds (distance) C4'-P energy: -69.133
bonds (distance) P-C4' energy: -59.108
flat angles C4'-P-C4' energy: -66.805
flat angles P-C4'-P energy: -37.083
tors. eta vs tors. theta energy: -78.431
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -954.526720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.526720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.115802 (E_RNA)
where:
Base-Base interactions energy: -665.610
where: short stacking energy: -291.654
Base-Backbone interact. energy: -1.910
local terms energy: -287.595651
where:
bonds (distance) C4'-P energy: -47.328
bonds (distance) P-C4' energy: -56.697
flat angles C4'-P-C4' energy: -67.017
flat angles P-C4'-P energy: -40.207
tors. eta vs tors. theta energy: -76.347
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -842.967275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.967275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.153534 (E_RNA)
where:
Base-Base interactions energy: -554.178
where: short stacking energy: -238.180
Base-Backbone interact. energy: -0.184
local terms energy: -288.791565
where:
bonds (distance) C4'-P energy: -49.902
bonds (distance) P-C4' energy: -64.095
flat angles C4'-P-C4' energy: -63.898
flat angles P-C4'-P energy: -48.147
tors. eta vs tors. theta energy: -62.750
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -821.674296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.674296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.128935 (E_RNA)
where:
Base-Base interactions energy: -545.340
where: short stacking energy: -229.258
Base-Backbone interact. energy: -1.426
local terms energy: -275.863004
where:
bonds (distance) C4'-P energy: -53.980
bonds (distance) P-C4' energy: -54.379
flat angles C4'-P-C4' energy: -66.905
flat angles P-C4'-P energy: -43.560
tors. eta vs tors. theta energy: -57.039
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -796.270123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.270123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.763327 (E_RNA)
where:
Base-Base interactions energy: -553.591
where: short stacking energy: -249.002
Base-Backbone interact. energy: 1.657
local terms energy: -244.829556
where:
bonds (distance) C4'-P energy: -39.870
bonds (distance) P-C4' energy: -53.015
flat angles C4'-P-C4' energy: -64.819
flat angles P-C4'-P energy: -30.370
tors. eta vs tors. theta energy: -56.756
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -765.132068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.132068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.755812 (E_RNA)
where:
Base-Base interactions energy: -495.953
where: short stacking energy: -202.014
Base-Backbone interact. energy: -1.743
local terms energy: -268.060280
where:
bonds (distance) C4'-P energy: -56.783
bonds (distance) P-C4' energy: -65.609
flat angles C4'-P-C4' energy: -62.806
flat angles P-C4'-P energy: -40.365
tors. eta vs tors. theta energy: -42.498
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: 1, replica: 5
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -1212.813877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.813877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.979716 (E_RNA)
where:
Base-Base interactions energy: -846.211
where: short stacking energy: -356.586
Base-Backbone interact. energy: -1.930
local terms energy: -364.838733
where:
bonds (distance) C4'-P energy: -65.236
bonds (distance) P-C4' energy: -71.698
flat angles C4'-P-C4' energy: -71.494
flat angles P-C4'-P energy: -58.636
tors. eta vs tors. theta energy: -97.775
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -1205.106659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.106659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.668089 (E_RNA)
where:
Base-Base interactions energy: -859.987
where: short stacking energy: -337.132
Base-Backbone interact. energy: -2.235
local terms energy: -343.446234
where:
bonds (distance) C4'-P energy: -55.919
bonds (distance) P-C4' energy: -66.913
flat angles C4'-P-C4' energy: -74.019
flat angles P-C4'-P energy: -55.403
tors. eta vs tors. theta energy: -91.191
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -1155.693412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.693412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.850322 (E_RNA)
where:
Base-Base interactions energy: -822.534
where: short stacking energy: -318.385
Base-Backbone interact. energy: -1.591
local terms energy: -332.316746
where:
bonds (distance) C4'-P energy: -57.761
bonds (distance) P-C4' energy: -69.699
flat angles C4'-P-C4' energy: -67.923
flat angles P-C4'-P energy: -57.332
tors. eta vs tors. theta energy: -79.602
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -1001.569751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.569751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.839874 (E_RNA)
where:
Base-Base interactions energy: -681.693
where: short stacking energy: -297.974
Base-Backbone interact. energy: -1.181
local terms energy: -318.966064
where:
bonds (distance) C4'-P energy: -62.208
bonds (distance) P-C4' energy: -62.821
flat angles C4'-P-C4' energy: -68.866
flat angles P-C4'-P energy: -43.475
tors. eta vs tors. theta energy: -81.597
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -995.327747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.327747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.055281 (E_RNA)
where:
Base-Base interactions energy: -695.943
where: short stacking energy: -298.502
Base-Backbone interact. energy: -2.437
local terms energy: -297.675917
where:
bonds (distance) C4'-P energy: -58.056
bonds (distance) P-C4' energy: -56.220
flat angles C4'-P-C4' energy: -65.933
flat angles P-C4'-P energy: -39.317
tors. eta vs tors. theta energy: -78.150
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -952.901048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.901048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.149248 (E_RNA)
where:
Base-Base interactions energy: -658.747
where: short stacking energy: -266.704
Base-Backbone interact. energy: 2.727
local terms energy: -297.129377
where:
bonds (distance) C4'-P energy: -58.875
bonds (distance) P-C4' energy: -73.599
flat angles C4'-P-C4' energy: -63.967
flat angles P-C4'-P energy: -39.331
tors. eta vs tors. theta energy: -61.357
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -853.575409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.575409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.402517 (E_RNA)
where:
Base-Base interactions energy: -555.142
where: short stacking energy: -245.809
Base-Backbone interact. energy: -0.656
local terms energy: -298.603886
where:
bonds (distance) C4'-P energy: -46.785
bonds (distance) P-C4' energy: -71.449
flat angles C4'-P-C4' energy: -73.356
flat angles P-C4'-P energy: -46.096
tors. eta vs tors. theta energy: -60.918
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -839.503909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.503909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.885942 (E_RNA)
where:
Base-Base interactions energy: -557.196
where: short stacking energy: -244.852
Base-Backbone interact. energy: -0.944
local terms energy: -281.746428
where:
bonds (distance) C4'-P energy: -56.957
bonds (distance) P-C4' energy: -54.624
flat angles C4'-P-C4' energy: -64.190
flat angles P-C4'-P energy: -45.749
tors. eta vs tors. theta energy: -60.226
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -807.637823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.637823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.130003 (E_RNA)
where:
Base-Base interactions energy: -538.501
where: short stacking energy: -235.085
Base-Backbone interact. energy: -0.720
local terms energy: -268.909306
where:
bonds (distance) C4'-P energy: -46.217
bonds (distance) P-C4' energy: -64.845
flat angles C4'-P-C4' energy: -60.911
flat angles P-C4'-P energy: -40.269
tors. eta vs tors. theta energy: -56.667
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -782.373575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.373575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.997980 (E_RNA)
where:
Base-Base interactions energy: -541.003
where: short stacking energy: -228.740
Base-Backbone interact. energy: -0.437
local terms energy: -241.617427
where:
bonds (distance) C4'-P energy: -50.353
bonds (distance) P-C4' energy: -52.156
flat angles C4'-P-C4' energy: -47.436
flat angles P-C4'-P energy: -41.479
tors. eta vs tors. theta energy: -50.193
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -1233.678018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.678018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.901280 (E_RNA)
where:
Base-Base interactions energy: -884.866
where: short stacking energy: -378.293
Base-Backbone interact. energy: -1.041
local terms energy: -347.994355
where:
bonds (distance) C4'-P energy: -61.825
bonds (distance) P-C4' energy: -65.093
flat angles C4'-P-C4' energy: -78.071
flat angles P-C4'-P energy: -44.746
tors. eta vs tors. theta energy: -98.260
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -1211.302494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.302494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.404555 (E_RNA)
where:
Base-Base interactions energy: -857.351
where: short stacking energy: -343.663
Base-Backbone interact. energy: 0.228
local terms energy: -354.282169
where:
bonds (distance) C4'-P energy: -69.133
bonds (distance) P-C4' energy: -57.296
flat angles C4'-P-C4' energy: -74.070
flat angles P-C4'-P energy: -58.295
tors. eta vs tors. theta energy: -95.489
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -1169.537399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.537399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.876669 (E_RNA)
where:
Base-Base interactions energy: -848.925
where: short stacking energy: -326.440
Base-Backbone interact. energy: 3.994
local terms energy: -324.945392
where:
bonds (distance) C4'-P energy: -63.159
bonds (distance) P-C4' energy: -60.939
flat angles C4'-P-C4' energy: -68.103
flat angles P-C4'-P energy: -52.031
tors. eta vs tors. theta energy: -80.712
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -1006.105345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.105345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.703114 (E_RNA)
where:
Base-Base interactions energy: -672.755
where: short stacking energy: -303.165
Base-Backbone interact. energy: -0.742
local terms energy: -333.205510
where:
bonds (distance) C4'-P energy: -59.135
bonds (distance) P-C4' energy: -67.871
flat angles C4'-P-C4' energy: -68.027
flat angles P-C4'-P energy: -53.967
tors. eta vs tors. theta energy: -84.206
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -990.834238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.834238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.272306 (E_RNA)
where:
Base-Base interactions energy: -666.113
where: short stacking energy: -290.156
Base-Backbone interact. energy: -2.025
local terms energy: -323.134526
where:
bonds (distance) C4'-P energy: -62.936
bonds (distance) P-C4' energy: -66.002
flat angles C4'-P-C4' energy: -71.661
flat angles P-C4'-P energy: -41.834
tors. eta vs tors. theta energy: -80.701
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -966.951119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.951119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.123684 (E_RNA)
where:
Base-Base interactions energy: -687.204
where: short stacking energy: -286.077
Base-Backbone interact. energy: -0.558
local terms energy: -279.360736
where:
bonds (distance) C4'-P energy: -55.908
bonds (distance) P-C4' energy: -55.601
flat angles C4'-P-C4' energy: -60.980
flat angles P-C4'-P energy: -39.496
tors. eta vs tors. theta energy: -67.376
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -835.263040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.263040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.655312 (E_RNA)
where:
Base-Base interactions energy: -555.372
where: short stacking energy: -246.329
Base-Backbone interact. energy: 1.922
local terms energy: -282.205374
where:
bonds (distance) C4'-P energy: -58.112
bonds (distance) P-C4' energy: -62.621
flat angles C4'-P-C4' energy: -69.620
flat angles P-C4'-P energy: -32.183
tors. eta vs tors. theta energy: -59.670
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -816.833458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.833458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.614481 (E_RNA)
where:
Base-Base interactions energy: -533.539
where: short stacking energy: -230.167
Base-Backbone interact. energy: -1.583
local terms energy: -282.493019
where:
bonds (distance) C4'-P energy: -69.710
bonds (distance) P-C4' energy: -63.639
flat angles C4'-P-C4' energy: -61.654
flat angles P-C4'-P energy: -43.519
tors. eta vs tors. theta energy: -43.971
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -764.186883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.186883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.712802 (E_RNA)
where:
Base-Base interactions energy: -513.012
where: short stacking energy: -201.491
Base-Backbone interact. energy: 0.588
local terms energy: -252.288407
where:
bonds (distance) C4'-P energy: -55.960
bonds (distance) P-C4' energy: -61.717
flat angles C4'-P-C4' energy: -50.374
flat angles P-C4'-P energy: -40.586
tors. eta vs tors. theta energy: -43.652
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -762.524571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.524571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.985303 (E_RNA)
where:
Base-Base interactions energy: -522.901
where: short stacking energy: -209.356
Base-Backbone interact. energy: 5.886
local terms energy: -245.993084
where:
bonds (distance) C4'-P energy: -47.023
bonds (distance) P-C4' energy: -70.735
flat angles C4'-P-C4' energy: -64.401
flat angles P-C4'-P energy: -24.417
tors. eta vs tors. theta energy: -39.417
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -1240.832374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.832374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.603186 (E_RNA)
where:
Base-Base interactions energy: -874.736
where: short stacking energy: -364.765
Base-Backbone interact. energy: 1.131
local terms energy: -367.997613
where:
bonds (distance) C4'-P energy: -64.192
bonds (distance) P-C4' energy: -68.889
flat angles C4'-P-C4' energy: -80.572
flat angles P-C4'-P energy: -53.416
tors. eta vs tors. theta energy: -100.929
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -1181.871099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.871099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.325298 (E_RNA)
where:
Base-Base interactions energy: -845.123
where: short stacking energy: -309.323
Base-Backbone interact. energy: 0.821
local terms energy: -338.023590
where:
bonds (distance) C4'-P energy: -62.525
bonds (distance) P-C4' energy: -65.124
flat angles C4'-P-C4' energy: -63.057
flat angles P-C4'-P energy: -57.526
tors. eta vs tors. theta energy: -89.791
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -1161.261188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.261188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.736430 (E_RNA)
where:
Base-Base interactions energy: -813.320
where: short stacking energy: -315.274
Base-Backbone interact. energy: 6.604
local terms energy: -355.020938
where:
bonds (distance) C4'-P energy: -72.101
bonds (distance) P-C4' energy: -64.566
flat angles C4'-P-C4' energy: -82.180
flat angles P-C4'-P energy: -52.231
tors. eta vs tors. theta energy: -83.943
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -1009.463513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.463513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.897626 (E_RNA)
where:
Base-Base interactions energy: -689.153
where: short stacking energy: -319.104
Base-Backbone interact. energy: 0.171
local terms energy: -320.915872
where:
bonds (distance) C4'-P energy: -62.862
bonds (distance) P-C4' energy: -52.406
flat angles C4'-P-C4' energy: -72.979
flat angles P-C4'-P energy: -49.868
tors. eta vs tors. theta energy: -82.800
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -997.811253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.811253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.086347 (E_RNA)
where:
Base-Base interactions energy: -691.921
where: short stacking energy: -291.000
Base-Backbone interact. energy: -0.679
local terms energy: -305.486631
where:
bonds (distance) C4'-P energy: -54.679
bonds (distance) P-C4' energy: -59.505
flat angles C4'-P-C4' energy: -72.470
flat angles P-C4'-P energy: -46.187
tors. eta vs tors. theta energy: -72.645
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -936.177665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.177665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.498628 (E_RNA)
where:
Base-Base interactions energy: -634.172
where: short stacking energy: -294.051
Base-Backbone interact. energy: -0.876
local terms energy: -301.450026
where:
bonds (distance) C4'-P energy: -51.634
bonds (distance) P-C4' energy: -55.051
flat angles C4'-P-C4' energy: -64.968
flat angles P-C4'-P energy: -51.367
tors. eta vs tors. theta energy: -78.429
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -840.276425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.276425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.176717 (E_RNA)
where:
Base-Base interactions energy: -556.690
where: short stacking energy: -250.264
Base-Backbone interact. energy: -0.946
local terms energy: -283.541324
where:
bonds (distance) C4'-P energy: -59.398
bonds (distance) P-C4' energy: -56.974
flat angles C4'-P-C4' energy: -61.301
flat angles P-C4'-P energy: -40.691
tors. eta vs tors. theta energy: -65.177
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -834.988130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.988130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.683798 (E_RNA)
where:
Base-Base interactions energy: -568.748
where: short stacking energy: -243.822
Base-Backbone interact. energy: -0.411
local terms energy: -266.524572
where:
bonds (distance) C4'-P energy: -54.082
bonds (distance) P-C4' energy: -61.733
flat angles C4'-P-C4' energy: -58.844
flat angles P-C4'-P energy: -37.817
tors. eta vs tors. theta energy: -54.048
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -794.089622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.089622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.433144 (E_RNA)
where:
Base-Base interactions energy: -547.507
where: short stacking energy: -214.693
Base-Backbone interact. energy: 1.117
local terms energy: -251.015273
where:
bonds (distance) C4'-P energy: -58.058
bonds (distance) P-C4' energy: -63.531
flat angles C4'-P-C4' energy: -45.698
flat angles P-C4'-P energy: -44.986
tors. eta vs tors. theta energy: -38.742
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.973 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -763.593275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.593275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.949705 (E_RNA)
where:
Base-Base interactions energy: -518.782
where: short stacking energy: -206.309
Base-Backbone interact. energy: 1.493
local terms energy: -246.660718
where:
bonds (distance) C4'-P energy: -51.082
bonds (distance) P-C4' energy: -59.817
flat angles C4'-P-C4' energy: -61.059
flat angles P-C4'-P energy: -36.178
tors. eta vs tors. theta energy: -38.524
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -1220.725383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.725383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.900156 (E_RNA)
where:
Base-Base interactions energy: -854.553
where: short stacking energy: -368.557
Base-Backbone interact. energy: -0.755
local terms energy: -365.592699
where:
bonds (distance) C4'-P energy: -72.299
bonds (distance) P-C4' energy: -73.111
flat angles C4'-P-C4' energy: -74.619
flat angles P-C4'-P energy: -47.237
tors. eta vs tors. theta energy: -98.327
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -1167.087181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.087181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.306386 (E_RNA)
where:
Base-Base interactions energy: -829.489
where: short stacking energy: -329.500
Base-Backbone interact. energy: -2.620
local terms energy: -336.960988
where:
bonds (distance) C4'-P energy: -60.596
bonds (distance) P-C4' energy: -60.510
flat angles C4'-P-C4' energy: -69.998
flat angles P-C4'-P energy: -59.009
tors. eta vs tors. theta energy: -86.849
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -1173.799892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.799892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.431115 (E_RNA)
where:
Base-Base interactions energy: -829.024
where: short stacking energy: -317.425
Base-Backbone interact. energy: -0.749
local terms energy: -344.658228
where:
bonds (distance) C4'-P energy: -67.087
bonds (distance) P-C4' energy: -67.903
flat angles C4'-P-C4' energy: -70.590
flat angles P-C4'-P energy: -54.758
tors. eta vs tors. theta energy: -84.319
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -1014.186062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.186062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.444838 (E_RNA)
where:
Base-Base interactions energy: -696.290
where: short stacking energy: -296.912
Base-Backbone interact. energy: -1.240
local terms energy: -316.914982
where:
bonds (distance) C4'-P energy: -61.470
bonds (distance) P-C4' energy: -68.134
flat angles C4'-P-C4' energy: -68.583
flat angles P-C4'-P energy: -44.244
tors. eta vs tors. theta energy: -74.483
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -972.892945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.892945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.349764 (E_RNA)
where:
Base-Base interactions energy: -646.975
where: short stacking energy: -288.265
Base-Backbone interact. energy: -1.193
local terms energy: -325.182628
where:
bonds (distance) C4'-P energy: -61.963
bonds (distance) P-C4' energy: -66.376
flat angles C4'-P-C4' energy: -75.170
flat angles P-C4'-P energy: -43.885
tors. eta vs tors. theta energy: -77.789
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -908.579327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.579327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.713177 (E_RNA)
where:
Base-Base interactions energy: -610.051
where: short stacking energy: -266.339
Base-Backbone interact. energy: -1.051
local terms energy: -298.610642
where:
bonds (distance) C4'-P energy: -59.325
bonds (distance) P-C4' energy: -58.108
flat angles C4'-P-C4' energy: -65.297
flat angles P-C4'-P energy: -49.942
tors. eta vs tors. theta energy: -65.937
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: 3
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -850.364136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.364136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.934285 (E_RNA)
where:
Base-Base interactions energy: -571.639
where: short stacking energy: -254.204
Base-Backbone interact. energy: -0.189
local terms energy: -279.106666
where:
bonds (distance) C4'-P energy: -45.339
bonds (distance) P-C4' energy: -67.719
flat angles C4'-P-C4' energy: -62.916
flat angles P-C4'-P energy: -45.805
tors. eta vs tors. theta energy: -57.328
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -830.084606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.084606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.128887 (E_RNA)
where:
Base-Base interactions energy: -567.965
where: short stacking energy: -237.658
Base-Backbone interact. energy: 0.069
local terms energy: -263.233236
where:
bonds (distance) C4'-P energy: -45.908
bonds (distance) P-C4' energy: -69.127
flat angles C4'-P-C4' energy: -57.412
flat angles P-C4'-P energy: -40.201
tors. eta vs tors. theta energy: -50.585
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -805.295100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.295100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.672906 (E_RNA)
where:
Base-Base interactions energy: -543.353
where: short stacking energy: -232.477
Base-Backbone interact. energy: 3.158
local terms energy: -265.477624
where:
bonds (distance) C4'-P energy: -56.247
bonds (distance) P-C4' energy: -57.495
flat angles C4'-P-C4' energy: -62.175
flat angles P-C4'-P energy: -34.308
tors. eta vs tors. theta energy: -55.254
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -779.406482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.406482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.894315 (E_RNA)
where:
Base-Base interactions energy: -509.887
where: short stacking energy: -203.436
Base-Backbone interact. energy: -0.217
local terms energy: -269.790198
where:
bonds (distance) C4'-P energy: -62.124
bonds (distance) P-C4' energy: -44.180
flat angles C4'-P-C4' energy: -65.013
flat angles P-C4'-P energy: -45.871
tors. eta vs tors. theta energy: -52.601
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -1205.205446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.205446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.362546 (E_RNA)
where:
Base-Base interactions energy: -846.913
where: short stacking energy: -357.264
Base-Backbone interact. energy: -0.681
local terms energy: -357.767887
where:
bonds (distance) C4'-P energy: -66.460
bonds (distance) P-C4' energy: -66.177
flat angles C4'-P-C4' energy: -76.929
flat angles P-C4'-P energy: -52.857
tors. eta vs tors. theta energy: -95.344
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -1192.920350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.920350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.392482 (E_RNA)
where:
Base-Base interactions energy: -839.694
where: short stacking energy: -341.816
Base-Backbone interact. energy: -0.542
local terms energy: -353.155849
where:
bonds (distance) C4'-P energy: -68.390
bonds (distance) P-C4' energy: -66.775
flat angles C4'-P-C4' energy: -77.842
flat angles P-C4'-P energy: -51.908
tors. eta vs tors. theta energy: -88.241
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -1134.714440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.714440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.187585 (E_RNA)
where:
Base-Base interactions energy: -815.265
where: short stacking energy: -314.797
Base-Backbone interact. energy: -0.589
local terms energy: -319.333130
where:
bonds (distance) C4'-P energy: -60.962
bonds (distance) P-C4' energy: -63.105
flat angles C4'-P-C4' energy: -63.838
flat angles P-C4'-P energy: -54.726
tors. eta vs tors. theta energy: -76.702
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -1031.047404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.047404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.754383 (E_RNA)
where:
Base-Base interactions energy: -713.221
where: short stacking energy: -295.671
Base-Backbone interact. energy: 1.908
local terms energy: -320.441300
where:
bonds (distance) C4'-P energy: -55.931
bonds (distance) P-C4' energy: -62.587
flat angles C4'-P-C4' energy: -71.813
flat angles P-C4'-P energy: -47.045
tors. eta vs tors. theta energy: -83.064
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -959.570695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.570695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.275845 (E_RNA)
where:
Base-Base interactions energy: -649.307
where: short stacking energy: -282.465
Base-Backbone interact. energy: 1.202
local terms energy: -312.171211
where:
bonds (distance) C4'-P energy: -61.600
bonds (distance) P-C4' energy: -68.865
flat angles C4'-P-C4' energy: -57.499
flat angles P-C4'-P energy: -54.272
tors. eta vs tors. theta energy: -69.937
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -920.897488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.897488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.276462 (E_RNA)
where:
Base-Base interactions energy: -643.492
where: short stacking energy: -288.588
Base-Backbone interact. energy: -1.128
local terms energy: -276.656598
where:
bonds (distance) C4'-P energy: -52.335
bonds (distance) P-C4' energy: -50.910
flat angles C4'-P-C4' energy: -60.679
flat angles P-C4'-P energy: -47.048
tors. eta vs tors. theta energy: -65.685
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -852.428888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.428888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.054757 (E_RNA)
where:
Base-Base interactions energy: -553.925
where: short stacking energy: -253.165
Base-Backbone interact. energy: -0.550
local terms energy: -298.580015
where:
bonds (distance) C4'-P energy: -53.907
bonds (distance) P-C4' energy: -70.641
flat angles C4'-P-C4' energy: -67.770
flat angles P-C4'-P energy: -40.744
tors. eta vs tors. theta energy: -65.517
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -828.463939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.463939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.852007 (E_RNA)
where:
Base-Base interactions energy: -559.914
where: short stacking energy: -242.780
Base-Backbone interact. energy: -0.527
local terms energy: -268.411218
where:
bonds (distance) C4'-P energy: -66.074
bonds (distance) P-C4' energy: -52.520
flat angles C4'-P-C4' energy: -61.537
flat angles P-C4'-P energy: -41.264
tors. eta vs tors. theta energy: -47.017
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -817.359968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.359968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.036509 (E_RNA)
where:
Base-Base interactions energy: -543.349
where: short stacking energy: -239.405
Base-Backbone interact. energy: -0.034
local terms energy: -274.654033
where:
bonds (distance) C4'-P energy: -53.603
bonds (distance) P-C4' energy: -57.437
flat angles C4'-P-C4' energy: -64.734
flat angles P-C4'-P energy: -35.843
tors. eta vs tors. theta energy: -63.037
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -768.184850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.184850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.859336 (E_RNA)
where:
Base-Base interactions energy: -509.881
where: short stacking energy: -216.132
Base-Backbone interact. energy: 1.561
local terms energy: -260.539279
where:
bonds (distance) C4'-P energy: -60.778
bonds (distance) P-C4' energy: -54.523
flat angles C4'-P-C4' energy: -61.330
flat angles P-C4'-P energy: -38.343
tors. eta vs tors. theta energy: -45.564
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -1205.625205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.625205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.953186 (E_RNA)
where:
Base-Base interactions energy: -836.742
where: short stacking energy: -376.912
Base-Backbone interact. energy: -1.368
local terms energy: -367.843145
where:
bonds (distance) C4'-P energy: -54.164
bonds (distance) P-C4' energy: -76.514
flat angles C4'-P-C4' energy: -80.018
flat angles P-C4'-P energy: -53.543
tors. eta vs tors. theta energy: -103.605
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -1207.713258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.713258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.090982 (E_RNA)
where:
Base-Base interactions energy: -850.113
where: short stacking energy: -340.076
Base-Backbone interact. energy: 2.962
local terms energy: -360.939948
where:
bonds (distance) C4'-P energy: -65.756
bonds (distance) P-C4' energy: -74.014
flat angles C4'-P-C4' energy: -77.605
flat angles P-C4'-P energy: -54.616
tors. eta vs tors. theta energy: -88.950
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -1154.687665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.687665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.570649 (E_RNA)
where:
Base-Base interactions energy: -816.504
where: short stacking energy: -336.923
Base-Backbone interact. energy: -2.473
local terms energy: -336.593612
where:
bonds (distance) C4'-P energy: -57.331
bonds (distance) P-C4' energy: -62.963
flat angles C4'-P-C4' energy: -72.190
flat angles P-C4'-P energy: -50.029
tors. eta vs tors. theta energy: -94.082
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: 4, replica: 10
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -1038.736542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.736542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.696788 (E_RNA)
where:
Base-Base interactions energy: -714.311
where: short stacking energy: -300.822
Base-Backbone interact. energy: -0.305
local terms energy: -325.080186
where:
bonds (distance) C4'-P energy: -59.854
bonds (distance) P-C4' energy: -65.122
flat angles C4'-P-C4' energy: -76.366
flat angles P-C4'-P energy: -48.853
tors. eta vs tors. theta energy: -74.885
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -959.338390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.338390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.747223 (E_RNA)
where:
Base-Base interactions energy: -642.113
where: short stacking energy: -274.252
Base-Backbone interact. energy: -0.588
local terms energy: -318.046609
where:
bonds (distance) C4'-P energy: -56.245
bonds (distance) P-C4' energy: -68.443
flat angles C4'-P-C4' energy: -71.374
flat angles P-C4'-P energy: -51.506
tors. eta vs tors. theta energy: -70.479
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: 6, replica: 8
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -957.324950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.324950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.073696 (E_RNA)
where:
Base-Base interactions energy: -658.042
where: short stacking energy: -272.709
Base-Backbone interact. energy: 1.580
local terms energy: -301.611085
where:
bonds (distance) C4'-P energy: -51.729
bonds (distance) P-C4' energy: -71.843
flat angles C4'-P-C4' energy: -63.061
flat angles P-C4'-P energy: -45.761
tors. eta vs tors. theta energy: -69.217
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -848.457549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.457549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.833447 (E_RNA)
where:
Base-Base interactions energy: -567.143
where: short stacking energy: -249.293
Base-Backbone interact. energy: 0.145
local terms energy: -281.835874
where:
bonds (distance) C4'-P energy: -59.058
bonds (distance) P-C4' energy: -53.400
flat angles C4'-P-C4' energy: -62.838
flat angles P-C4'-P energy: -49.761
tors. eta vs tors. theta energy: -56.778
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -827.440615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.440615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.543524 (E_RNA)
where:
Base-Base interactions energy: -547.326
where: short stacking energy: -243.787
Base-Backbone interact. energy: -0.979
local terms energy: -280.238461
where:
bonds (distance) C4'-P energy: -46.592
bonds (distance) P-C4' energy: -59.794
flat angles C4'-P-C4' energy: -66.003
flat angles P-C4'-P energy: -47.265
tors. eta vs tors. theta energy: -60.585
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -778.213763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.213763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.842081 (E_RNA)
where:
Base-Base interactions energy: -530.805
where: short stacking energy: -225.221
Base-Backbone interact. energy: 3.239
local terms energy: -251.421424
where:
bonds (distance) C4'-P energy: -52.395
bonds (distance) P-C4' energy: -55.172
flat angles C4'-P-C4' energy: -55.651
flat angles P-C4'-P energy: -36.826
tors. eta vs tors. theta energy: -51.378
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -818.719011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.719011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.425904 (E_RNA)
where:
Base-Base interactions energy: -562.804
where: short stacking energy: -239.411
Base-Backbone interact. energy: -2.428
local terms energy: -254.193870
where:
bonds (distance) C4'-P energy: -45.648
bonds (distance) P-C4' energy: -51.366
flat angles C4'-P-C4' energy: -64.805
flat angles P-C4'-P energy: -44.931
tors. eta vs tors. theta energy: -47.444
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: 1, replica: 4
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -1214.782264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.782264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.159563 (E_RNA)
where:
Base-Base interactions energy: -856.883
where: short stacking energy: -341.217
Base-Backbone interact. energy: 1.442
local terms energy: -359.719344
where:
bonds (distance) C4'-P energy: -61.153
bonds (distance) P-C4' energy: -70.347
flat angles C4'-P-C4' energy: -79.177
flat angles P-C4'-P energy: -51.079
tors. eta vs tors. theta energy: -97.964
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -1185.453194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.453194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.022173 (E_RNA)
where:
Base-Base interactions energy: -817.351
where: short stacking energy: -351.617
Base-Backbone interact. energy: -0.202
local terms energy: -368.468551
where:
bonds (distance) C4'-P energy: -64.832
bonds (distance) P-C4' energy: -71.744
flat angles C4'-P-C4' energy: -81.673
flat angles P-C4'-P energy: -51.458
tors. eta vs tors. theta energy: -98.762
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -1131.528625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.528625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.938307 (E_RNA)
where:
Base-Base interactions energy: -789.408
where: short stacking energy: -309.505
Base-Backbone interact. energy: -2.046
local terms energy: -340.956758
where:
bonds (distance) C4'-P energy: -66.212
bonds (distance) P-C4' energy: -61.424
flat angles C4'-P-C4' energy: -81.054
flat angles P-C4'-P energy: -44.524
tors. eta vs tors. theta energy: -87.743
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -1042.180067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.180067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.585033 (E_RNA)
where:
Base-Base interactions energy: -705.470
where: short stacking energy: -285.335
Base-Backbone interact. energy: -1.121
local terms energy: -336.023030
where:
bonds (distance) C4'-P energy: -64.462
bonds (distance) P-C4' energy: -75.123
flat angles C4'-P-C4' energy: -71.025
flat angles P-C4'-P energy: -42.959
tors. eta vs tors. theta energy: -82.455
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -996.540748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.540748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.114258 (E_RNA)
where:
Base-Base interactions energy: -665.386
where: short stacking energy: -286.140
Base-Backbone interact. energy: 2.683
local terms energy: -334.411837
where:
bonds (distance) C4'-P energy: -66.266
bonds (distance) P-C4' energy: -64.612
flat angles C4'-P-C4' energy: -76.899
flat angles P-C4'-P energy: -55.551
tors. eta vs tors. theta energy: -71.083
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -910.514088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.514088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.204887 (E_RNA)
where:
Base-Base interactions energy: -606.066
where: short stacking energy: -263.266
Base-Backbone interact. energy: -0.456
local terms energy: -305.683157
where:
bonds (distance) C4'-P energy: -61.337
bonds (distance) P-C4' energy: -59.900
flat angles C4'-P-C4' energy: -71.363
flat angles P-C4'-P energy: -46.260
tors. eta vs tors. theta energy: -66.824
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: 7, replica: 7
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -848.686741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.686741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.965593 (E_RNA)
where:
Base-Base interactions energy: -558.587
where: short stacking energy: -249.527
Base-Backbone interact. energy: 3.963
local terms energy: -294.448880
where:
bonds (distance) C4'-P energy: -60.674
bonds (distance) P-C4' energy: -60.533
flat angles C4'-P-C4' energy: -60.066
flat angles P-C4'-P energy: -45.007
tors. eta vs tors. theta energy: -68.168
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -824.131960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.131960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.670328 (E_RNA)
where:
Base-Base interactions energy: -551.605
where: short stacking energy: -256.620
Base-Backbone interact. energy: 3.637
local terms energy: -276.702166
where:
bonds (distance) C4'-P energy: -52.869
bonds (distance) P-C4' energy: -62.855
flat angles C4'-P-C4' energy: -61.206
flat angles P-C4'-P energy: -31.012
tors. eta vs tors. theta energy: -68.760
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -843.440379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.440379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.529384 (E_RNA)
where:
Base-Base interactions energy: -585.051
where: short stacking energy: -224.727
Base-Backbone interact. energy: -2.274
local terms energy: -258.204057
where:
bonds (distance) C4'-P energy: -57.822
bonds (distance) P-C4' energy: -52.906
flat angles C4'-P-C4' energy: -59.578
flat angles P-C4'-P energy: -38.547
tors. eta vs tors. theta energy: -49.351
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: 9
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -801.714913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.714913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.188235 (E_RNA)
where:
Base-Base interactions energy: -532.246
where: short stacking energy: -229.233
Base-Backbone interact. energy: -0.893
local terms energy: -269.048708
where:
bonds (distance) C4'-P energy: -56.760
bonds (distance) P-C4' energy: -56.800
flat angles C4'-P-C4' energy: -60.802
flat angles P-C4'-P energy: -43.510
tors. eta vs tors. theta energy: -51.177
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -1204.116015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.116015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.294490 (E_RNA)
where:
Base-Base interactions energy: -844.351
where: short stacking energy: -330.898
Base-Backbone interact. energy: -1.895
local terms energy: -358.048841
where:
bonds (distance) C4'-P energy: -63.925
bonds (distance) P-C4' energy: -65.114
flat angles C4'-P-C4' energy: -80.387
flat angles P-C4'-P energy: -57.982
tors. eta vs tors. theta energy: -90.641
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -1170.766259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.766259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.129948 (E_RNA)
where:
Base-Base interactions energy: -810.892
where: short stacking energy: -366.774
Base-Backbone interact. energy: -0.722
local terms energy: -359.515878
where:
bonds (distance) C4'-P energy: -74.121
bonds (distance) P-C4' energy: -61.741
flat angles C4'-P-C4' energy: -77.504
flat angles P-C4'-P energy: -52.109
tors. eta vs tors. theta energy: -94.041
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -1120.035597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.035597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.682222 (E_RNA)
where:
Base-Base interactions energy: -766.970
where: short stacking energy: -314.816
Base-Backbone interact. energy: -0.188
local terms energy: -355.160920
where:
bonds (distance) C4'-P energy: -65.343
bonds (distance) P-C4' energy: -71.267
flat angles C4'-P-C4' energy: -76.734
flat angles P-C4'-P energy: -54.505
tors. eta vs tors. theta energy: -87.312
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -1010.011386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.011386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.878597 (E_RNA)
where:
Base-Base interactions energy: -686.914
where: short stacking energy: -287.162
Base-Backbone interact. energy: -2.329
local terms energy: -321.635284
where:
bonds (distance) C4'-P energy: -70.456
bonds (distance) P-C4' energy: -63.909
flat angles C4'-P-C4' energy: -67.879
flat angles P-C4'-P energy: -43.452
tors. eta vs tors. theta energy: -75.939
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -1004.870825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.870825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.318320 (E_RNA)
where:
Base-Base interactions energy: -686.513
where: short stacking energy: -299.132
Base-Backbone interact. energy: -0.506
local terms energy: -318.299561
where:
bonds (distance) C4'-P energy: -47.895
bonds (distance) P-C4' energy: -69.811
flat angles C4'-P-C4' energy: -80.028
flat angles P-C4'-P energy: -43.697
tors. eta vs tors. theta energy: -76.869
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -917.234757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.234757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.648217 (E_RNA)
where:
Base-Base interactions energy: -606.255
where: short stacking energy: -268.423
Base-Backbone interact. energy: -0.820
local terms energy: -310.573725
where:
bonds (distance) C4'-P energy: -57.078
bonds (distance) P-C4' energy: -61.959
flat angles C4'-P-C4' energy: -68.978
flat angles P-C4'-P energy: -50.430
tors. eta vs tors. theta energy: -72.129
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -823.427730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.427730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.977791 (E_RNA)
where:
Base-Base interactions energy: -572.863
where: short stacking energy: -262.192
Base-Backbone interact. energy: -0.106
local terms energy: -251.008573
where:
bonds (distance) C4'-P energy: -50.584
bonds (distance) P-C4' energy: -42.607
flat angles C4'-P-C4' energy: -71.234
flat angles P-C4'-P energy: -24.677
tors. eta vs tors. theta energy: -61.906
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -851.739189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.739189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.166993 (E_RNA)
where:
Base-Base interactions energy: -592.025
where: short stacking energy: -250.051
Base-Backbone interact. energy: 1.534
local terms energy: -261.676846
where:
bonds (distance) C4'-P energy: -49.279
bonds (distance) P-C4' energy: -62.582
flat angles C4'-P-C4' energy: -57.682
flat angles P-C4'-P energy: -36.620
tors. eta vs tors. theta energy: -55.514
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -775.445771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.445771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.873850 (E_RNA)
where:
Base-Base interactions energy: -521.598
where: short stacking energy: -216.408
Base-Backbone interact. energy: 2.014
local terms energy: -256.289839
where:
bonds (distance) C4'-P energy: -60.378
bonds (distance) P-C4' energy: -51.364
flat angles C4'-P-C4' energy: -52.584
flat angles P-C4'-P energy: -34.992
tors. eta vs tors. theta energy: -56.970
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -777.235000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.235000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.609025 (E_RNA)
where:
Base-Base interactions energy: -506.024
where: short stacking energy: -203.525
Base-Backbone interact. energy: -0.205
local terms energy: -271.379349
where:
bonds (distance) C4'-P energy: -60.498
bonds (distance) P-C4' energy: -54.798
flat angles C4'-P-C4' energy: -54.502
flat angles P-C4'-P energy: -55.595
tors. eta vs tors. theta energy: -45.987
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -1204.849021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.849021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.045740 (E_RNA)
where:
Base-Base interactions energy: -856.895
where: short stacking energy: -333.439
Base-Backbone interact. energy: -1.396
local terms energy: -346.754704
where:
bonds (distance) C4'-P energy: -66.221
bonds (distance) P-C4' energy: -73.460
flat angles C4'-P-C4' energy: -70.684
flat angles P-C4'-P energy: -53.526
tors. eta vs tors. theta energy: -82.864
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -1174.741120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.741120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.018559 (E_RNA)
where:
Base-Base interactions energy: -801.565
where: short stacking energy: -354.272
Base-Backbone interact. energy: -1.649
local terms energy: -371.804318
where:
bonds (distance) C4'-P energy: -61.644
bonds (distance) P-C4' energy: -73.984
flat angles C4'-P-C4' energy: -83.683
flat angles P-C4'-P energy: -51.753
tors. eta vs tors. theta energy: -100.740
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -1123.132017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.132017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.809353 (E_RNA)
where:
Base-Base interactions energy: -779.807
where: short stacking energy: -312.381
Base-Backbone interact. energy: -1.340
local terms energy: -343.869204
where:
bonds (distance) C4'-P energy: -59.781
bonds (distance) P-C4' energy: -74.494
flat angles C4'-P-C4' energy: -78.285
flat angles P-C4'-P energy: -49.385
tors. eta vs tors. theta energy: -81.926
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -1034.510208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.510208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.984554 (E_RNA)
where:
Base-Base interactions energy: -712.750
where: short stacking energy: -306.349
Base-Backbone interact. energy: 0.221
local terms energy: -322.455003
where:
bonds (distance) C4'-P energy: -59.373
bonds (distance) P-C4' energy: -69.846
flat angles C4'-P-C4' energy: -72.712
flat angles P-C4'-P energy: -40.696
tors. eta vs tors. theta energy: -79.829
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -1008.860566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.860566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.337268 (E_RNA)
where:
Base-Base interactions energy: -685.398
where: short stacking energy: -283.145
Base-Backbone interact. energy: 2.191
local terms energy: -326.129796
where:
bonds (distance) C4'-P energy: -65.515
bonds (distance) P-C4' energy: -62.192
flat angles C4'-P-C4' energy: -70.636
flat angles P-C4'-P energy: -54.647
tors. eta vs tors. theta energy: -73.139
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -929.290287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.290287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.973366 (E_RNA)
where:
Base-Base interactions energy: -613.232
where: short stacking energy: -263.523
Base-Backbone interact. energy: -1.068
local terms energy: -315.673392
where:
bonds (distance) C4'-P energy: -74.006
bonds (distance) P-C4' energy: -64.871
flat angles C4'-P-C4' energy: -66.968
flat angles P-C4'-P energy: -38.483
tors. eta vs tors. theta energy: -71.344
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -879.893624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.893624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.390559 (E_RNA)
where:
Base-Base interactions energy: -604.956
where: short stacking energy: -243.618
Base-Backbone interact. energy: -1.047
local terms energy: -274.387562
where:
bonds (distance) C4'-P energy: -46.428
bonds (distance) P-C4' energy: -59.164
flat angles C4'-P-C4' energy: -53.936
flat angles P-C4'-P energy: -51.930
tors. eta vs tors. theta energy: -62.929
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -799.581815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.581815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.139128 (E_RNA)
where:
Base-Base interactions energy: -535.299
where: short stacking energy: -232.884
Base-Backbone interact. energy: -1.101
local terms energy: -263.739350
where:
bonds (distance) C4'-P energy: -55.106
bonds (distance) P-C4' energy: -60.813
flat angles C4'-P-C4' energy: -53.526
flat angles P-C4'-P energy: -36.641
tors. eta vs tors. theta energy: -57.654
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -798.342375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.342375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.119793 (E_RNA)
where:
Base-Base interactions energy: -524.510
where: short stacking energy: -233.839
Base-Backbone interact. energy: -0.526
local terms energy: -274.665043
where:
bonds (distance) C4'-P energy: -60.005
bonds (distance) P-C4' energy: -55.142
flat angles C4'-P-C4' energy: -59.164
flat angles P-C4'-P energy: -40.401
tors. eta vs tors. theta energy: -59.953
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -762.225960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.225960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.312333 (E_RNA)
where:
Base-Base interactions energy: -516.604
where: short stacking energy: -221.249
Base-Backbone interact. energy: -2.230
local terms energy: -243.477516
where:
bonds (distance) C4'-P energy: -59.079
bonds (distance) P-C4' energy: -57.600
flat angles C4'-P-C4' energy: -50.246
flat angles P-C4'-P energy: -33.018
tors. eta vs tors. theta energy: -43.535
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -1217.504907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.504907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.749484 (E_RNA)
where:
Base-Base interactions energy: -857.349
where: short stacking energy: -332.896
Base-Backbone interact. energy: 0.228
local terms energy: -360.628613
where:
bonds (distance) C4'-P energy: -67.760
bonds (distance) P-C4' energy: -77.641
flat angles C4'-P-C4' energy: -74.479
flat angles P-C4'-P energy: -51.901
tors. eta vs tors. theta energy: -88.848
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -1166.062915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.062915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.707612 (E_RNA)
where:
Base-Base interactions energy: -809.587
where: short stacking energy: -338.448
Base-Backbone interact. energy: 1.428
local terms energy: -358.548078
where:
bonds (distance) C4'-P energy: -64.736
bonds (distance) P-C4' energy: -66.912
flat angles C4'-P-C4' energy: -74.009
flat angles P-C4'-P energy: -54.439
tors. eta vs tors. theta energy: -98.453
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -1126.011443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.011443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.262498 (E_RNA)
where:
Base-Base interactions energy: -811.643
where: short stacking energy: -313.997
Base-Backbone interact. energy: -0.543
local terms energy: -314.076819
where:
bonds (distance) C4'-P energy: -49.435
bonds (distance) P-C4' energy: -52.629
flat angles C4'-P-C4' energy: -71.952
flat angles P-C4'-P energy: -64.243
tors. eta vs tors. theta energy: -75.817
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -1063.112308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.112308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.102240 (E_RNA)
where:
Base-Base interactions energy: -730.425
where: short stacking energy: -317.434
Base-Backbone interact. energy: -1.004
local terms energy: -332.673418
where:
bonds (distance) C4'-P energy: -54.837
bonds (distance) P-C4' energy: -71.221
flat angles C4'-P-C4' energy: -66.603
flat angles P-C4'-P energy: -56.133
tors. eta vs tors. theta energy: -83.880
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -1006.372838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.372838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.481506 (E_RNA)
where:
Base-Base interactions energy: -696.979
where: short stacking energy: -306.013
Base-Backbone interact. energy: -1.316
local terms energy: -308.186258
where:
bonds (distance) C4'-P energy: -59.269
bonds (distance) P-C4' energy: -53.206
flat angles C4'-P-C4' energy: -66.345
flat angles P-C4'-P energy: -51.065
tors. eta vs tors. theta energy: -78.301
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -914.667907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.667907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.214260 (E_RNA)
where:
Base-Base interactions energy: -630.858
where: short stacking energy: -292.632
Base-Backbone interact. energy: -1.542
local terms energy: -282.814279
where:
bonds (distance) C4'-P energy: -59.713
bonds (distance) P-C4' energy: -61.303
flat angles C4'-P-C4' energy: -60.851
flat angles P-C4'-P energy: -33.516
tors. eta vs tors. theta energy: -67.430
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -913.946418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.946418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.255244 (E_RNA)
where:
Base-Base interactions energy: -626.346
where: short stacking energy: -280.001
Base-Backbone interact. energy: 0.068
local terms energy: -287.977554
where:
bonds (distance) C4'-P energy: -54.721
bonds (distance) P-C4' energy: -52.810
flat angles C4'-P-C4' energy: -65.366
flat angles P-C4'-P energy: -40.878
tors. eta vs tors. theta energy: -74.202
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -821.237126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.237126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.100768 (E_RNA)
where:
Base-Base interactions energy: -546.149
where: short stacking energy: -238.241
Base-Backbone interact. energy: -0.093
local terms energy: -275.858985
where:
bonds (distance) C4'-P energy: -55.105
bonds (distance) P-C4' energy: -65.997
flat angles C4'-P-C4' energy: -60.462
flat angles P-C4'-P energy: -41.269
tors. eta vs tors. theta energy: -53.026
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -792.240651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.240651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.631821 (E_RNA)
where:
Base-Base interactions energy: -544.018
where: short stacking energy: -223.199
Base-Backbone interact. energy: 0.255
local terms energy: -249.497579
where:
bonds (distance) C4'-P energy: -58.112
bonds (distance) P-C4' energy: -49.855
flat angles C4'-P-C4' energy: -52.161
flat angles P-C4'-P energy: -38.889
tors. eta vs tors. theta energy: -50.482
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -783.780018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.780018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.407403 (E_RNA)
where:
Base-Base interactions energy: -517.956
where: short stacking energy: -216.605
Base-Backbone interact. energy: 0.419
local terms energy: -267.402144
where:
bonds (distance) C4'-P energy: -54.031
bonds (distance) P-C4' energy: -55.804
flat angles C4'-P-C4' energy: -66.724
flat angles P-C4'-P energy: -42.698
tors. eta vs tors. theta energy: -48.145
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -1217.210864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.210864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.540007 (E_RNA)
where:
Base-Base interactions energy: -847.656
where: short stacking energy: -341.560
Base-Backbone interact. energy: -2.215
local terms energy: -367.668683
where:
bonds (distance) C4'-P energy: -72.592
bonds (distance) P-C4' energy: -73.599
flat angles C4'-P-C4' energy: -76.784
flat angles P-C4'-P energy: -57.890
tors. eta vs tors. theta energy: -86.804
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -1155.334021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.334021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.596832 (E_RNA)
where:
Base-Base interactions energy: -816.294
where: short stacking energy: -339.225
Base-Backbone interact. energy: -1.755
local terms energy: -337.547726
where:
bonds (distance) C4'-P energy: -62.953
bonds (distance) P-C4' energy: -56.676
flat angles C4'-P-C4' energy: -74.563
flat angles P-C4'-P energy: -46.377
tors. eta vs tors. theta energy: -96.978
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -1135.762503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.762503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.013440 (E_RNA)
where:
Base-Base interactions energy: -812.875
where: short stacking energy: -330.675
Base-Backbone interact. energy: -0.221
local terms energy: -323.225735
where:
bonds (distance) C4'-P energy: -57.693
bonds (distance) P-C4' energy: -55.796
flat angles C4'-P-C4' energy: -68.134
flat angles P-C4'-P energy: -54.404
tors. eta vs tors. theta energy: -87.198
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -1037.107916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.107916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.649449 (E_RNA)
where:
Base-Base interactions energy: -722.048
where: short stacking energy: -283.867
Base-Backbone interact. energy: 2.208
local terms energy: -317.810362
where:
bonds (distance) C4'-P energy: -59.280
bonds (distance) P-C4' energy: -62.673
flat angles C4'-P-C4' energy: -69.487
flat angles P-C4'-P energy: -46.415
tors. eta vs tors. theta energy: -79.956
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -1008.518909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.518909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.311559 (E_RNA)
where:
Base-Base interactions energy: -695.543
where: short stacking energy: -297.304
Base-Backbone interact. energy: -0.264
local terms energy: -313.504102
where:
bonds (distance) C4'-P energy: -57.620
bonds (distance) P-C4' energy: -59.820
flat angles C4'-P-C4' energy: -67.351
flat angles P-C4'-P energy: -53.403
tors. eta vs tors. theta energy: -75.309
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -957.724389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.724389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.150745 (E_RNA)
where:
Base-Base interactions energy: -649.444
where: short stacking energy: -272.126
Base-Backbone interact. energy: -1.913
local terms energy: -306.793640
where:
bonds (distance) C4'-P energy: -47.305
bonds (distance) P-C4' energy: -63.872
flat angles C4'-P-C4' energy: -73.896
flat angles P-C4'-P energy: -43.970
tors. eta vs tors. theta energy: -77.751
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -882.273279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.273279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.708509 (E_RNA)
where:
Base-Base interactions energy: -603.820
where: short stacking energy: -262.154
Base-Backbone interact. energy: -1.441
local terms energy: -277.448106
where:
bonds (distance) C4'-P energy: -47.615
bonds (distance) P-C4' energy: -58.625
flat angles C4'-P-C4' energy: -66.430
flat angles P-C4'-P energy: -40.098
tors. eta vs tors. theta energy: -64.680
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -809.161605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.161605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.200950 (E_RNA)
where:
Base-Base interactions energy: -539.793
where: short stacking energy: -247.402
Base-Backbone interact. energy: -0.556
local terms energy: -269.851184
where:
bonds (distance) C4'-P energy: -55.066
bonds (distance) P-C4' energy: -50.493
flat angles C4'-P-C4' energy: -65.724
flat angles P-C4'-P energy: -35.153
tors. eta vs tors. theta energy: -63.415
Dist. restrs. and SS energy: 1.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -786.848926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.848926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.386079 (E_RNA)
where:
Base-Base interactions energy: -548.745
where: short stacking energy: -227.346
Base-Backbone interact. energy: -1.800
local terms energy: -238.161251
where:
bonds (distance) C4'-P energy: -52.161
bonds (distance) P-C4' energy: -50.777
flat angles C4'-P-C4' energy: -54.163
flat angles P-C4'-P energy: -27.708
tors. eta vs tors. theta energy: -53.352
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -744.577256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.577256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.158555 (E_RNA)
where:
Base-Base interactions energy: -514.895
where: short stacking energy: -216.594
Base-Backbone interact. energy: -0.760
local terms energy: -229.824243
where:
bonds (distance) C4'-P energy: -53.693
bonds (distance) P-C4' energy: -66.862
flat angles C4'-P-C4' energy: -44.759
flat angles P-C4'-P energy: -22.329
tors. eta vs tors. theta energy: -42.181
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -1213.917815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.917815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.134541 (E_RNA)
where:
Base-Base interactions energy: -863.993
where: short stacking energy: -348.215
Base-Backbone interact. energy: -1.641
local terms energy: -348.500971
where:
bonds (distance) C4'-P energy: -61.331
bonds (distance) P-C4' energy: -64.670
flat angles C4'-P-C4' energy: -76.837
flat angles P-C4'-P energy: -56.069
tors. eta vs tors. theta energy: -89.594
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -1181.287317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.287317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.797490 (E_RNA)
where:
Base-Base interactions energy: -823.781
where: short stacking energy: -335.663
Base-Backbone interact. energy: 0.004
local terms energy: -358.020090
where:
bonds (distance) C4'-P energy: -58.344
bonds (distance) P-C4' energy: -69.947
flat angles C4'-P-C4' energy: -75.705
flat angles P-C4'-P energy: -55.542
tors. eta vs tors. theta energy: -98.482
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -1143.240390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.240390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.338989 (E_RNA)
where:
Base-Base interactions energy: -804.427
where: short stacking energy: -341.558
Base-Backbone interact. energy: 1.361
local terms energy: -340.273653
where:
bonds (distance) C4'-P energy: -53.419
bonds (distance) P-C4' energy: -65.553
flat angles C4'-P-C4' energy: -72.357
flat angles P-C4'-P energy: -55.446
tors. eta vs tors. theta energy: -93.499
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -1054.360324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.360324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.944341 (E_RNA)
where:
Base-Base interactions energy: -712.016
where: short stacking energy: -309.629
Base-Backbone interact. energy: -0.395
local terms energy: -342.534009
where:
bonds (distance) C4'-P energy: -68.897
bonds (distance) P-C4' energy: -69.784
flat angles C4'-P-C4' energy: -74.320
flat angles P-C4'-P energy: -40.182
tors. eta vs tors. theta energy: -89.352
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -981.408588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.408588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.151306 (E_RNA)
where:
Base-Base interactions energy: -679.907
where: short stacking energy: -292.563
Base-Backbone interact. energy: -1.684
local terms energy: -300.559609
where:
bonds (distance) C4'-P energy: -52.794
bonds (distance) P-C4' energy: -59.120
flat angles C4'-P-C4' energy: -69.232
flat angles P-C4'-P energy: -47.441
tors. eta vs tors. theta energy: -71.973
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -943.480057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.480057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.781076 (E_RNA)
where:
Base-Base interactions energy: -645.682
where: short stacking energy: -265.900
Base-Backbone interact. energy: -1.779
local terms energy: -296.320530
where:
bonds (distance) C4'-P energy: -57.238
bonds (distance) P-C4' energy: -67.492
flat angles C4'-P-C4' energy: -57.212
flat angles P-C4'-P energy: -47.599
tors. eta vs tors. theta energy: -66.778
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -919.967564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.967564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.178152 (E_RNA)
where:
Base-Base interactions energy: -633.413
where: short stacking energy: -280.068
Base-Backbone interact. energy: -1.677
local terms energy: -285.087815
where:
bonds (distance) C4'-P energy: -60.793
bonds (distance) P-C4' energy: -52.099
flat angles C4'-P-C4' energy: -62.159
flat angles P-C4'-P energy: -37.264
tors. eta vs tors. theta energy: -72.773
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -830.077665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.077665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.106428 (E_RNA)
where:
Base-Base interactions energy: -536.332
where: short stacking energy: -230.798
Base-Backbone interact. energy: 0.750
local terms energy: -295.524021
where:
bonds (distance) C4'-P energy: -61.893
bonds (distance) P-C4' energy: -64.315
flat angles C4'-P-C4' energy: -60.235
flat angles P-C4'-P energy: -37.750
tors. eta vs tors. theta energy: -71.331
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -795.388190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.388190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.262032 (E_RNA)
where:
Base-Base interactions energy: -533.899
where: short stacking energy: -226.079
Base-Backbone interact. energy: -3.252
local terms energy: -259.289908
where:
bonds (distance) C4'-P energy: -52.395
bonds (distance) P-C4' energy: -53.905
flat angles C4'-P-C4' energy: -59.207
flat angles P-C4'-P energy: -40.916
tors. eta vs tors. theta energy: -52.868
Dist. restrs. and SS energy: 0.874 (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: 7
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -764.371103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.371103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.953405 (E_RNA)
where:
Base-Base interactions energy: -524.647
where: short stacking energy: -232.354
Base-Backbone interact. energy: -1.207
local terms energy: -241.340431
where:
bonds (distance) C4'-P energy: -59.885
bonds (distance) P-C4' energy: -44.961
flat angles C4'-P-C4' energy: -45.111
flat angles P-C4'-P energy: -33.176
tors. eta vs tors. theta energy: -58.207
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.241 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -1213.586739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.586739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.920431 (E_RNA)
where:
Base-Base interactions energy: -853.185
where: short stacking energy: -343.130
Base-Backbone interact. energy: -3.540
local terms energy: -357.195584
where:
bonds (distance) C4'-P energy: -78.397
bonds (distance) P-C4' energy: -61.907
flat angles C4'-P-C4' energy: -75.863
flat angles P-C4'-P energy: -52.288
tors. eta vs tors. theta energy: -88.741
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -1190.301208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.301208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.743126 (E_RNA)
where:
Base-Base interactions energy: -829.428
where: short stacking energy: -343.807
Base-Backbone interact. energy: -0.650
local terms energy: -360.665859
where:
bonds (distance) C4'-P energy: -68.726
bonds (distance) P-C4' energy: -67.392
flat angles C4'-P-C4' energy: -74.979
flat angles P-C4'-P energy: -49.316
tors. eta vs tors. theta energy: -100.252
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -1121.989473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.989473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.494274 (E_RNA)
where:
Base-Base interactions energy: -770.213
where: short stacking energy: -341.527
Base-Backbone interact. energy: -0.786
local terms energy: -351.496002
where:
bonds (distance) C4'-P energy: -66.709
bonds (distance) P-C4' energy: -61.928
flat angles C4'-P-C4' energy: -78.007
flat angles P-C4'-P energy: -54.455
tors. eta vs tors. theta energy: -90.397
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -1058.706860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.706860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.296790 (E_RNA)
where:
Base-Base interactions energy: -719.031
where: short stacking energy: -311.165
Base-Backbone interact. energy: -1.058
local terms energy: -339.207519
where:
bonds (distance) C4'-P energy: -54.037
bonds (distance) P-C4' energy: -68.017
flat angles C4'-P-C4' energy: -78.066
flat angles P-C4'-P energy: -46.856
tors. eta vs tors. theta energy: -92.231
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -1013.213192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.213192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.717537 (E_RNA)
where:
Base-Base interactions energy: -694.127
where: short stacking energy: -296.677
Base-Backbone interact. energy: -1.450
local terms energy: -318.510987
where:
bonds (distance) C4'-P energy: -63.583
bonds (distance) P-C4' energy: -65.332
flat angles C4'-P-C4' energy: -63.990
flat angles P-C4'-P energy: -40.901
tors. eta vs tors. theta energy: -84.704
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -908.849675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.849675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.092106 (E_RNA)
where:
Base-Base interactions energy: -614.567
where: short stacking energy: -275.987
Base-Backbone interact. energy: 1.151
local terms energy: -295.675671
where:
bonds (distance) C4'-P energy: -58.506
bonds (distance) P-C4' energy: -55.455
flat angles C4'-P-C4' energy: -63.866
flat angles P-C4'-P energy: -44.593
tors. eta vs tors. theta energy: -73.255
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -906.675401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.675401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.057789 (E_RNA)
where:
Base-Base interactions energy: -609.744
where: short stacking energy: -263.986
Base-Backbone interact. energy: -0.477
local terms energy: -296.836531
where:
bonds (distance) C4'-P energy: -62.625
bonds (distance) P-C4' energy: -62.003
flat angles C4'-P-C4' energy: -62.870
flat angles P-C4'-P energy: -41.312
tors. eta vs tors. theta energy: -68.027
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -801.457018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.457018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.969809 (E_RNA)
where:
Base-Base interactions energy: -548.541
where: short stacking energy: -240.595
Base-Backbone interact. energy: -0.606
local terms energy: -253.337418
where:
bonds (distance) C4'-P energy: -55.743
bonds (distance) P-C4' energy: -61.337
flat angles C4'-P-C4' energy: -56.288
flat angles P-C4'-P energy: -34.682
tors. eta vs tors. theta energy: -45.288
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -789.287702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.287702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.599177 (E_RNA)
where:
Base-Base interactions energy: -546.425
where: short stacking energy: -228.868
Base-Backbone interact. energy: -1.935
local terms energy: -241.804270
where:
bonds (distance) C4'-P energy: -53.200
bonds (distance) P-C4' energy: -57.529
flat angles C4'-P-C4' energy: -61.529
flat angles P-C4'-P energy: -21.850
tors. eta vs tors. theta energy: -47.696
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -782.484715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.484715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.234024 (E_RNA)
where:
Base-Base interactions energy: -542.723
where: short stacking energy: -235.379
Base-Backbone interact. energy: 0.901
local terms energy: -241.942788
where:
bonds (distance) C4'-P energy: -61.101
bonds (distance) P-C4' energy: -46.530
flat angles C4'-P-C4' energy: -57.361
flat angles P-C4'-P energy: -25.715
tors. eta vs tors. theta energy: -51.236
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -1212.310591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.310591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.790198 (E_RNA)
where:
Base-Base interactions energy: -857.435
where: short stacking energy: -357.380
Base-Backbone interact. energy: -2.318
local terms energy: -353.036351
where:
bonds (distance) C4'-P energy: -62.550
bonds (distance) P-C4' energy: -71.048
flat angles C4'-P-C4' energy: -75.765
flat angles P-C4'-P energy: -56.354
tors. eta vs tors. theta energy: -87.320
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -1192.562216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.562216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.838776 (E_RNA)
where:
Base-Base interactions energy: -851.284
where: short stacking energy: -357.803
Base-Backbone interact. energy: -1.011
local terms energy: -340.544446
where:
bonds (distance) C4'-P energy: -56.143
bonds (distance) P-C4' energy: -66.386
flat angles C4'-P-C4' energy: -75.630
flat angles P-C4'-P energy: -46.104
tors. eta vs tors. theta energy: -96.282
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -1131.674831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.674831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.135016 (E_RNA)
where:
Base-Base interactions energy: -800.802
where: short stacking energy: -343.421
Base-Backbone interact. energy: -0.603
local terms energy: -330.730121
where:
bonds (distance) C4'-P energy: -62.772
bonds (distance) P-C4' energy: -47.296
flat angles C4'-P-C4' energy: -82.617
flat angles P-C4'-P energy: -46.905
tors. eta vs tors. theta energy: -91.140
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -1026.824586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.824586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.348189 (E_RNA)
where:
Base-Base interactions energy: -715.827
where: short stacking energy: -301.712
Base-Backbone interact. energy: -2.219
local terms energy: -309.813964
where:
bonds (distance) C4'-P energy: -63.189
bonds (distance) P-C4' energy: -49.524
flat angles C4'-P-C4' energy: -71.536
flat angles P-C4'-P energy: -53.802
tors. eta vs tors. theta energy: -71.762
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -1002.155614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.155614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.907019 (E_RNA)
where:
Base-Base interactions energy: -675.365
where: short stacking energy: -290.413
Base-Backbone interact. energy: -0.819
local terms energy: -326.722830
where:
bonds (distance) C4'-P energy: -51.676
bonds (distance) P-C4' energy: -69.284
flat angles C4'-P-C4' energy: -65.138
flat angles P-C4'-P energy: -55.042
tors. eta vs tors. theta energy: -85.583
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -917.054488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.054488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.702873 (E_RNA)
where:
Base-Base interactions energy: -634.949
where: short stacking energy: -273.992
Base-Backbone interact. energy: -1.012
local terms energy: -281.742326
where:
bonds (distance) C4'-P energy: -62.769
bonds (distance) P-C4' energy: -50.493
flat angles C4'-P-C4' energy: -55.364
flat angles P-C4'-P energy: -47.548
tors. eta vs tors. theta energy: -65.569
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -863.590197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.590197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.641666 (E_RNA)
where:
Base-Base interactions energy: -586.045
where: short stacking energy: -256.704
Base-Backbone interact. energy: -0.875
local terms energy: -276.720841
where:
bonds (distance) C4'-P energy: -55.749
bonds (distance) P-C4' energy: -61.762
flat angles C4'-P-C4' energy: -60.841
flat angles P-C4'-P energy: -43.779
tors. eta vs tors. theta energy: -54.590
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -795.613711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.613711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.939580 (E_RNA)
where:
Base-Base interactions energy: -537.755
where: short stacking energy: -230.047
Base-Backbone interact. energy: -1.045
local terms energy: -259.232626
where:
bonds (distance) C4'-P energy: -56.418
bonds (distance) P-C4' energy: -45.416
flat angles C4'-P-C4' energy: -62.797
flat angles P-C4'-P energy: -44.324
tors. eta vs tors. theta energy: -50.278
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -781.266113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.266113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.130936 (E_RNA)
where:
Base-Base interactions energy: -509.749
where: short stacking energy: -224.815
Base-Backbone interact. energy: -0.116
local terms energy: -272.265392
where:
bonds (distance) C4'-P energy: -40.032
bonds (distance) P-C4' energy: -65.085
flat angles C4'-P-C4' energy: -68.127
flat angles P-C4'-P energy: -41.005
tors. eta vs tors. theta energy: -58.017
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -764.748630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.748630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.841521 (E_RNA)
where:
Base-Base interactions energy: -527.767
where: short stacking energy: -244.818
Base-Backbone interact. energy: -1.041
local terms energy: -237.033045
where:
bonds (distance) C4'-P energy: -49.774
bonds (distance) P-C4' energy: -51.291
flat angles C4'-P-C4' energy: -61.500
flat angles P-C4'-P energy: -28.212
tors. eta vs tors. theta energy: -46.256
Dist. restrs. and SS energy: 1.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -1200.686579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.686579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.490758 (E_RNA)
where:
Base-Base interactions energy: -857.040
where: short stacking energy: -349.421
Base-Backbone interact. energy: 0.018
local terms energy: -344.471025
where:
bonds (distance) C4'-P energy: -58.819
bonds (distance) P-C4' energy: -67.647
flat angles C4'-P-C4' energy: -72.411
flat angles P-C4'-P energy: -53.814
tors. eta vs tors. theta energy: -91.780
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -1196.762130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.762130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.558531 (E_RNA)
where:
Base-Base interactions energy: -839.129
where: short stacking energy: -337.348
Base-Backbone interact. energy: 2.529
local terms energy: -360.959155
where:
bonds (distance) C4'-P energy: -65.710
bonds (distance) P-C4' energy: -76.574
flat angles C4'-P-C4' energy: -72.047
flat angles P-C4'-P energy: -52.609
tors. eta vs tors. theta energy: -94.019
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -1128.941429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.941429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.119962 (E_RNA)
where:
Base-Base interactions energy: -783.161
where: short stacking energy: -328.877
Base-Backbone interact. energy: 0.239
local terms energy: -346.197596
where:
bonds (distance) C4'-P energy: -56.398
bonds (distance) P-C4' energy: -67.521
flat angles C4'-P-C4' energy: -73.678
flat angles P-C4'-P energy: -59.567
tors. eta vs tors. theta energy: -89.034
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -1039.907068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.907068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.443919 (E_RNA)
where:
Base-Base interactions energy: -721.223
where: short stacking energy: -312.300
Base-Backbone interact. energy: 0.921
local terms energy: -320.142648
where:
bonds (distance) C4'-P energy: -55.673
bonds (distance) P-C4' energy: -63.018
flat angles C4'-P-C4' energy: -72.027
flat angles P-C4'-P energy: -54.333
tors. eta vs tors. theta energy: -75.090
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -1017.113722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.113722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.284052 (E_RNA)
where:
Base-Base interactions energy: -684.924
where: short stacking energy: -281.998
Base-Backbone interact. energy: 0.006
local terms energy: -332.365663
where:
bonds (distance) C4'-P energy: -61.899
bonds (distance) P-C4' energy: -62.186
flat angles C4'-P-C4' energy: -72.985
flat angles P-C4'-P energy: -48.661
tors. eta vs tors. theta energy: -86.636
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -913.625373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.625373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.401875 (E_RNA)
where:
Base-Base interactions energy: -611.102
where: short stacking energy: -281.788
Base-Backbone interact. energy: -1.248
local terms energy: -302.052039
where:
bonds (distance) C4'-P energy: -58.476
bonds (distance) P-C4' energy: -54.839
flat angles C4'-P-C4' energy: -71.196
flat angles P-C4'-P energy: -35.245
tors. eta vs tors. theta energy: -82.296
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -845.235274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.235274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.650120 (E_RNA)
where:
Base-Base interactions energy: -560.143
where: short stacking energy: -270.826
Base-Backbone interact. energy: 0.150
local terms energy: -287.346817
where:
bonds (distance) C4'-P energy: -52.140
bonds (distance) P-C4' energy: -66.674
flat angles C4'-P-C4' energy: -65.206
flat angles P-C4'-P energy: -36.024
tors. eta vs tors. theta energy: -67.303
Dist. restrs. and SS energy: 1.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -842.856145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.856145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.641280 (E_RNA)
where:
Base-Base interactions energy: -587.441
where: short stacking energy: -237.982
Base-Backbone interact. energy: -1.101
local terms energy: -255.099453
where:
bonds (distance) C4'-P energy: -47.195
bonds (distance) P-C4' energy: -52.832
flat angles C4'-P-C4' energy: -63.927
flat angles P-C4'-P energy: -29.086
tors. eta vs tors. theta energy: -62.060
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -777.126503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.126503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.671587 (E_RNA)
where:
Base-Base interactions energy: -536.624
where: short stacking energy: -225.579
Base-Backbone interact. energy: -0.918
local terms energy: -240.788691
where:
bonds (distance) C4'-P energy: -58.283
bonds (distance) P-C4' energy: -47.150
flat angles C4'-P-C4' energy: -47.000
flat angles P-C4'-P energy: -32.692
tors. eta vs tors. theta energy: -55.664
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -760.875230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.875230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.716261 (E_RNA)
where:
Base-Base interactions energy: -538.216
where: short stacking energy: -225.654
Base-Backbone interact. energy: 9.827
local terms energy: -234.327768
where:
bonds (distance) C4'-P energy: -46.368
bonds (distance) P-C4' energy: -65.181
flat angles C4'-P-C4' energy: -41.821
flat angles P-C4'-P energy: -37.209
tors. eta vs tors. theta energy: -43.748
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: 1, replica: 2
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -1222.655225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.655225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.396692 (E_RNA)
where:
Base-Base interactions energy: -858.191
where: short stacking energy: -351.752
Base-Backbone interact. energy: 2.034
local terms energy: -369.040588
where:
bonds (distance) C4'-P energy: -66.502
bonds (distance) P-C4' energy: -73.772
flat angles C4'-P-C4' energy: -77.505
flat angles P-C4'-P energy: -54.557
tors. eta vs tors. theta energy: -96.705
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.801 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -1181.856211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.856211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.431683 (E_RNA)
where:
Base-Base interactions energy: -831.824
where: short stacking energy: -327.547
Base-Backbone interact. energy: -1.806
local terms energy: -348.802003
where:
bonds (distance) C4'-P energy: -62.628
bonds (distance) P-C4' energy: -67.321
flat angles C4'-P-C4' energy: -73.363
flat angles P-C4'-P energy: -50.033
tors. eta vs tors. theta energy: -95.457
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -1135.743353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.743353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.249746 (E_RNA)
where:
Base-Base interactions energy: -798.435
where: short stacking energy: -337.806
Base-Backbone interact. energy: 0.569
local terms energy: -338.383835
where:
bonds (distance) C4'-P energy: -63.525
bonds (distance) P-C4' energy: -69.985
flat angles C4'-P-C4' energy: -73.754
flat angles P-C4'-P energy: -39.688
tors. eta vs tors. theta energy: -91.432
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -1042.697711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.697711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.274135 (E_RNA)
where:
Base-Base interactions energy: -714.165
where: short stacking energy: -301.345
Base-Backbone interact. energy: -1.303
local terms energy: -327.805855
where:
bonds (distance) C4'-P energy: -68.647
bonds (distance) P-C4' energy: -56.582
flat angles C4'-P-C4' energy: -71.018
flat angles P-C4'-P energy: -44.488
tors. eta vs tors. theta energy: -87.071
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -1026.847640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.847640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.198501 (E_RNA)
where:
Base-Base interactions energy: -702.191
where: short stacking energy: -291.405
Base-Backbone interact. energy: -1.443
local terms energy: -323.564463
where:
bonds (distance) C4'-P energy: -65.707
bonds (distance) P-C4' energy: -61.926
flat angles C4'-P-C4' energy: -69.827
flat angles P-C4'-P energy: -42.418
tors. eta vs tors. theta energy: -83.686
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -899.402374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.402374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.972476 (E_RNA)
where:
Base-Base interactions energy: -601.886
where: short stacking energy: -263.613
Base-Backbone interact. energy: -1.634
local terms energy: -296.452309
where:
bonds (distance) C4'-P energy: -63.188
bonds (distance) P-C4' energy: -55.603
flat angles C4'-P-C4' energy: -65.771
flat angles P-C4'-P energy: -42.638
tors. eta vs tors. theta energy: -69.252
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -839.543383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.543383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.427818 (E_RNA)
where:
Base-Base interactions energy: -572.807
where: short stacking energy: -256.811
Base-Backbone interact. energy: -2.045
local terms energy: -266.628515
where:
bonds (distance) C4'-P energy: -51.613
bonds (distance) P-C4' energy: -59.428
flat angles C4'-P-C4' energy: -58.064
flat angles P-C4'-P energy: -32.094
tors. eta vs tors. theta energy: -65.429
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -816.471141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.471141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.453195 (E_RNA)
where:
Base-Base interactions energy: -540.852
where: short stacking energy: -240.196
Base-Backbone interact. energy: 1.491
local terms energy: -278.091651
where:
bonds (distance) C4'-P energy: -52.274
bonds (distance) P-C4' energy: -70.921
flat angles C4'-P-C4' energy: -63.331
flat angles P-C4'-P energy: -36.734
tors. eta vs tors. theta energy: -54.831
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -799.164016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.164016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.821775 (E_RNA)
where:
Base-Base interactions energy: -526.957
where: short stacking energy: -233.053
Base-Backbone interact. energy: -1.009
local terms energy: -271.855897
where:
bonds (distance) C4'-P energy: -65.123
bonds (distance) P-C4' energy: -58.422
flat angles C4'-P-C4' energy: -56.219
flat angles P-C4'-P energy: -39.518
tors. eta vs tors. theta energy: -52.575
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -768.184379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.184379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.826821 (E_RNA)
where:
Base-Base interactions energy: -523.967
where: short stacking energy: -230.758
Base-Backbone interact. energy: -0.708
local terms energy: -244.152346
where:
bonds (distance) C4'-P energy: -48.159
bonds (distance) P-C4' energy: -59.235
flat angles C4'-P-C4' energy: -49.180
flat angles P-C4'-P energy: -37.140
tors. eta vs tors. theta energy: -50.438
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -1209.955556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.955556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.411828 (E_RNA)
where:
Base-Base interactions energy: -840.805
where: short stacking energy: -347.023
Base-Backbone interact. energy: -1.373
local terms energy: -369.236035
where:
bonds (distance) C4'-P energy: -69.238
bonds (distance) P-C4' energy: -70.260
flat angles C4'-P-C4' energy: -80.534
flat angles P-C4'-P energy: -49.076
tors. eta vs tors. theta energy: -100.128
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -1188.047114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.047114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.253238 (E_RNA)
where:
Base-Base interactions energy: -825.329
where: short stacking energy: -321.580
Base-Backbone interact. energy: -2.319
local terms energy: -360.605244
where:
bonds (distance) C4'-P energy: -66.802
bonds (distance) P-C4' energy: -69.751
flat angles C4'-P-C4' energy: -75.055
flat angles P-C4'-P energy: -58.058
tors. eta vs tors. theta energy: -90.940
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -1149.702932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.702932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.058616 (E_RNA)
where:
Base-Base interactions energy: -818.113
where: short stacking energy: -347.177
Base-Backbone interact. energy: -0.055
local terms energy: -331.890624
where:
bonds (distance) C4'-P energy: -58.534
bonds (distance) P-C4' energy: -62.124
flat angles C4'-P-C4' energy: -73.030
flat angles P-C4'-P energy: -50.746
tors. eta vs tors. theta energy: -87.456
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -1058.775413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.775413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.659185 (E_RNA)
where:
Base-Base interactions energy: -724.634
where: short stacking energy: -325.485
Base-Backbone interact. energy: -1.025
local terms energy: -334.000673
where:
bonds (distance) C4'-P energy: -50.617
bonds (distance) P-C4' energy: -74.613
flat angles C4'-P-C4' energy: -63.614
flat angles P-C4'-P energy: -51.980
tors. eta vs tors. theta energy: -93.177
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -1053.637051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.637051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.030144 (E_RNA)
where:
Base-Base interactions energy: -742.527
where: short stacking energy: -304.031
Base-Backbone interact. energy: -0.294
local terms energy: -311.656851
where:
bonds (distance) C4'-P energy: -58.888
bonds (distance) P-C4' energy: -63.730
flat angles C4'-P-C4' energy: -65.920
flat angles P-C4'-P energy: -48.221
tors. eta vs tors. theta energy: -74.899
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -900.547493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.547493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.770189 (E_RNA)
where:
Base-Base interactions energy: -610.356
where: short stacking energy: -264.669
Base-Backbone interact. energy: 3.731
local terms energy: -294.145612
where:
bonds (distance) C4'-P energy: -61.540
bonds (distance) P-C4' energy: -50.295
flat angles C4'-P-C4' energy: -64.216
flat angles P-C4'-P energy: -46.118
tors. eta vs tors. theta energy: -71.978
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -814.222331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.222331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.977510 (E_RNA)
where:
Base-Base interactions energy: -524.820
where: short stacking energy: -231.455
Base-Backbone interact. energy: -1.950
local terms energy: -288.995327
where:
bonds (distance) C4'-P energy: -69.148
bonds (distance) P-C4' energy: -62.844
flat angles C4'-P-C4' energy: -62.525
flat angles P-C4'-P energy: -41.353
tors. eta vs tors. theta energy: -53.126
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -805.507208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.507208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.688088 (E_RNA)
where:
Base-Base interactions energy: -544.540
where: short stacking energy: -242.849
Base-Backbone interact. energy: -1.214
local terms energy: -260.934080
where:
bonds (distance) C4'-P energy: -61.722
bonds (distance) P-C4' energy: -50.909
flat angles C4'-P-C4' energy: -57.172
flat angles P-C4'-P energy: -35.793
tors. eta vs tors. theta energy: -55.337
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: 9, replica: 6
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -809.263432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.263432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.674895 (E_RNA)
where:
Base-Base interactions energy: -536.463
where: short stacking energy: -227.647
Base-Backbone interact. energy: -1.979
local terms energy: -271.233257
where:
bonds (distance) C4'-P energy: -57.091
bonds (distance) P-C4' energy: -55.468
flat angles C4'-P-C4' energy: -67.015
flat angles P-C4'-P energy: -38.381
tors. eta vs tors. theta energy: -53.277
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -781.276555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.276555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.294917 (E_RNA)
where:
Base-Base interactions energy: -518.916
where: short stacking energy: -224.816
Base-Backbone interact. energy: -1.138
local terms energy: -262.241594
where:
bonds (distance) C4'-P energy: -64.704
bonds (distance) P-C4' energy: -53.219
flat angles C4'-P-C4' energy: -57.957
flat angles P-C4'-P energy: -36.570
tors. eta vs tors. theta energy: -49.791
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: 1, replica: 2
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -1237.353230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.353230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.737892 (E_RNA)
where:
Base-Base interactions energy: -859.256
where: short stacking energy: -370.382
Base-Backbone interact. energy: -1.703
local terms energy: -377.779211
where:
bonds (distance) C4'-P energy: -64.981
bonds (distance) P-C4' energy: -72.257
flat angles C4'-P-C4' energy: -79.272
flat angles P-C4'-P energy: -57.140
tors. eta vs tors. theta energy: -104.128
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: 4
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -1185.875062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.875062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.433417 (E_RNA)
where:
Base-Base interactions energy: -836.239
where: short stacking energy: -348.802
Base-Backbone interact. energy: 0.190
local terms energy: -350.385143
where:
bonds (distance) C4'-P energy: -60.727
bonds (distance) P-C4' energy: -67.492
flat angles C4'-P-C4' energy: -72.664
flat angles P-C4'-P energy: -54.335
tors. eta vs tors. theta energy: -95.167
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -1142.945890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.945890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.795833 (E_RNA)
where:
Base-Base interactions energy: -824.760
where: short stacking energy: -353.984
Base-Backbone interact. energy: -0.789
local terms energy: -318.246539
where:
bonds (distance) C4'-P energy: -52.631
bonds (distance) P-C4' energy: -59.857
flat angles C4'-P-C4' energy: -69.173
flat angles P-C4'-P energy: -47.561
tors. eta vs tors. theta energy: -89.025
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -1095.332298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.332298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.061051 (E_RNA)
where:
Base-Base interactions energy: -747.187
where: short stacking energy: -337.286
Base-Backbone interact. energy: -0.335
local terms energy: -348.539396
where:
bonds (distance) C4'-P energy: -61.969
bonds (distance) P-C4' energy: -62.003
flat angles C4'-P-C4' energy: -75.532
flat angles P-C4'-P energy: -50.507
tors. eta vs tors. theta energy: -98.528
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -1034.905481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.905481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.349814 (E_RNA)
where:
Base-Base interactions energy: -736.418
where: short stacking energy: -291.744
Base-Backbone interact. energy: -1.430
local terms energy: -299.562815
where:
bonds (distance) C4'-P energy: -53.601
bonds (distance) P-C4' energy: -54.463
flat angles C4'-P-C4' energy: -65.539
flat angles P-C4'-P energy: -50.631
tors. eta vs tors. theta energy: -75.329
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -865.791213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.791213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.239848 (E_RNA)
where:
Base-Base interactions energy: -574.313
where: short stacking energy: -245.374
Base-Backbone interact. energy: -1.542
local terms energy: -290.385258
where:
bonds (distance) C4'-P energy: -66.513
bonds (distance) P-C4' energy: -55.782
flat angles C4'-P-C4' energy: -67.205
flat angles P-C4'-P energy: -46.514
tors. eta vs tors. theta energy: -54.371
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -894.816773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.816773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.576661 (E_RNA)
where:
Base-Base interactions energy: -613.831
where: short stacking energy: -261.408
Base-Backbone interact. energy: 0.722
local terms energy: -282.467608
where:
bonds (distance) C4'-P energy: -59.023
bonds (distance) P-C4' energy: -52.006
flat angles C4'-P-C4' energy: -65.909
flat angles P-C4'-P energy: -40.787
tors. eta vs tors. theta energy: -64.742
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -803.115360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.115360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.967397 (E_RNA)
where:
Base-Base interactions energy: -537.182
where: short stacking energy: -241.261
Base-Backbone interact. energy: -0.592
local terms energy: -266.192849
where:
bonds (distance) C4'-P energy: -54.054
bonds (distance) P-C4' energy: -39.718
flat angles C4'-P-C4' energy: -66.010
flat angles P-C4'-P energy: -41.258
tors. eta vs tors. theta energy: -65.154
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -788.874901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.874901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.486177 (E_RNA)
where:
Base-Base interactions energy: -547.990
where: short stacking energy: -248.371
Base-Backbone interact. energy: -2.421
local terms energy: -239.074519
where:
bonds (distance) C4'-P energy: -38.423
bonds (distance) P-C4' energy: -48.490
flat angles C4'-P-C4' energy: -60.244
flat angles P-C4'-P energy: -33.135
tors. eta vs tors. theta energy: -58.782
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -762.738234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.738234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.245795 (E_RNA)
where:
Base-Base interactions energy: -532.558
where: short stacking energy: -235.597
Base-Backbone interact. energy: 0.112
local terms energy: -230.799417
where:
bonds (distance) C4'-P energy: -45.216
bonds (distance) P-C4' energy: -44.851
flat angles C4'-P-C4' energy: -56.538
flat angles P-C4'-P energy: -27.510
tors. eta vs tors. theta energy: -56.684
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -1228.122662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.122662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.300131 (E_RNA)
where:
Base-Base interactions energy: -856.965
where: short stacking energy: -364.833
Base-Backbone interact. energy: 3.459
local terms energy: -374.794195
where:
bonds (distance) C4'-P energy: -74.679
bonds (distance) P-C4' energy: -69.211
flat angles C4'-P-C4' energy: -76.256
flat angles P-C4'-P energy: -53.655
tors. eta vs tors. theta energy: -100.993
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -1200.871313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.871313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.204213 (E_RNA)
where:
Base-Base interactions energy: -848.382
where: short stacking energy: -348.733
Base-Backbone interact. energy: -2.585
local terms energy: -350.237328
where:
bonds (distance) C4'-P energy: -64.532
bonds (distance) P-C4' energy: -65.256
flat angles C4'-P-C4' energy: -77.088
flat angles P-C4'-P energy: -46.820
tors. eta vs tors. theta energy: -96.541
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -1131.623845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.623845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.660073 (E_RNA)
where:
Base-Base interactions energy: -787.645
where: short stacking energy: -333.251
Base-Backbone interact. energy: -1.879
local terms energy: -343.136036
where:
bonds (distance) C4'-P energy: -62.617
bonds (distance) P-C4' energy: -66.793
flat angles C4'-P-C4' energy: -73.553
flat angles P-C4'-P energy: -51.415
tors. eta vs tors. theta energy: -88.758
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -1056.913550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.913550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.175413 (E_RNA)
where:
Base-Base interactions energy: -732.008
where: short stacking energy: -324.936
Base-Backbone interact. energy: -0.065
local terms energy: -325.102034
where:
bonds (distance) C4'-P energy: -43.688
bonds (distance) P-C4' energy: -58.542
flat angles C4'-P-C4' energy: -73.809
flat angles P-C4'-P energy: -56.820
tors. eta vs tors. theta energy: -92.244
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -1069.025576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.025576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.420098 (E_RNA)
where:
Base-Base interactions energy: -740.392
where: short stacking energy: -299.682
Base-Backbone interact. energy: -0.361
local terms energy: -329.373799
where:
bonds (distance) C4'-P energy: -60.688
bonds (distance) P-C4' energy: -73.573
flat angles C4'-P-C4' energy: -67.148
flat angles P-C4'-P energy: -49.649
tors. eta vs tors. theta energy: -78.315
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -875.881091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.881091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.146843 (E_RNA)
where:
Base-Base interactions energy: -576.393
where: short stacking energy: -255.206
Base-Backbone interact. energy: -1.998
local terms energy: -297.756454
where:
bonds (distance) C4'-P energy: -54.914
bonds (distance) P-C4' energy: -60.113
flat angles C4'-P-C4' energy: -63.495
flat angles P-C4'-P energy: -55.299
tors. eta vs tors. theta energy: -63.935
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -899.597464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.597464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.581705 (E_RNA)
where:
Base-Base interactions energy: -603.571
where: short stacking energy: -259.514
Base-Backbone interact. energy: 2.844
local terms energy: -299.853930
where:
bonds (distance) C4'-P energy: -59.624
bonds (distance) P-C4' energy: -64.887
flat angles C4'-P-C4' energy: -72.018
flat angles P-C4'-P energy: -48.530
tors. eta vs tors. theta energy: -54.794
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: 8, replica: 7
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -812.892115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.892115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.136969 (E_RNA)
where:
Base-Base interactions energy: -539.124
where: short stacking energy: -238.502
Base-Backbone interact. energy: -2.077
local terms energy: -272.936358
where:
bonds (distance) C4'-P energy: -47.099
bonds (distance) P-C4' energy: -59.249
flat angles C4'-P-C4' energy: -67.351
flat angles P-C4'-P energy: -37.071
tors. eta vs tors. theta energy: -62.166
Dist. restrs. and SS energy: 1.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -822.013294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.013294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.329395 (E_RNA)
where:
Base-Base interactions energy: -556.800
where: short stacking energy: -262.215
Base-Backbone interact. energy: -0.714
local terms energy: -265.815124
where:
bonds (distance) C4'-P energy: -52.432
bonds (distance) P-C4' energy: -65.001
flat angles C4'-P-C4' energy: -52.746
flat angles P-C4'-P energy: -27.920
tors. eta vs tors. theta energy: -67.716
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: 3
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -759.438839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.438839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.892258 (E_RNA)
where:
Base-Base interactions energy: -515.242
where: short stacking energy: -230.955
Base-Backbone interact. energy: -0.968
local terms energy: -245.682358
where:
bonds (distance) C4'-P energy: -53.752
bonds (distance) P-C4' energy: -58.466
flat angles C4'-P-C4' energy: -62.023
flat angles P-C4'-P energy: -29.922
tors. eta vs tors. theta energy: -41.519
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: 1, replica: 2
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -1222.752648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.752648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.508020 (E_RNA)
where:
Base-Base interactions energy: -863.959
where: short stacking energy: -354.068
Base-Backbone interact. energy: -1.420
local terms energy: -358.129536
where:
bonds (distance) C4'-P energy: -68.201
bonds (distance) P-C4' energy: -59.683
flat angles C4'-P-C4' energy: -71.738
flat angles P-C4'-P energy: -58.695
tors. eta vs tors. theta energy: -99.813
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -1189.738430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.738430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.069934 (E_RNA)
where:
Base-Base interactions energy: -839.006
where: short stacking energy: -332.722
Base-Backbone interact. energy: -2.335
local terms energy: -348.729353
where:
bonds (distance) C4'-P energy: -62.148
bonds (distance) P-C4' energy: -72.904
flat angles C4'-P-C4' energy: -73.779
flat angles P-C4'-P energy: -52.054
tors. eta vs tors. theta energy: -87.844
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -1114.825792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.825792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.935881 (E_RNA)
where:
Base-Base interactions energy: -785.968
where: short stacking energy: -324.406
Base-Backbone interact. energy: -0.165
local terms energy: -329.802406
where:
bonds (distance) C4'-P energy: -63.546
bonds (distance) P-C4' energy: -63.338
flat angles C4'-P-C4' energy: -69.314
flat angles P-C4'-P energy: -47.864
tors. eta vs tors. theta energy: -85.741
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: 10
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -1077.130966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.130966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.754945 (E_RNA)
where:
Base-Base interactions energy: -769.614
where: short stacking energy: -317.007
Base-Backbone interact. energy: -0.870
local terms energy: -307.271039
where:
bonds (distance) C4'-P energy: -56.517
bonds (distance) P-C4' energy: -65.235
flat angles C4'-P-C4' energy: -69.923
flat angles P-C4'-P energy: -35.389
tors. eta vs tors. theta energy: -80.208
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -1019.454797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.454797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.862132 (E_RNA)
where:
Base-Base interactions energy: -695.343
where: short stacking energy: -314.117
Base-Backbone interact. energy: -0.547
local terms energy: -324.590859
where:
bonds (distance) C4'-P energy: -53.194
bonds (distance) P-C4' energy: -66.313
flat angles C4'-P-C4' energy: -74.054
flat angles P-C4'-P energy: -41.851
tors. eta vs tors. theta energy: -89.178
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -924.255010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.255010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.232145 (E_RNA)
where:
Base-Base interactions energy: -629.289
where: short stacking energy: -262.777
Base-Backbone interact. energy: -0.719
local terms energy: -295.223668
where:
bonds (distance) C4'-P energy: -63.414
bonds (distance) P-C4' energy: -53.615
flat angles C4'-P-C4' energy: -73.015
flat angles P-C4'-P energy: -38.570
tors. eta vs tors. theta energy: -66.610
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -850.433989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.433989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.088171 (E_RNA)
where:
Base-Base interactions energy: -563.309
where: short stacking energy: -236.367
Base-Backbone interact. energy: -2.909
local terms energy: -284.932155
where:
bonds (distance) C4'-P energy: -55.589
bonds (distance) P-C4' energy: -67.308
flat angles C4'-P-C4' energy: -70.906
flat angles P-C4'-P energy: -33.291
tors. eta vs tors. theta energy: -57.839
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -807.457248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.457248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.057929 (E_RNA)
where:
Base-Base interactions energy: -548.597
where: short stacking energy: -242.253
Base-Backbone interact. energy: 2.384
local terms energy: -261.845071
where:
bonds (distance) C4'-P energy: -51.424
bonds (distance) P-C4' energy: -62.869
flat angles C4'-P-C4' energy: -49.862
flat angles P-C4'-P energy: -42.360
tors. eta vs tors. theta energy: -55.329
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -793.247256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.247256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.102139 (E_RNA)
where:
Base-Base interactions energy: -529.938
where: short stacking energy: -228.936
Base-Backbone interact. energy: 0.845
local terms energy: -265.008946
where:
bonds (distance) C4'-P energy: -57.502
bonds (distance) P-C4' energy: -59.267
flat angles C4'-P-C4' energy: -56.672
flat angles P-C4'-P energy: -38.498
tors. eta vs tors. theta energy: -53.069
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -778.771576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.771576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.444879 (E_RNA)
where:
Base-Base interactions energy: -509.488
where: short stacking energy: -213.749
Base-Backbone interact. energy: -0.633
local terms energy: -271.809291
where:
bonds (distance) C4'-P energy: -58.357
bonds (distance) P-C4' energy: -62.778
flat angles C4'-P-C4' energy: -50.208
flat angles P-C4'-P energy: -47.049
tors. eta vs tors. theta energy: -53.418
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.485 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -1216.297184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.297184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.605048 (E_RNA)
where:
Base-Base interactions energy: -852.813
where: short stacking energy: -362.926
Base-Backbone interact. energy: -1.900
local terms energy: -361.892223
where:
bonds (distance) C4'-P energy: -55.435
bonds (distance) P-C4' energy: -75.191
flat angles C4'-P-C4' energy: -75.730
flat angles P-C4'-P energy: -52.471
tors. eta vs tors. theta energy: -103.066
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -1184.668282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.668282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.032908 (E_RNA)
where:
Base-Base interactions energy: -828.243
where: short stacking energy: -337.808
Base-Backbone interact. energy: -1.876
local terms energy: -354.913929
where:
bonds (distance) C4'-P energy: -61.248
bonds (distance) P-C4' energy: -72.799
flat angles C4'-P-C4' energy: -72.732
flat angles P-C4'-P energy: -53.847
tors. eta vs tors. theta energy: -94.288
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -1128.483479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.483479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.941508 (E_RNA)
where:
Base-Base interactions energy: -783.905
where: short stacking energy: -317.250
Base-Backbone interact. energy: -1.582
local terms energy: -343.454483
where:
bonds (distance) C4'-P energy: -56.683
bonds (distance) P-C4' energy: -68.691
flat angles C4'-P-C4' energy: -78.038
flat angles P-C4'-P energy: -56.612
tors. eta vs tors. theta energy: -83.430
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -1099.023243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.023243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.864097 (E_RNA)
where:
Base-Base interactions energy: -763.853
where: short stacking energy: -329.266
Base-Backbone interact. energy: -1.077
local terms energy: -335.859333
where:
bonds (distance) C4'-P energy: -54.005
bonds (distance) P-C4' energy: -74.045
flat angles C4'-P-C4' energy: -66.389
flat angles P-C4'-P energy: -46.986
tors. eta vs tors. theta energy: -94.434
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -1035.605153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.605153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.300784 (E_RNA)
where:
Base-Base interactions energy: -702.441
where: short stacking energy: -320.800
Base-Backbone interact. energy: 0.254
local terms energy: -334.114316
where:
bonds (distance) C4'-P energy: -61.256
bonds (distance) P-C4' energy: -63.807
flat angles C4'-P-C4' energy: -67.360
flat angles P-C4'-P energy: -52.782
tors. eta vs tors. theta energy: -88.909
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -897.281759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.281759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.191460 (E_RNA)
where:
Base-Base interactions energy: -627.153
where: short stacking energy: -279.990
Base-Backbone interact. energy: -0.186
local terms energy: -270.852702
where:
bonds (distance) C4'-P energy: -50.233
bonds (distance) P-C4' energy: -50.629
flat angles C4'-P-C4' energy: -64.249
flat angles P-C4'-P energy: -41.155
tors. eta vs tors. theta energy: -64.586
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: 7, replica: 9
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -833.610878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.610878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.193113 (E_RNA)
where:
Base-Base interactions energy: -561.321
where: short stacking energy: -229.481
Base-Backbone interact. energy: 2.061
local terms energy: -274.933403
where:
bonds (distance) C4'-P energy: -45.247
bonds (distance) P-C4' energy: -62.491
flat angles C4'-P-C4' energy: -66.244
flat angles P-C4'-P energy: -45.936
tors. eta vs tors. theta energy: -55.016
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -832.033238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.033238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.339119 (E_RNA)
where:
Base-Base interactions energy: -569.486
where: short stacking energy: -256.162
Base-Backbone interact. energy: -0.385
local terms energy: -262.468862
where:
bonds (distance) C4'-P energy: -49.281
bonds (distance) P-C4' energy: -51.848
flat angles C4'-P-C4' energy: -60.385
flat angles P-C4'-P energy: -36.320
tors. eta vs tors. theta energy: -64.636
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -799.836373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.836373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.485762 (E_RNA)
where:
Base-Base interactions energy: -537.877
where: short stacking energy: -211.112
Base-Backbone interact. energy: -1.392
local terms energy: -263.048614
where:
bonds (distance) C4'-P energy: -50.493
bonds (distance) P-C4' energy: -74.572
flat angles C4'-P-C4' energy: -63.896
flat angles P-C4'-P energy: -27.021
tors. eta vs tors. theta energy: -47.066
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -793.025041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.025041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.504295 (E_RNA)
where:
Base-Base interactions energy: -518.542
where: short stacking energy: -234.722
Base-Backbone interact. energy: -0.301
local terms energy: -275.270568
where:
bonds (distance) C4'-P energy: -58.192
bonds (distance) P-C4' energy: -52.729
flat angles C4'-P-C4' energy: -71.223
flat angles P-C4'-P energy: -41.405
tors. eta vs tors. theta energy: -51.721
Dist. restrs. and SS energy: 0.479 (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: 4
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -1201.581845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.581845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.805515 (E_RNA)
where:
Base-Base interactions energy: -866.526
where: short stacking energy: -348.436
Base-Backbone interact. energy: -1.136
local terms energy: -334.143442
where:
bonds (distance) C4'-P energy: -71.424
bonds (distance) P-C4' energy: -59.715
flat angles C4'-P-C4' energy: -65.863
flat angles P-C4'-P energy: -41.819
tors. eta vs tors. theta energy: -95.322
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -1178.323484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.323484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.961353 (E_RNA)
where:
Base-Base interactions energy: -814.517
where: short stacking energy: -323.434
Base-Backbone interact. energy: -1.598
local terms energy: -362.845792
where:
bonds (distance) C4'-P energy: -77.166
bonds (distance) P-C4' energy: -67.656
flat angles C4'-P-C4' energy: -74.249
flat angles P-C4'-P energy: -47.421
tors. eta vs tors. theta energy: -96.353
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -1143.542335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.542335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.911838 (E_RNA)
where:
Base-Base interactions energy: -815.565
where: short stacking energy: -347.068
Base-Backbone interact. energy: -0.470
local terms energy: -327.876698
where:
bonds (distance) C4'-P energy: -61.928
bonds (distance) P-C4' energy: -58.729
flat angles C4'-P-C4' energy: -73.309
flat angles P-C4'-P energy: -44.372
tors. eta vs tors. theta energy: -89.540
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -1076.146268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.146268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.119789 (E_RNA)
where:
Base-Base interactions energy: -764.286
where: short stacking energy: -324.009
Base-Backbone interact. energy: -0.729
local terms energy: -313.036155
where:
bonds (distance) C4'-P energy: -54.016
bonds (distance) P-C4' energy: -61.902
flat angles C4'-P-C4' energy: -60.122
flat angles P-C4'-P energy: -51.763
tors. eta vs tors. theta energy: -85.234
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -1008.197315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.197315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.524399 (E_RNA)
where:
Base-Base interactions energy: -687.032
where: short stacking energy: -298.654
Base-Backbone interact. energy: -0.659
local terms energy: -320.832610
where:
bonds (distance) C4'-P energy: -62.625
bonds (distance) P-C4' energy: -59.790
flat angles C4'-P-C4' energy: -70.783
flat angles P-C4'-P energy: -50.995
tors. eta vs tors. theta energy: -76.641
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -912.251759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.251759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.402817 (E_RNA)
where:
Base-Base interactions energy: -626.472
where: short stacking energy: -270.757
Base-Backbone interact. energy: 0.479
local terms energy: -286.409811
where:
bonds (distance) C4'-P energy: -53.770
bonds (distance) P-C4' energy: -55.404
flat angles C4'-P-C4' energy: -70.265
flat angles P-C4'-P energy: -43.793
tors. eta vs tors. theta energy: -63.178
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -816.481735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.481735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.114314 (E_RNA)
where:
Base-Base interactions energy: -537.870
where: short stacking energy: -245.742
Base-Backbone interact. energy: -1.001
local terms energy: -278.243640
where:
bonds (distance) C4'-P energy: -54.007
bonds (distance) P-C4' energy: -63.611
flat angles C4'-P-C4' energy: -61.578
flat angles P-C4'-P energy: -41.361
tors. eta vs tors. theta energy: -57.686
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -806.646638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.646638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.568843 (E_RNA)
where:
Base-Base interactions energy: -537.489
where: short stacking energy: -234.864
Base-Backbone interact. energy: -0.073
local terms energy: -270.007009
where:
bonds (distance) C4'-P energy: -61.589
bonds (distance) P-C4' energy: -65.874
flat angles C4'-P-C4' energy: -59.021
flat angles P-C4'-P energy: -33.264
tors. eta vs tors. theta energy: -50.259
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -804.715526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.715526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.460403 (E_RNA)
where:
Base-Base interactions energy: -526.988
where: short stacking energy: -224.462
Base-Backbone interact. energy: -0.705
local terms energy: -282.026137
where:
bonds (distance) C4'-P energy: -55.746
bonds (distance) P-C4' energy: -63.907
flat angles C4'-P-C4' energy: -63.621
flat angles P-C4'-P energy: -46.837
tors. eta vs tors. theta energy: -51.915
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.259 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -754.335476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.335476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.036438 (E_RNA)
where:
Base-Base interactions energy: -492.686
where: short stacking energy: -205.037
Base-Backbone interact. energy: 0.698
local terms energy: -263.139394
where:
bonds (distance) C4'-P energy: -45.547
bonds (distance) P-C4' energy: -61.626
flat angles C4'-P-C4' energy: -61.506
flat angles P-C4'-P energy: -38.797
tors. eta vs tors. theta energy: -55.663
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -1198.838375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.838375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.162698 (E_RNA)
where:
Base-Base interactions energy: -839.293
where: short stacking energy: -345.557
Base-Backbone interact. energy: 0.309
local terms energy: -360.178637
where:
bonds (distance) C4'-P energy: -64.702
bonds (distance) P-C4' energy: -69.582
flat angles C4'-P-C4' energy: -80.128
flat angles P-C4'-P energy: -52.964
tors. eta vs tors. theta energy: -92.803
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -1188.405370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.405370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.777558 (E_RNA)
where:
Base-Base interactions energy: -833.736
where: short stacking energy: -335.610
Base-Backbone interact. energy: -1.964
local terms energy: -353.077236
where:
bonds (distance) C4'-P energy: -63.909
bonds (distance) P-C4' energy: -72.528
flat angles C4'-P-C4' energy: -76.978
flat angles P-C4'-P energy: -45.705
tors. eta vs tors. theta energy: -93.958
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -1140.572825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.572825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.132357 (E_RNA)
where:
Base-Base interactions energy: -774.568
where: short stacking energy: -334.246
Base-Backbone interact. energy: -0.076
local terms energy: -366.558914
where:
bonds (distance) C4'-P energy: -59.525
bonds (distance) P-C4' energy: -72.825
flat angles C4'-P-C4' energy: -76.270
flat angles P-C4'-P energy: -61.775
tors. eta vs tors. theta energy: -96.165
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -1109.765971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.765971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.241564 (E_RNA)
where:
Base-Base interactions energy: -767.723
where: short stacking energy: -307.872
Base-Backbone interact. energy: -1.091
local terms energy: -341.428372
where:
bonds (distance) C4'-P energy: -70.013
bonds (distance) P-C4' energy: -64.378
flat angles C4'-P-C4' energy: -73.232
flat angles P-C4'-P energy: -52.160
tors. eta vs tors. theta energy: -81.645
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -1020.567453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.567453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.050534 (E_RNA)
where:
Base-Base interactions energy: -707.004
where: short stacking energy: -288.821
Base-Backbone interact. energy: -0.998
local terms energy: -313.048891
where:
bonds (distance) C4'-P energy: -59.201
bonds (distance) P-C4' energy: -50.716
flat angles C4'-P-C4' energy: -70.978
flat angles P-C4'-P energy: -48.074
tors. eta vs tors. theta energy: -84.079
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -950.603370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.603370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.462838 (E_RNA)
where:
Base-Base interactions energy: -654.032
where: short stacking energy: -269.606
Base-Backbone interact. energy: -0.057
local terms energy: -297.373954
where:
bonds (distance) C4'-P energy: -45.742
bonds (distance) P-C4' energy: -66.570
flat angles C4'-P-C4' energy: -55.344
flat angles P-C4'-P energy: -53.457
tors. eta vs tors. theta energy: -76.260
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -849.483422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.483422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.436888 (E_RNA)
where:
Base-Base interactions energy: -545.087
where: short stacking energy: -242.454
Base-Backbone interact. energy: -2.421
local terms energy: -302.928815
where:
bonds (distance) C4'-P energy: -57.969
bonds (distance) P-C4' energy: -68.212
flat angles C4'-P-C4' energy: -68.903
flat angles P-C4'-P energy: -46.857
tors. eta vs tors. theta energy: -60.989
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -804.939951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.939951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.484480 (E_RNA)
where:
Base-Base interactions energy: -549.251
where: short stacking energy: -241.112
Base-Backbone interact. energy: -0.041
local terms energy: -256.192414
where:
bonds (distance) C4'-P energy: -54.935
bonds (distance) P-C4' energy: -50.392
flat angles C4'-P-C4' energy: -63.401
flat angles P-C4'-P energy: -33.915
tors. eta vs tors. theta energy: -53.550
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -815.149148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.149148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.762243 (E_RNA)
where:
Base-Base interactions energy: -530.507
where: short stacking energy: -225.855
Base-Backbone interact. energy: -1.307
local terms energy: -283.948655
where:
bonds (distance) C4'-P energy: -53.143
bonds (distance) P-C4' energy: -56.249
flat angles C4'-P-C4' energy: -63.299
flat angles P-C4'-P energy: -49.381
tors. eta vs tors. theta energy: -61.877
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -755.348778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.348778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.563729 (E_RNA)
where:
Base-Base interactions energy: -520.616
where: short stacking energy: -219.741
Base-Backbone interact. energy: -2.094
local terms energy: -232.854021
where:
bonds (distance) C4'-P energy: -54.015
bonds (distance) P-C4' energy: -51.014
flat angles C4'-P-C4' energy: -56.603
flat angles P-C4'-P energy: -19.950
tors. eta vs tors. theta energy: -51.273
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -1224.583875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.583875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.862482 (E_RNA)
where:
Base-Base interactions energy: -859.953
where: short stacking energy: -347.498
Base-Backbone interact. energy: -2.595
local terms energy: -362.315146
where:
bonds (distance) C4'-P energy: -71.121
bonds (distance) P-C4' energy: -73.041
flat angles C4'-P-C4' energy: -74.114
flat angles P-C4'-P energy: -50.647
tors. eta vs tors. theta energy: -93.392
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -1180.739128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.739128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.142940 (E_RNA)
where:
Base-Base interactions energy: -820.389
where: short stacking energy: -342.410
Base-Backbone interact. energy: -1.225
local terms energy: -359.528752
where:
bonds (distance) C4'-P energy: -67.709
bonds (distance) P-C4' energy: -64.753
flat angles C4'-P-C4' energy: -72.898
flat angles P-C4'-P energy: -55.994
tors. eta vs tors. theta energy: -98.174
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -1142.312479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.312479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.784352 (E_RNA)
where:
Base-Base interactions energy: -797.627
where: short stacking energy: -341.854
Base-Backbone interact. energy: -0.113
local terms energy: -346.091845
where:
bonds (distance) C4'-P energy: -60.536
bonds (distance) P-C4' energy: -66.845
flat angles C4'-P-C4' energy: -71.989
flat angles P-C4'-P energy: -47.697
tors. eta vs tors. theta energy: -99.026
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -1097.322941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.322941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.360059 (E_RNA)
where:
Base-Base interactions energy: -778.906
where: short stacking energy: -317.222
Base-Backbone interact. energy: 0.079
local terms energy: -319.533717
where:
bonds (distance) C4'-P energy: -57.537
bonds (distance) P-C4' energy: -52.770
flat angles C4'-P-C4' energy: -71.056
flat angles P-C4'-P energy: -57.004
tors. eta vs tors. theta energy: -81.166
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -1040.852733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.852733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.075359 (E_RNA)
where:
Base-Base interactions energy: -697.734
where: short stacking energy: -313.022
Base-Backbone interact. energy: -0.140
local terms energy: -343.202136
where:
bonds (distance) C4'-P energy: -62.497
bonds (distance) P-C4' energy: -63.694
flat angles C4'-P-C4' energy: -78.939
flat angles P-C4'-P energy: -47.045
tors. eta vs tors. theta energy: -91.027
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -947.198570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.198570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.436879 (E_RNA)
where:
Base-Base interactions energy: -630.526
where: short stacking energy: -275.641
Base-Backbone interact. energy: -1.561
local terms energy: -316.350005
where:
bonds (distance) C4'-P energy: -48.353
bonds (distance) P-C4' energy: -69.228
flat angles C4'-P-C4' energy: -72.060
flat angles P-C4'-P energy: -55.124
tors. eta vs tors. theta energy: -71.585
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -846.399310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.399310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.872351 (E_RNA)
where:
Base-Base interactions energy: -569.920
where: short stacking energy: -242.519
Base-Backbone interact. energy: -1.168
local terms energy: -275.784444
where:
bonds (distance) C4'-P energy: -56.816
bonds (distance) P-C4' energy: -52.893
flat angles C4'-P-C4' energy: -66.328
flat angles P-C4'-P energy: -47.712
tors. eta vs tors. theta energy: -52.035
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -823.549467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.549467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.902366 (E_RNA)
where:
Base-Base interactions energy: -549.620
where: short stacking energy: -238.917
Base-Backbone interact. energy: 3.181
local terms energy: -277.462681
where:
bonds (distance) C4'-P energy: -51.081
bonds (distance) P-C4' energy: -61.146
flat angles C4'-P-C4' energy: -58.575
flat angles P-C4'-P energy: -52.775
tors. eta vs tors. theta energy: -53.886
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -782.466462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.466462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.031719 (E_RNA)
where:
Base-Base interactions energy: -517.819
where: short stacking energy: -220.458
Base-Backbone interact. energy: -0.285
local terms energy: -264.927594
where:
bonds (distance) C4'-P energy: -55.298
bonds (distance) P-C4' energy: -47.135
flat angles C4'-P-C4' energy: -65.578
flat angles P-C4'-P energy: -48.997
tors. eta vs tors. theta energy: -47.920
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -758.012967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.012967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.996077 (E_RNA)
where:
Base-Base interactions energy: -516.706
where: short stacking energy: -209.902
Base-Backbone interact. energy: -1.130
local terms energy: -241.548663
where:
bonds (distance) C4'-P energy: -36.085
bonds (distance) P-C4' energy: -48.965
flat angles C4'-P-C4' energy: -71.537
flat angles P-C4'-P energy: -36.770
tors. eta vs tors. theta energy: -48.192
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -1217.121526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.121526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.516882 (E_RNA)
where:
Base-Base interactions energy: -853.698
where: short stacking energy: -344.530
Base-Backbone interact. energy: -1.848
local terms energy: -361.970294
where:
bonds (distance) C4'-P energy: -65.844
bonds (distance) P-C4' energy: -65.699
flat angles C4'-P-C4' energy: -79.700
flat angles P-C4'-P energy: -59.187
tors. eta vs tors. theta energy: -91.539
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: 2
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -1179.254450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.254450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.769559 (E_RNA)
where:
Base-Base interactions energy: -831.388
where: short stacking energy: -347.862
Base-Backbone interact. energy: -1.849
local terms energy: -346.992393
where:
bonds (distance) C4'-P energy: -59.888
bonds (distance) P-C4' energy: -68.249
flat angles C4'-P-C4' energy: -73.668
flat angles P-C4'-P energy: -50.192
tors. eta vs tors. theta energy: -94.995
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -1141.357739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.357739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.445022 (E_RNA)
where:
Base-Base interactions energy: -779.575
where: short stacking energy: -311.586
Base-Backbone interact. energy: -0.733
local terms energy: -361.510843
where:
bonds (distance) C4'-P energy: -70.602
bonds (distance) P-C4' energy: -66.281
flat angles C4'-P-C4' energy: -71.191
flat angles P-C4'-P energy: -60.531
tors. eta vs tors. theta energy: -92.906
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -1111.243940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.243940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.064612 (E_RNA)
where:
Base-Base interactions energy: -795.531
where: short stacking energy: -311.108
Base-Backbone interact. energy: -1.830
local terms energy: -314.702799
where:
bonds (distance) C4'-P energy: -46.919
bonds (distance) P-C4' energy: -62.480
flat angles C4'-P-C4' energy: -63.903
flat angles P-C4'-P energy: -59.819
tors. eta vs tors. theta energy: -81.581
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -1025.246125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.246125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.910376 (E_RNA)
where:
Base-Base interactions energy: -706.849
where: short stacking energy: -297.961
Base-Backbone interact. energy: -3.805
local terms energy: -315.256389
where:
bonds (distance) C4'-P energy: -53.639
bonds (distance) P-C4' energy: -57.349
flat angles C4'-P-C4' energy: -69.148
flat angles P-C4'-P energy: -47.194
tors. eta vs tors. theta energy: -87.926
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -911.882520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.882520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.576114 (E_RNA)
where:
Base-Base interactions energy: -617.933
where: short stacking energy: -259.837
Base-Backbone interact. energy: 3.327
local terms energy: -297.970388
where:
bonds (distance) C4'-P energy: -63.608
bonds (distance) P-C4' energy: -56.661
flat angles C4'-P-C4' energy: -58.094
flat angles P-C4'-P energy: -47.040
tors. eta vs tors. theta energy: -72.567
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -836.521704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.521704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.636932 (E_RNA)
where:
Base-Base interactions energy: -552.273
where: short stacking energy: -234.353
Base-Backbone interact. energy: -1.241
local terms energy: -283.123279
where:
bonds (distance) C4'-P energy: -62.227
bonds (distance) P-C4' energy: -60.065
flat angles C4'-P-C4' energy: -63.277
flat angles P-C4'-P energy: -44.898
tors. eta vs tors. theta energy: -52.656
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -807.639401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.639401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.947991 (E_RNA)
where:
Base-Base interactions energy: -563.138
where: short stacking energy: -253.442
Base-Backbone interact. energy: -1.622
local terms energy: -243.188334
where:
bonds (distance) C4'-P energy: -56.823
bonds (distance) P-C4' energy: -47.978
flat angles C4'-P-C4' energy: -38.710
flat angles P-C4'-P energy: -39.453
tors. eta vs tors. theta energy: -60.225
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -795.200583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.200583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.381593 (E_RNA)
where:
Base-Base interactions energy: -520.835
where: short stacking energy: -221.644
Base-Backbone interact. energy: -1.888
local terms energy: -274.658574
where:
bonds (distance) C4'-P energy: -47.883
bonds (distance) P-C4' energy: -71.880
flat angles C4'-P-C4' energy: -62.252
flat angles P-C4'-P energy: -38.496
tors. eta vs tors. theta energy: -54.148
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: 10, replica: 7
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -782.006966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.006966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.508734 (E_RNA)
where:
Base-Base interactions energy: -528.589
where: short stacking energy: -228.867
Base-Backbone interact. energy: -1.015
local terms energy: -253.905162
where:
bonds (distance) C4'-P energy: -53.101
bonds (distance) P-C4' energy: -55.705
flat angles C4'-P-C4' energy: -52.706
flat angles P-C4'-P energy: -40.046
tors. eta vs tors. theta energy: -52.347
Dist. restrs. and SS energy: 1.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -1212.967626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.967626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.141324 (E_RNA)
where:
Base-Base interactions energy: -852.988
where: short stacking energy: -346.072
Base-Backbone interact. energy: -0.721
local terms energy: -359.432187
where:
bonds (distance) C4'-P energy: -65.836
bonds (distance) P-C4' energy: -74.552
flat angles C4'-P-C4' energy: -66.687
flat angles P-C4'-P energy: -53.849
tors. eta vs tors. theta energy: -98.509
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -1194.343242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.343242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.871674 (E_RNA)
where:
Base-Base interactions energy: -840.737
where: short stacking energy: -359.705
Base-Backbone interact. energy: -1.092
local terms energy: -353.042037
where:
bonds (distance) C4'-P energy: -60.113
bonds (distance) P-C4' energy: -71.504
flat angles C4'-P-C4' energy: -71.445
flat angles P-C4'-P energy: -56.913
tors. eta vs tors. theta energy: -93.068
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -1129.411059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.411059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.791805 (E_RNA)
where:
Base-Base interactions energy: -791.384
where: short stacking energy: -323.186
Base-Backbone interact. energy: -1.201
local terms energy: -337.206691
where:
bonds (distance) C4'-P energy: -63.511
bonds (distance) P-C4' energy: -64.584
flat angles C4'-P-C4' energy: -74.316
flat angles P-C4'-P energy: -46.773
tors. eta vs tors. theta energy: -88.023
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -1141.826014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.826014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.312138 (E_RNA)
where:
Base-Base interactions energy: -798.888
where: short stacking energy: -324.691
Base-Backbone interact. energy: -1.350
local terms energy: -342.074118
where:
bonds (distance) C4'-P energy: -62.596
bonds (distance) P-C4' energy: -66.834
flat angles C4'-P-C4' energy: -68.646
flat angles P-C4'-P energy: -50.452
tors. eta vs tors. theta energy: -93.546
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -1036.917126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.917126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.207649 (E_RNA)
where:
Base-Base interactions energy: -716.182
where: short stacking energy: -307.161
Base-Backbone interact. energy: -2.082
local terms energy: -318.943616
where:
bonds (distance) C4'-P energy: -63.256
bonds (distance) P-C4' energy: -59.548
flat angles C4'-P-C4' energy: -69.822
flat angles P-C4'-P energy: -47.959
tors. eta vs tors. theta energy: -78.358
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -912.557918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.557918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.216512 (E_RNA)
where:
Base-Base interactions energy: -612.092
where: short stacking energy: -263.824
Base-Backbone interact. energy: -0.723
local terms energy: -301.035218
where:
bonds (distance) C4'-P energy: -63.042
bonds (distance) P-C4' energy: -63.103
flat angles C4'-P-C4' energy: -63.838
flat angles P-C4'-P energy: -44.065
tors. eta vs tors. theta energy: -66.987
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -824.959212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.959212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.346896 (E_RNA)
where:
Base-Base interactions energy: -534.496
where: short stacking energy: -220.278
Base-Backbone interact. energy: -0.154
local terms energy: -290.697201
where:
bonds (distance) C4'-P energy: -61.155
bonds (distance) P-C4' energy: -65.774
flat angles C4'-P-C4' energy: -64.545
flat angles P-C4'-P energy: -46.462
tors. eta vs tors. theta energy: -52.760
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -804.053655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.053655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.854019 (E_RNA)
where:
Base-Base interactions energy: -541.106
where: short stacking energy: -242.726
Base-Backbone interact. energy: 2.719
local terms energy: -266.466710
where:
bonds (distance) C4'-P energy: -62.944
bonds (distance) P-C4' energy: -56.899
flat angles C4'-P-C4' energy: -61.015
flat angles P-C4'-P energy: -33.758
tors. eta vs tors. theta energy: -51.851
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: 9, replica: 3
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -773.324538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.324538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.804593 (E_RNA)
where:
Base-Base interactions energy: -505.086
where: short stacking energy: -216.817
Base-Backbone interact. energy: -1.917
local terms energy: -266.802124
where:
bonds (distance) C4'-P energy: -56.518
bonds (distance) P-C4' energy: -66.346
flat angles C4'-P-C4' energy: -48.924
flat angles P-C4'-P energy: -40.959
tors. eta vs tors. theta energy: -54.056
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -769.073079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.073079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.025224 (E_RNA)
where:
Base-Base interactions energy: -518.148
where: short stacking energy: -223.439
Base-Backbone interact. energy: -0.500
local terms energy: -251.377378
where:
bonds (distance) C4'-P energy: -51.999
bonds (distance) P-C4' energy: -65.933
flat angles C4'-P-C4' energy: -47.209
flat angles P-C4'-P energy: -43.289
tors. eta vs tors. theta energy: -42.948
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -1201.376812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.376812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.802769 (E_RNA)
where:
Base-Base interactions energy: -831.476
where: short stacking energy: -347.074
Base-Backbone interact. energy: -1.717
local terms energy: -369.077485
where:
bonds (distance) C4'-P energy: -62.906
bonds (distance) P-C4' energy: -70.100
flat angles C4'-P-C4' energy: -81.567
flat angles P-C4'-P energy: -55.906
tors. eta vs tors. theta energy: -98.599
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -1201.543042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.543042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.662535 (E_RNA)
where:
Base-Base interactions energy: -849.807
where: short stacking energy: -333.182
Base-Backbone interact. energy: 0.833
local terms energy: -352.688140
where:
bonds (distance) C4'-P energy: -61.577
bonds (distance) P-C4' energy: -65.845
flat angles C4'-P-C4' energy: -78.719
flat angles P-C4'-P energy: -58.051
tors. eta vs tors. theta energy: -88.496
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -1158.199132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.199132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.454636 (E_RNA)
where:
Base-Base interactions energy: -800.539
where: short stacking energy: -333.860
Base-Backbone interact. energy: -0.923
local terms energy: -356.991810
where:
bonds (distance) C4'-P energy: -66.968
bonds (distance) P-C4' energy: -69.856
flat angles C4'-P-C4' energy: -71.018
flat angles P-C4'-P energy: -48.289
tors. eta vs tors. theta energy: -100.861
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -1104.715394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.715394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.945917 (E_RNA)
where:
Base-Base interactions energy: -780.021
where: short stacking energy: -296.088
Base-Backbone interact. energy: -2.721
local terms energy: -322.203919
where:
bonds (distance) C4'-P energy: -64.530
bonds (distance) P-C4' energy: -68.397
flat angles C4'-P-C4' energy: -66.159
flat angles P-C4'-P energy: -47.277
tors. eta vs tors. theta energy: -75.842
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -1011.503970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.503970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.898163 (E_RNA)
where:
Base-Base interactions energy: -719.922
where: short stacking energy: -308.796
Base-Backbone interact. energy: 3.140
local terms energy: -295.116834
where:
bonds (distance) C4'-P energy: -44.302
bonds (distance) P-C4' energy: -70.054
flat angles C4'-P-C4' energy: -62.110
flat angles P-C4'-P energy: -39.603
tors. eta vs tors. theta energy: -79.048
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -944.639126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.639126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.431337 (E_RNA)
where:
Base-Base interactions energy: -639.822
where: short stacking energy: -287.771
Base-Backbone interact. energy: 0.251
local terms energy: -305.860722
where:
bonds (distance) C4'-P energy: -56.174
bonds (distance) P-C4' energy: -61.491
flat angles C4'-P-C4' energy: -69.489
flat angles P-C4'-P energy: -41.712
tors. eta vs tors. theta energy: -76.995
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: 7, replica: 9
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -834.454496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.454496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.966504 (E_RNA)
where:
Base-Base interactions energy: -554.611
where: short stacking energy: -241.241
Base-Backbone interact. energy: -0.952
local terms energy: -279.404026
where:
bonds (distance) C4'-P energy: -48.843
bonds (distance) P-C4' energy: -63.323
flat angles C4'-P-C4' energy: -56.700
flat angles P-C4'-P energy: -55.637
tors. eta vs tors. theta energy: -54.901
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -815.203449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.203449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.701781 (E_RNA)
where:
Base-Base interactions energy: -542.186
where: short stacking energy: -237.420
Base-Backbone interact. energy: -0.298
local terms energy: -273.217001
where:
bonds (distance) C4'-P energy: -63.628
bonds (distance) P-C4' energy: -66.140
flat angles C4'-P-C4' energy: -58.126
flat angles P-C4'-P energy: -30.823
tors. eta vs tors. theta energy: -54.500
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -781.627664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.627664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.083308 (E_RNA)
where:
Base-Base interactions energy: -524.826
where: short stacking energy: -225.264
Base-Backbone interact. energy: -0.132
local terms energy: -257.126054
where:
bonds (distance) C4'-P energy: -56.037
bonds (distance) P-C4' energy: -58.233
flat angles C4'-P-C4' energy: -62.992
flat angles P-C4'-P energy: -35.168
tors. eta vs tors. theta energy: -44.696
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -759.123683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.123683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.635826 (E_RNA)
where:
Base-Base interactions energy: -510.427
where: short stacking energy: -207.752
Base-Backbone interact. energy: 2.555
local terms energy: -251.866142
where:
bonds (distance) C4'-P energy: -55.405
bonds (distance) P-C4' energy: -64.005
flat angles C4'-P-C4' energy: -42.297
flat angles P-C4'-P energy: -46.671
tors. eta vs tors. theta energy: -43.487
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -1179.370399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.370399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.098958 (E_RNA)
where:
Base-Base interactions energy: -817.662
where: short stacking energy: -312.676
Base-Backbone interact. energy: -1.868
local terms energy: -360.568674
where:
bonds (distance) C4'-P energy: -72.774
bonds (distance) P-C4' energy: -74.229
flat angles C4'-P-C4' energy: -75.495
flat angles P-C4'-P energy: -45.414
tors. eta vs tors. theta energy: -92.657
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -1182.442303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.442303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.611457 (E_RNA)
where:
Base-Base interactions energy: -844.266
where: short stacking energy: -325.166
Base-Backbone interact. energy: -2.373
local terms energy: -335.972402
where:
bonds (distance) C4'-P energy: -63.375
bonds (distance) P-C4' energy: -61.478
flat angles C4'-P-C4' energy: -73.323
flat angles P-C4'-P energy: -51.786
tors. eta vs tors. theta energy: -86.010
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -1147.793663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.793663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.926245 (E_RNA)
where:
Base-Base interactions energy: -802.316
where: short stacking energy: -334.295
Base-Backbone interact. energy: -1.946
local terms energy: -343.664092
where:
bonds (distance) C4'-P energy: -64.668
bonds (distance) P-C4' energy: -64.420
flat angles C4'-P-C4' energy: -71.003
flat angles P-C4'-P energy: -50.384
tors. eta vs tors. theta energy: -93.190
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -1003.738173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.738173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.826258 (E_RNA)
where:
Base-Base interactions energy: -680.163
where: short stacking energy: -303.119
Base-Backbone interact. energy: 2.771
local terms energy: -327.434653
where:
bonds (distance) C4'-P energy: -66.877
bonds (distance) P-C4' energy: -64.617
flat angles C4'-P-C4' energy: -66.621
flat angles P-C4'-P energy: -46.551
tors. eta vs tors. theta energy: -82.768
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -1027.034489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.034489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.412691 (E_RNA)
where:
Base-Base interactions energy: -708.987
where: short stacking energy: -295.135
Base-Backbone interact. energy: -1.480
local terms energy: -317.945120
where:
bonds (distance) C4'-P energy: -61.598
bonds (distance) P-C4' energy: -57.693
flat angles C4'-P-C4' energy: -72.355
flat angles P-C4'-P energy: -46.609
tors. eta vs tors. theta energy: -79.690
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: 6, replica: 8
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -923.464149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.464149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.932439 (E_RNA)
where:
Base-Base interactions energy: -633.451
where: short stacking energy: -278.491
Base-Backbone interact. energy: 1.213
local terms energy: -291.693576
where:
bonds (distance) C4'-P energy: -48.658
bonds (distance) P-C4' energy: -65.557
flat angles C4'-P-C4' energy: -55.767
flat angles P-C4'-P energy: -41.926
tors. eta vs tors. theta energy: -79.787
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -853.263713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.263713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.208935 (E_RNA)
where:
Base-Base interactions energy: -566.849
where: short stacking energy: -262.002
Base-Backbone interact. energy: -0.810
local terms energy: -286.550514
where:
bonds (distance) C4'-P energy: -57.489
bonds (distance) P-C4' energy: -52.880
flat angles C4'-P-C4' energy: -59.602
flat angles P-C4'-P energy: -51.297
tors. eta vs tors. theta energy: -65.282
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -810.090919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.090919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.758278 (E_RNA)
where:
Base-Base interactions energy: -555.694
where: short stacking energy: -247.319
Base-Backbone interact. energy: -1.651
local terms energy: -254.413551
where:
bonds (distance) C4'-P energy: -46.956
bonds (distance) P-C4' energy: -45.522
flat angles C4'-P-C4' energy: -64.999
flat angles P-C4'-P energy: -46.570
tors. eta vs tors. theta energy: -50.366
Dist. restrs. and SS energy: 1.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -754.794403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.794403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.209297 (E_RNA)
where:
Base-Base interactions energy: -489.162
where: short stacking energy: -212.037
Base-Backbone interact. energy: -2.063
local terms energy: -269.041762
where:
bonds (distance) C4'-P energy: -61.964
bonds (distance) P-C4' energy: -69.041
flat angles C4'-P-C4' energy: -64.835
flat angles P-C4'-P energy: -34.672
tors. eta vs tors. theta energy: -38.530
Dist. restrs. and SS energy: 3.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.057 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -763.204079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.204079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.593865 (E_RNA)
where:
Base-Base interactions energy: -525.480
where: short stacking energy: -206.611
Base-Backbone interact. energy: -0.691
local terms energy: -238.423124
where:
bonds (distance) C4'-P energy: -48.755
bonds (distance) P-C4' energy: -49.839
flat angles C4'-P-C4' energy: -66.432
flat angles P-C4'-P energy: -30.991
tors. eta vs tors. theta energy: -42.406
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: 1, replica: 4
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -1214.453734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.453734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.867470 (E_RNA)
where:
Base-Base interactions energy: -853.295
where: short stacking energy: -351.447
Base-Backbone interact. energy: -1.002
local terms energy: -360.760448
where:
bonds (distance) C4'-P energy: -62.330
bonds (distance) P-C4' energy: -66.337
flat angles C4'-P-C4' energy: -80.352
flat angles P-C4'-P energy: -57.448
tors. eta vs tors. theta energy: -94.294
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -1175.211600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.211600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.468771 (E_RNA)
where:
Base-Base interactions energy: -814.829
where: short stacking energy: -327.224
Base-Backbone interact. energy: -2.472
local terms energy: -358.168240
where:
bonds (distance) C4'-P energy: -76.907
bonds (distance) P-C4' energy: -66.237
flat angles C4'-P-C4' energy: -72.886
flat angles P-C4'-P energy: -56.756
tors. eta vs tors. theta energy: -85.383
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -1189.302772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.302772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.511653 (E_RNA)
where:
Base-Base interactions energy: -842.945
where: short stacking energy: -339.793
Base-Backbone interact. energy: -1.377
local terms energy: -345.189369
where:
bonds (distance) C4'-P energy: -52.371
bonds (distance) P-C4' energy: -66.854
flat angles C4'-P-C4' energy: -73.879
flat angles P-C4'-P energy: -56.351
tors. eta vs tors. theta energy: -95.735
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -1003.755220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.755220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.295089 (E_RNA)
where:
Base-Base interactions energy: -674.826
where: short stacking energy: -306.473
Base-Backbone interact. energy: -0.010
local terms energy: -329.458971
where:
bonds (distance) C4'-P energy: -60.843
bonds (distance) P-C4' energy: -66.921
flat angles C4'-P-C4' energy: -78.405
flat angles P-C4'-P energy: -39.002
tors. eta vs tors. theta energy: -84.289
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -1033.984098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.984098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.679773 (E_RNA)
where:
Base-Base interactions energy: -723.689
where: short stacking energy: -311.887
Base-Backbone interact. energy: 1.371
local terms energy: -312.361414
where:
bonds (distance) C4'-P energy: -66.741
bonds (distance) P-C4' energy: -68.358
flat angles C4'-P-C4' energy: -62.939
flat angles P-C4'-P energy: -40.481
tors. eta vs tors. theta energy: -73.841
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -951.011097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.011097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.758569 (E_RNA)
where:
Base-Base interactions energy: -637.929
where: short stacking energy: -292.363
Base-Backbone interact. energy: -1.138
local terms energy: -312.691317
where:
bonds (distance) C4'-P energy: -64.061
bonds (distance) P-C4' energy: -51.526
flat angles C4'-P-C4' energy: -66.616
flat angles P-C4'-P energy: -47.127
tors. eta vs tors. theta energy: -83.361
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -842.238832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.238832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.759429 (E_RNA)
where:
Base-Base interactions energy: -558.935
where: short stacking energy: -253.622
Base-Backbone interact. energy: -0.861
local terms energy: -282.963653
where:
bonds (distance) C4'-P energy: -47.236
bonds (distance) P-C4' energy: -55.380
flat angles C4'-P-C4' energy: -63.830
flat angles P-C4'-P energy: -46.449
tors. eta vs tors. theta energy: -70.068
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -801.981783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.981783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.002896 (E_RNA)
where:
Base-Base interactions energy: -540.260
where: short stacking energy: -236.827
Base-Backbone interact. energy: 0.206
local terms energy: -262.948728
where:
bonds (distance) C4'-P energy: -48.457
bonds (distance) P-C4' energy: -48.642
flat angles C4'-P-C4' energy: -63.940
flat angles P-C4'-P energy: -41.678
tors. eta vs tors. theta energy: -60.232
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -771.553092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.553092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.221987 (E_RNA)
where:
Base-Base interactions energy: -524.920
where: short stacking energy: -229.823
Base-Backbone interact. energy: 4.387
local terms energy: -251.688742
where:
bonds (distance) C4'-P energy: -48.461
bonds (distance) P-C4' energy: -47.326
flat angles C4'-P-C4' energy: -61.232
flat angles P-C4'-P energy: -43.595
tors. eta vs tors. theta energy: -51.075
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -765.091086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.091086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.929596 (E_RNA)
where:
Base-Base interactions energy: -525.297
where: short stacking energy: -221.180
Base-Backbone interact. energy: -1.019
local terms energy: -239.613495
where:
bonds (distance) C4'-P energy: -48.070
bonds (distance) P-C4' energy: -49.853
flat angles C4'-P-C4' energy: -53.591
flat angles P-C4'-P energy: -39.817
tors. eta vs tors. theta energy: -48.283
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -1208.561311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.561311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.900613 (E_RNA)
where:
Base-Base interactions energy: -851.819
where: short stacking energy: -335.575
Base-Backbone interact. energy: -0.496
local terms energy: -356.811128
where:
bonds (distance) C4'-P energy: -64.973
bonds (distance) P-C4' energy: -70.017
flat angles C4'-P-C4' energy: -73.639
flat angles P-C4'-P energy: -53.928
tors. eta vs tors. theta energy: -94.253
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -1197.973950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.973950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.309675 (E_RNA)
where:
Base-Base interactions energy: -849.747
where: short stacking energy: -345.435
Base-Backbone interact. energy: -1.767
local terms energy: -346.796181
where:
bonds (distance) C4'-P energy: -71.615
bonds (distance) P-C4' energy: -63.718
flat angles C4'-P-C4' energy: -70.710
flat angles P-C4'-P energy: -48.976
tors. eta vs tors. theta energy: -91.778
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -1126.049791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.049791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.258113 (E_RNA)
where:
Base-Base interactions energy: -781.111
where: short stacking energy: -310.514
Base-Backbone interact. energy: 1.162
local terms energy: -346.308960
where:
bonds (distance) C4'-P energy: -64.096
bonds (distance) P-C4' energy: -67.900
flat angles C4'-P-C4' energy: -75.014
flat angles P-C4'-P energy: -52.151
tors. eta vs tors. theta energy: -87.147
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -1044.169918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.169918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.411670 (E_RNA)
where:
Base-Base interactions energy: -731.206
where: short stacking energy: -295.749
Base-Backbone interact. energy: -1.383
local terms energy: -312.321119
where:
bonds (distance) C4'-P energy: -61.633
bonds (distance) P-C4' energy: -59.398
flat angles C4'-P-C4' energy: -73.552
flat angles P-C4'-P energy: -40.201
tors. eta vs tors. theta energy: -77.537
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -994.069799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.069799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.676611 (E_RNA)
where:
Base-Base interactions energy: -694.233
where: short stacking energy: -295.766
Base-Backbone interact. energy: 1.008
local terms energy: -301.451650
where:
bonds (distance) C4'-P energy: -40.880
bonds (distance) P-C4' energy: -63.022
flat angles C4'-P-C4' energy: -67.368
flat angles P-C4'-P energy: -49.229
tors. eta vs tors. theta energy: -80.953
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -959.020698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.020698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.496259 (E_RNA)
where:
Base-Base interactions energy: -663.113
where: short stacking energy: -278.381
Base-Backbone interact. energy: -0.691
local terms energy: -295.692616
where:
bonds (distance) C4'-P energy: -41.958
bonds (distance) P-C4' energy: -52.844
flat angles C4'-P-C4' energy: -73.729
flat angles P-C4'-P energy: -49.192
tors. eta vs tors. theta energy: -77.969
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -840.205826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.205826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.574509 (E_RNA)
where:
Base-Base interactions energy: -553.167
where: short stacking energy: -223.443
Base-Backbone interact. energy: -0.886
local terms energy: -286.521705
where:
bonds (distance) C4'-P energy: -57.162
bonds (distance) P-C4' energy: -56.221
flat angles C4'-P-C4' energy: -68.127
flat angles P-C4'-P energy: -46.246
tors. eta vs tors. theta energy: -58.766
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -817.637160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.637160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.374165 (E_RNA)
where:
Base-Base interactions energy: -539.929
where: short stacking energy: -245.492
Base-Backbone interact. energy: 2.729
local terms energy: -281.174205
where:
bonds (distance) C4'-P energy: -59.679
bonds (distance) P-C4' energy: -53.974
flat angles C4'-P-C4' energy: -66.181
flat angles P-C4'-P energy: -40.262
tors. eta vs tors. theta energy: -61.078
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -798.105718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.105718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.719485 (E_RNA)
where:
Base-Base interactions energy: -527.016
where: short stacking energy: -247.496
Base-Backbone interact. energy: -1.508
local terms energy: -270.195586
where:
bonds (distance) C4'-P energy: -42.393
bonds (distance) P-C4' energy: -58.480
flat angles C4'-P-C4' energy: -61.166
flat angles P-C4'-P energy: -41.925
tors. eta vs tors. theta energy: -66.232
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -779.133249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.133249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.860873 (E_RNA)
where:
Base-Base interactions energy: -525.506
where: short stacking energy: -229.443
Base-Backbone interact. energy: -1.101
local terms energy: -253.253700
where:
bonds (distance) C4'-P energy: -54.036
bonds (distance) P-C4' energy: -47.373
flat angles C4'-P-C4' energy: -58.849
flat angles P-C4'-P energy: -37.975
tors. eta vs tors. theta energy: -55.020
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: 1, replica: 5
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -1230.850000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.850000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.003408 (E_RNA)
where:
Base-Base interactions energy: -873.351
where: short stacking energy: -358.010
Base-Backbone interact. energy: -1.162
local terms energy: -356.490548
where:
bonds (distance) C4'-P energy: -60.433
bonds (distance) P-C4' energy: -65.931
flat angles C4'-P-C4' energy: -81.248
flat angles P-C4'-P energy: -56.765
tors. eta vs tors. theta energy: -92.113
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -1179.164290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.164290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.819872 (E_RNA)
where:
Base-Base interactions energy: -841.185
where: short stacking energy: -319.694
Base-Backbone interact. energy: -0.672
local terms energy: -337.962186
where:
bonds (distance) C4'-P energy: -68.297
bonds (distance) P-C4' energy: -61.911
flat angles C4'-P-C4' energy: -62.951
flat angles P-C4'-P energy: -61.435
tors. eta vs tors. theta energy: -83.369
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -1130.244547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.244547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.515271 (E_RNA)
where:
Base-Base interactions energy: -794.021
where: short stacking energy: -321.261
Base-Backbone interact. energy: -0.581
local terms energy: -335.913733
where:
bonds (distance) C4'-P energy: -54.503
bonds (distance) P-C4' energy: -68.686
flat angles C4'-P-C4' energy: -67.231
flat angles P-C4'-P energy: -55.508
tors. eta vs tors. theta energy: -89.986
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -1042.005437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.005437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.711789 (E_RNA)
where:
Base-Base interactions energy: -713.726
where: short stacking energy: -289.770
Base-Backbone interact. energy: -0.146
local terms energy: -328.839874
where:
bonds (distance) C4'-P energy: -67.801
bonds (distance) P-C4' energy: -64.439
flat angles C4'-P-C4' energy: -70.616
flat angles P-C4'-P energy: -46.599
tors. eta vs tors. theta energy: -79.385
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -999.511445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.511445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.053979 (E_RNA)
where:
Base-Base interactions energy: -691.007
where: short stacking energy: -294.263
Base-Backbone interact. energy: -1.692
local terms energy: -307.354925
where:
bonds (distance) C4'-P energy: -66.022
bonds (distance) P-C4' energy: -63.684
flat angles C4'-P-C4' energy: -53.571
flat angles P-C4'-P energy: -45.977
tors. eta vs tors. theta energy: -78.100
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -916.551090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.551090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.112420 (E_RNA)
where:
Base-Base interactions energy: -610.722
where: short stacking energy: -251.894
Base-Backbone interact. energy: 2.798
local terms energy: -309.728345
where:
bonds (distance) C4'-P energy: -69.484
bonds (distance) P-C4' energy: -59.791
flat angles C4'-P-C4' energy: -75.476
flat angles P-C4'-P energy: -42.400
tors. eta vs tors. theta energy: -62.577
Dist. restrs. and SS energy: 0.561 (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: 6
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -863.250587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.250587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.692621 (E_RNA)
where:
Base-Base interactions energy: -568.605
where: short stacking energy: -263.033
Base-Backbone interact. energy: -1.107
local terms energy: -293.980678
where:
bonds (distance) C4'-P energy: -67.641
bonds (distance) P-C4' energy: -51.272
flat angles C4'-P-C4' energy: -67.750
flat angles P-C4'-P energy: -41.965
tors. eta vs tors. theta energy: -65.353
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -801.416698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.416698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.536650 (E_RNA)
where:
Base-Base interactions energy: -546.443
where: short stacking energy: -232.540
Base-Backbone interact. energy: 0.634
local terms energy: -256.727649
where:
bonds (distance) C4'-P energy: -48.395
bonds (distance) P-C4' energy: -45.438
flat angles C4'-P-C4' energy: -64.806
flat angles P-C4'-P energy: -45.720
tors. eta vs tors. theta energy: -52.369
Dist. restrs. and SS energy: 1.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -786.550758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.550758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.660805 (E_RNA)
where:
Base-Base interactions energy: -512.713
where: short stacking energy: -218.004
Base-Backbone interact. energy: -0.174
local terms energy: -274.774147
where:
bonds (distance) C4'-P energy: -59.993
bonds (distance) P-C4' energy: -62.970
flat angles C4'-P-C4' energy: -65.043
flat angles P-C4'-P energy: -33.385
tors. eta vs tors. theta energy: -53.383
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: 10, replica: 7
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -779.282803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.282803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.211824 (E_RNA)
where:
Base-Base interactions energy: -529.930
where: short stacking energy: -218.138
Base-Backbone interact. energy: -0.488
local terms energy: -249.864256
where:
bonds (distance) C4'-P energy: -48.150
bonds (distance) P-C4' energy: -56.427
flat angles C4'-P-C4' energy: -62.968
flat angles P-C4'-P energy: -33.630
tors. eta vs tors. theta energy: -48.689
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -1245.982541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.982541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.116529 (E_RNA)
where:
Base-Base interactions energy: -880.403
where: short stacking energy: -366.189
Base-Backbone interact. energy: -1.596
local terms energy: -364.117374
where:
bonds (distance) C4'-P energy: -61.897
bonds (distance) P-C4' energy: -68.626
flat angles C4'-P-C4' energy: -76.990
flat angles P-C4'-P energy: -57.479
tors. eta vs tors. theta energy: -99.125
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -1182.290795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.290795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.865889 (E_RNA)
where:
Base-Base interactions energy: -830.953
where: short stacking energy: -341.163
Base-Backbone interact. energy: -1.715
local terms energy: -350.197314
where:
bonds (distance) C4'-P energy: -57.768
bonds (distance) P-C4' energy: -74.789
flat angles C4'-P-C4' energy: -73.085
flat angles P-C4'-P energy: -52.526
tors. eta vs tors. theta energy: -92.030
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -1104.114197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.114197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.501759 (E_RNA)
where:
Base-Base interactions energy: -766.455
where: short stacking energy: -310.303
Base-Backbone interact. energy: -0.896
local terms energy: -337.485224
where:
bonds (distance) C4'-P energy: -60.617
bonds (distance) P-C4' energy: -67.832
flat angles C4'-P-C4' energy: -69.099
flat angles P-C4'-P energy: -57.964
tors. eta vs tors. theta energy: -81.974
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -1053.028648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.028648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.364971 (E_RNA)
where:
Base-Base interactions energy: -735.724
where: short stacking energy: -308.218
Base-Backbone interact. energy: -0.988
local terms energy: -316.661636
where:
bonds (distance) C4'-P energy: -59.119
bonds (distance) P-C4' energy: -57.931
flat angles C4'-P-C4' energy: -67.947
flat angles P-C4'-P energy: -53.688
tors. eta vs tors. theta energy: -77.976
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -1010.244914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.244914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.836249 (E_RNA)
where:
Base-Base interactions energy: -695.805
where: short stacking energy: -291.744
Base-Backbone interact. energy: -1.102
local terms energy: -313.929232
where:
bonds (distance) C4'-P energy: -58.893
bonds (distance) P-C4' energy: -70.618
flat angles C4'-P-C4' energy: -57.835
flat angles P-C4'-P energy: -47.591
tors. eta vs tors. theta energy: -78.993
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: 6, replica: 8
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -942.905196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.905196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.581564 (E_RNA)
where:
Base-Base interactions energy: -646.357
where: short stacking energy: -283.646
Base-Backbone interact. energy: -1.087
local terms energy: -296.137464
where:
bonds (distance) C4'-P energy: -45.503
bonds (distance) P-C4' energy: -61.262
flat angles C4'-P-C4' energy: -78.726
flat angles P-C4'-P energy: -38.850
tors. eta vs tors. theta energy: -71.797
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -831.337716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.337716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.044529 (E_RNA)
where:
Base-Base interactions energy: -554.455
where: short stacking energy: -238.365
Base-Backbone interact. energy: 2.069
local terms energy: -279.658627
where:
bonds (distance) C4'-P energy: -44.546
bonds (distance) P-C4' energy: -56.364
flat angles C4'-P-C4' energy: -75.427
flat angles P-C4'-P energy: -44.415
tors. eta vs tors. theta energy: -58.907
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: 8, replica: 3
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -801.059264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.059264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.541016 (E_RNA)
where:
Base-Base interactions energy: -541.609
where: short stacking energy: -218.121
Base-Backbone interact. energy: 1.435
local terms energy: -261.366844
where:
bonds (distance) C4'-P energy: -57.699
bonds (distance) P-C4' energy: -60.047
flat angles C4'-P-C4' energy: -58.695
flat angles P-C4'-P energy: -38.671
tors. eta vs tors. theta energy: -46.255
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -765.603697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.603697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.016615 (E_RNA)
where:
Base-Base interactions energy: -499.794
where: short stacking energy: -217.402
Base-Backbone interact. energy: -1.443
local terms energy: -264.779570
where:
bonds (distance) C4'-P energy: -60.830
bonds (distance) P-C4' energy: -58.699
flat angles C4'-P-C4' energy: -56.057
flat angles P-C4'-P energy: -31.391
tors. eta vs tors. theta energy: -57.802
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -766.483343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.483343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.207878 (E_RNA)
where:
Base-Base interactions energy: -519.127
where: short stacking energy: -226.088
Base-Backbone interact. energy: -1.123
local terms energy: -246.957314
where:
bonds (distance) C4'-P energy: -57.966
bonds (distance) P-C4' energy: -53.661
flat angles C4'-P-C4' energy: -53.372
flat angles P-C4'-P energy: -27.568
tors. eta vs tors. theta energy: -54.390
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -1255.243202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.243202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.631924 (E_RNA)
where:
Base-Base interactions energy: -877.653
where: short stacking energy: -380.557
Base-Backbone interact. energy: -0.618
local terms energy: -377.361022
where:
bonds (distance) C4'-P energy: -69.151
bonds (distance) P-C4' energy: -61.739
flat angles C4'-P-C4' energy: -85.102
flat angles P-C4'-P energy: -54.354
tors. eta vs tors. theta energy: -107.015
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -1183.725499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.725499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.829638 (E_RNA)
where:
Base-Base interactions energy: -832.977
where: short stacking energy: -328.529
Base-Backbone interact. energy: -1.512
local terms energy: -349.703810
where:
bonds (distance) C4'-P energy: -76.014
bonds (distance) P-C4' energy: -69.737
flat angles C4'-P-C4' energy: -63.647
flat angles P-C4'-P energy: -49.998
tors. eta vs tors. theta energy: -90.307
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -1079.816439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.816439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.259016 (E_RNA)
where:
Base-Base interactions energy: -751.566
where: short stacking energy: -315.625
Base-Backbone interact. energy: -1.206
local terms energy: -328.709056
where:
bonds (distance) C4'-P energy: -61.257
bonds (distance) P-C4' energy: -74.972
flat angles C4'-P-C4' energy: -62.787
flat angles P-C4'-P energy: -51.263
tors. eta vs tors. theta energy: -78.430
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -1120.099874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.099874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.471945 (E_RNA)
where:
Base-Base interactions energy: -778.746
where: short stacking energy: -322.509
Base-Backbone interact. energy: -1.306
local terms energy: -340.703446
where:
bonds (distance) C4'-P energy: -65.413
bonds (distance) P-C4' energy: -67.820
flat angles C4'-P-C4' energy: -77.307
flat angles P-C4'-P energy: -45.535
tors. eta vs tors. theta energy: -84.628
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -1013.992445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.992445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.490927 (E_RNA)
where:
Base-Base interactions energy: -690.279
where: short stacking energy: -309.238
Base-Backbone interact. energy: 0.535
local terms energy: -324.746688
where:
bonds (distance) C4'-P energy: -56.775
bonds (distance) P-C4' energy: -57.596
flat angles C4'-P-C4' energy: -73.379
flat angles P-C4'-P energy: -52.690
tors. eta vs tors. theta energy: -84.307
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -936.512941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.512941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.837810 (E_RNA)
where:
Base-Base interactions energy: -644.575
where: short stacking energy: -285.703
Base-Backbone interact. energy: -0.126
local terms energy: -292.136863
where:
bonds (distance) C4'-P energy: -65.909
bonds (distance) P-C4' energy: -59.220
flat angles C4'-P-C4' energy: -55.356
flat angles P-C4'-P energy: -43.182
tors. eta vs tors. theta energy: -68.470
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -852.515816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.515816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.306669 (E_RNA)
where:
Base-Base interactions energy: -569.541
where: short stacking energy: -255.675
Base-Backbone interact. energy: -0.876
local terms energy: -283.890233
where:
bonds (distance) C4'-P energy: -62.630
bonds (distance) P-C4' energy: -51.241
flat angles C4'-P-C4' energy: -60.310
flat angles P-C4'-P energy: -43.385
tors. eta vs tors. theta energy: -66.324
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: 8, replica: 3
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -823.121578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.121578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.429513 (E_RNA)
where:
Base-Base interactions energy: -565.092
where: short stacking energy: -236.162
Base-Backbone interact. energy: -0.811
local terms energy: -257.527257
where:
bonds (distance) C4'-P energy: -48.829
bonds (distance) P-C4' energy: -62.595
flat angles C4'-P-C4' energy: -60.444
flat angles P-C4'-P energy: -35.620
tors. eta vs tors. theta energy: -50.039
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -783.899045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.899045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.450116 (E_RNA)
where:
Base-Base interactions energy: -520.401
where: short stacking energy: -215.464
Base-Backbone interact. energy: 0.926
local terms energy: -264.975144
where:
bonds (distance) C4'-P energy: -50.909
bonds (distance) P-C4' energy: -63.085
flat angles C4'-P-C4' energy: -69.582
flat angles P-C4'-P energy: -33.686
tors. eta vs tors. theta energy: -47.713
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -755.869138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.869138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.144391 (E_RNA)
where:
Base-Base interactions energy: -505.935
where: short stacking energy: -194.726
Base-Backbone interact. energy: 2.714
local terms energy: -252.923536
where:
bonds (distance) C4'-P energy: -59.584
bonds (distance) P-C4' energy: -58.669
flat angles C4'-P-C4' energy: -55.332
flat angles P-C4'-P energy: -37.803
tors. eta vs tors. theta energy: -41.536
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -1240.444851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.444851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.652058 (E_RNA)
where:
Base-Base interactions energy: -850.935
where: short stacking energy: -385.508
Base-Backbone interact. energy: -1.704
local terms energy: -388.013873
where:
bonds (distance) C4'-P energy: -73.264
bonds (distance) P-C4' energy: -65.552
flat angles C4'-P-C4' energy: -82.977
flat angles P-C4'-P energy: -59.677
tors. eta vs tors. theta energy: -106.544
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -1190.014688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.014688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.411894 (E_RNA)
where:
Base-Base interactions energy: -837.874
where: short stacking energy: -359.526
Base-Backbone interact. energy: 1.471
local terms energy: -354.009234
where:
bonds (distance) C4'-P energy: -72.503
bonds (distance) P-C4' energy: -65.143
flat angles C4'-P-C4' energy: -77.871
flat angles P-C4'-P energy: -42.207
tors. eta vs tors. theta energy: -96.285
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -1108.890051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.890051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.073217 (E_RNA)
where:
Base-Base interactions energy: -779.036
where: short stacking energy: -322.886
Base-Backbone interact. energy: -2.232
local terms energy: -327.805706
where:
bonds (distance) C4'-P energy: -62.291
bonds (distance) P-C4' energy: -60.424
flat angles C4'-P-C4' energy: -67.666
flat angles P-C4'-P energy: -46.435
tors. eta vs tors. theta energy: -90.990
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -1115.429604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.429604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.697997 (E_RNA)
where:
Base-Base interactions energy: -787.134
where: short stacking energy: -328.391
Base-Backbone interact. energy: -1.852
local terms energy: -326.711759
where:
bonds (distance) C4'-P energy: -59.161
bonds (distance) P-C4' energy: -63.688
flat angles C4'-P-C4' energy: -74.393
flat angles P-C4'-P energy: -44.713
tors. eta vs tors. theta energy: -84.756
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -1004.658317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.658317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.400422 (E_RNA)
where:
Base-Base interactions energy: -694.080
where: short stacking energy: -293.667
Base-Backbone interact. energy: -0.454
local terms energy: -310.867184
where:
bonds (distance) C4'-P energy: -46.764
bonds (distance) P-C4' energy: -57.654
flat angles C4'-P-C4' energy: -72.223
flat angles P-C4'-P energy: -53.895
tors. eta vs tors. theta energy: -80.332
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -936.174028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.174028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.770048 (E_RNA)
where:
Base-Base interactions energy: -621.316
where: short stacking energy: -273.862
Base-Backbone interact. energy: -1.246
local terms energy: -314.208503
where:
bonds (distance) C4'-P energy: -62.173
bonds (distance) P-C4' energy: -62.167
flat angles C4'-P-C4' energy: -64.135
flat angles P-C4'-P energy: -54.257
tors. eta vs tors. theta energy: -71.476
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -833.708730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.708730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.130271 (E_RNA)
where:
Base-Base interactions energy: -574.787
where: short stacking energy: -249.101
Base-Backbone interact. energy: -0.334
local terms energy: -259.008982
where:
bonds (distance) C4'-P energy: -59.680
bonds (distance) P-C4' energy: -54.170
flat angles C4'-P-C4' energy: -62.501
flat angles P-C4'-P energy: -31.802
tors. eta vs tors. theta energy: -50.856
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -838.955797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.955797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.042592 (E_RNA)
where:
Base-Base interactions energy: -580.930
where: short stacking energy: -236.277
Base-Backbone interact. energy: -1.997
local terms energy: -257.115454
where:
bonds (distance) C4'-P energy: -49.977
bonds (distance) P-C4' energy: -54.668
flat angles C4'-P-C4' energy: -61.548
flat angles P-C4'-P energy: -43.575
tors. eta vs tors. theta energy: -47.348
Dist. restrs. and SS energy: 1.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -786.570448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.570448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.606645 (E_RNA)
where:
Base-Base interactions energy: -526.845
where: short stacking energy: -231.554
Base-Backbone interact. energy: -0.423
local terms energy: -260.337968
where:
bonds (distance) C4'-P energy: -53.175
bonds (distance) P-C4' energy: -58.831
flat angles C4'-P-C4' energy: -64.096
flat angles P-C4'-P energy: -30.970
tors. eta vs tors. theta energy: -53.266
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -761.810146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.810146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.146275 (E_RNA)
where:
Base-Base interactions energy: -505.401
where: short stacking energy: -207.706
Base-Backbone interact. energy: 0.040
local terms energy: -256.785663
where:
bonds (distance) C4'-P energy: -46.513
bonds (distance) P-C4' energy: -63.035
flat angles C4'-P-C4' energy: -57.408
flat angles P-C4'-P energy: -38.026
tors. eta vs tors. theta energy: -51.803
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -1237.080840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.080840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.910779 (E_RNA)
where:
Base-Base interactions energy: -873.576
where: short stacking energy: -377.159
Base-Backbone interact. energy: -0.498
local terms energy: -363.836742
where:
bonds (distance) C4'-P energy: -57.626
bonds (distance) P-C4' energy: -72.249
flat angles C4'-P-C4' energy: -73.428
flat angles P-C4'-P energy: -55.974
tors. eta vs tors. theta energy: -104.561
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -1186.625164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.625164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.069415 (E_RNA)
where:
Base-Base interactions energy: -839.271
where: short stacking energy: -336.826
Base-Backbone interact. energy: -0.457
local terms energy: -347.341573
where:
bonds (distance) C4'-P energy: -65.816
bonds (distance) P-C4' energy: -67.364
flat angles C4'-P-C4' energy: -68.135
flat angles P-C4'-P energy: -51.645
tors. eta vs tors. theta energy: -94.382
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -1132.961272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.961272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.207544 (E_RNA)
where:
Base-Base interactions energy: -764.892
where: short stacking energy: -326.427
Base-Backbone interact. energy: -1.575
local terms energy: -366.740200
where:
bonds (distance) C4'-P energy: -71.761
bonds (distance) P-C4' energy: -76.414
flat angles C4'-P-C4' energy: -74.737
flat angles P-C4'-P energy: -46.288
tors. eta vs tors. theta energy: -97.540
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -1103.649255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.649255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.010887 (E_RNA)
where:
Base-Base interactions energy: -774.764
where: short stacking energy: -317.906
Base-Backbone interact. energy: -1.869
local terms energy: -327.378084
where:
bonds (distance) C4'-P energy: -54.280
bonds (distance) P-C4' energy: -65.300
flat angles C4'-P-C4' energy: -68.017
flat angles P-C4'-P energy: -46.832
tors. eta vs tors. theta energy: -92.950
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -976.704985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.704985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.005238 (E_RNA)
where:
Base-Base interactions energy: -653.747
where: short stacking energy: -273.802
Base-Backbone interact. energy: -1.154
local terms energy: -324.104283
where:
bonds (distance) C4'-P energy: -61.923
bonds (distance) P-C4' energy: -68.386
flat angles C4'-P-C4' energy: -78.524
flat angles P-C4'-P energy: -40.683
tors. eta vs tors. theta energy: -74.589
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: 6, replica: 8
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -945.643978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.643978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.964910 (E_RNA)
where:
Base-Base interactions energy: -648.525
where: short stacking energy: -288.651
Base-Backbone interact. energy: -0.927
local terms energy: -296.512997
where:
bonds (distance) C4'-P energy: -50.793
bonds (distance) P-C4' energy: -56.098
flat angles C4'-P-C4' energy: -70.684
flat angles P-C4'-P energy: -39.310
tors. eta vs tors. theta energy: -79.627
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -851.415691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.415691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.390815 (E_RNA)
where:
Base-Base interactions energy: -573.830
where: short stacking energy: -242.147
Base-Backbone interact. energy: 0.211
local terms energy: -278.772437
where:
bonds (distance) C4'-P energy: -58.684
bonds (distance) P-C4' energy: -49.760
flat angles C4'-P-C4' energy: -65.555
flat angles P-C4'-P energy: -45.673
tors. eta vs tors. theta energy: -59.101
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -806.342443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.342443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.050881 (E_RNA)
where:
Base-Base interactions energy: -557.656
where: short stacking energy: -231.502
Base-Backbone interact. energy: -1.794
local terms energy: -247.600975
where:
bonds (distance) C4'-P energy: -50.542
bonds (distance) P-C4' energy: -59.012
flat angles C4'-P-C4' energy: -49.410
flat angles P-C4'-P energy: -36.695
tors. eta vs tors. theta energy: -51.942
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -788.657751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.657751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.880226 (E_RNA)
where:
Base-Base interactions energy: -530.581
where: short stacking energy: -230.309
Base-Backbone interact. energy: 2.019
local terms energy: -260.317572
where:
bonds (distance) C4'-P energy: -44.704
bonds (distance) P-C4' energy: -58.555
flat angles C4'-P-C4' energy: -61.644
flat angles P-C4'-P energy: -35.351
tors. eta vs tors. theta energy: -60.063
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -776.066820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.066820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.645726 (E_RNA)
where:
Base-Base interactions energy: -514.103
where: short stacking energy: -203.415
Base-Backbone interact. energy: -0.249
local terms energy: -262.293458
where:
bonds (distance) C4'-P energy: -57.798
bonds (distance) P-C4' energy: -59.164
flat angles C4'-P-C4' energy: -63.715
flat angles P-C4'-P energy: -35.001
tors. eta vs tors. theta energy: -46.615
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -1243.116885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.116885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.897410 (E_RNA)
where:
Base-Base interactions energy: -847.396
where: short stacking energy: -361.375
Base-Backbone interact. energy: -1.145
local terms energy: -395.355953
where:
bonds (distance) C4'-P energy: -76.388
bonds (distance) P-C4' energy: -71.626
flat angles C4'-P-C4' energy: -85.055
flat angles P-C4'-P energy: -58.042
tors. eta vs tors. theta energy: -104.244
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -1204.254155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.254155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.322924 (E_RNA)
where:
Base-Base interactions energy: -867.900
where: short stacking energy: -353.432
Base-Backbone interact. energy: -0.199
local terms energy: -336.223488
where:
bonds (distance) C4'-P energy: -58.428
bonds (distance) P-C4' energy: -65.557
flat angles C4'-P-C4' energy: -73.774
flat angles P-C4'-P energy: -50.046
tors. eta vs tors. theta energy: -88.418
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -1126.145590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.145590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.497570 (E_RNA)
where:
Base-Base interactions energy: -793.361
where: short stacking energy: -328.809
Base-Backbone interact. energy: -0.297
local terms energy: -333.839099
where:
bonds (distance) C4'-P energy: -58.710
bonds (distance) P-C4' energy: -62.507
flat angles C4'-P-C4' energy: -74.872
flat angles P-C4'-P energy: -47.854
tors. eta vs tors. theta energy: -89.896
Dist. restrs. and SS energy: 1.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -1019.851291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.851291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.124974 (E_RNA)
where:
Base-Base interactions energy: -717.853
where: short stacking energy: -298.560
Base-Backbone interact. energy: 0.283
local terms energy: -302.554565
where:
bonds (distance) C4'-P energy: -57.291
bonds (distance) P-C4' energy: -55.411
flat angles C4'-P-C4' energy: -57.965
flat angles P-C4'-P energy: -52.728
tors. eta vs tors. theta energy: -79.160
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -1012.311835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.311835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.288189 (E_RNA)
where:
Base-Base interactions energy: -709.532
where: short stacking energy: -313.149
Base-Backbone interact. energy: -2.372
local terms energy: -301.384816
where:
bonds (distance) C4'-P energy: -57.314
bonds (distance) P-C4' energy: -58.726
flat angles C4'-P-C4' energy: -60.306
flat angles P-C4'-P energy: -45.646
tors. eta vs tors. theta energy: -79.393
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -968.880362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.880362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.337467 (E_RNA)
where:
Base-Base interactions energy: -645.042
where: short stacking energy: -282.374
Base-Backbone interact. energy: -1.229
local terms energy: -323.066561
where:
bonds (distance) C4'-P energy: -68.770
bonds (distance) P-C4' energy: -66.727
flat angles C4'-P-C4' energy: -65.675
flat angles P-C4'-P energy: -44.843
tors. eta vs tors. theta energy: -77.051
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -841.678524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.678524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.968779 (E_RNA)
where:
Base-Base interactions energy: -579.024
where: short stacking energy: -245.368
Base-Backbone interact. energy: -1.454
local terms energy: -261.490728
where:
bonds (distance) C4'-P energy: -55.563
bonds (distance) P-C4' energy: -56.486
flat angles C4'-P-C4' energy: -64.447
flat angles P-C4'-P energy: -27.204
tors. eta vs tors. theta energy: -57.790
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -791.357678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.357678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.206411 (E_RNA)
where:
Base-Base interactions energy: -529.253
where: short stacking energy: -226.202
Base-Backbone interact. energy: -1.089
local terms energy: -261.921178
where:
bonds (distance) C4'-P energy: -44.797
bonds (distance) P-C4' energy: -64.705
flat angles C4'-P-C4' energy: -67.468
flat angles P-C4'-P energy: -31.085
tors. eta vs tors. theta energy: -53.866
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -776.729443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.729443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.087034 (E_RNA)
where:
Base-Base interactions energy: -506.469
where: short stacking energy: -218.759
Base-Backbone interact. energy: -0.580
local terms energy: -270.038357
where:
bonds (distance) C4'-P energy: -51.879
bonds (distance) P-C4' energy: -59.015
flat angles C4'-P-C4' energy: -51.043
flat angles P-C4'-P energy: -43.373
tors. eta vs tors. theta energy: -64.728
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -761.907210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.907210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.424395 (E_RNA)
where:
Base-Base interactions energy: -508.937
where: short stacking energy: -210.614
Base-Backbone interact. energy: 2.217
local terms energy: -255.704009
where:
bonds (distance) C4'-P energy: -64.498
bonds (distance) P-C4' energy: -57.762
flat angles C4'-P-C4' energy: -65.913
flat angles P-C4'-P energy: -21.939
tors. eta vs tors. theta energy: -45.593
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -1233.209186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.209186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.923810 (E_RNA)
where:
Base-Base interactions energy: -878.672
where: short stacking energy: -354.547
Base-Backbone interact. energy: 5.382
local terms energy: -360.634223
where:
bonds (distance) C4'-P energy: -68.733
bonds (distance) P-C4' energy: -74.568
flat angles C4'-P-C4' energy: -73.910
flat angles P-C4'-P energy: -52.729
tors. eta vs tors. theta energy: -90.694
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -1220.987790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.987790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.378723 (E_RNA)
where:
Base-Base interactions energy: -854.127
where: short stacking energy: -367.500
Base-Backbone interact. energy: -1.064
local terms energy: -366.187602
where:
bonds (distance) C4'-P energy: -68.401
bonds (distance) P-C4' energy: -60.948
flat angles C4'-P-C4' energy: -81.320
flat angles P-C4'-P energy: -54.198
tors. eta vs tors. theta energy: -101.321
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -1132.383658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.383658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.923753 (E_RNA)
where:
Base-Base interactions energy: -792.631
where: short stacking energy: -329.715
Base-Backbone interact. energy: -4.250
local terms energy: -336.042440
where:
bonds (distance) C4'-P energy: -56.709
bonds (distance) P-C4' energy: -63.843
flat angles C4'-P-C4' energy: -75.812
flat angles P-C4'-P energy: -51.431
tors. eta vs tors. theta energy: -88.247
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -1061.888628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.888628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.198087 (E_RNA)
where:
Base-Base interactions energy: -740.729
where: short stacking energy: -295.816
Base-Backbone interact. energy: -2.156
local terms energy: -319.367282
where:
bonds (distance) C4'-P energy: -63.237
bonds (distance) P-C4' energy: -62.420
flat angles C4'-P-C4' energy: -70.124
flat angles P-C4'-P energy: -41.276
tors. eta vs tors. theta energy: -82.310
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -981.690125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.690125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.032002 (E_RNA)
where:
Base-Base interactions energy: -664.238
where: short stacking energy: -288.537
Base-Backbone interact. energy: -0.828
local terms energy: -316.966054
where:
bonds (distance) C4'-P energy: -64.642
bonds (distance) P-C4' energy: -56.717
flat angles C4'-P-C4' energy: -72.680
flat angles P-C4'-P energy: -50.861
tors. eta vs tors. theta energy: -72.066
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -945.020520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.020520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.914247 (E_RNA)
where:
Base-Base interactions energy: -653.929
where: short stacking energy: -280.819
Base-Backbone interact. energy: 1.426
local terms energy: -293.443508
where:
bonds (distance) C4'-P energy: -59.210
bonds (distance) P-C4' energy: -62.173
flat angles C4'-P-C4' energy: -65.339
flat angles P-C4'-P energy: -35.822
tors. eta vs tors. theta energy: -70.899
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -829.885494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.885494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.001057 (E_RNA)
where:
Base-Base interactions energy: -558.951
where: short stacking energy: -243.588
Base-Backbone interact. energy: 1.209
local terms energy: -273.258818
where:
bonds (distance) C4'-P energy: -57.781
bonds (distance) P-C4' energy: -55.847
flat angles C4'-P-C4' energy: -59.212
flat angles P-C4'-P energy: -44.852
tors. eta vs tors. theta energy: -55.567
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -802.546181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.546181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.335195 (E_RNA)
where:
Base-Base interactions energy: -527.656
where: short stacking energy: -228.022
Base-Backbone interact. energy: -0.310
local terms energy: -275.368858
where:
bonds (distance) C4'-P energy: -62.584
bonds (distance) P-C4' energy: -61.354
flat angles C4'-P-C4' energy: -61.774
flat angles P-C4'-P energy: -36.306
tors. eta vs tors. theta energy: -53.350
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -800.684483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.684483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.087730 (E_RNA)
where:
Base-Base interactions energy: -536.773
where: short stacking energy: -239.609
Base-Backbone interact. energy: -0.589
local terms energy: -263.725818
where:
bonds (distance) C4'-P energy: -49.858
bonds (distance) P-C4' energy: -61.420
flat angles C4'-P-C4' energy: -66.143
flat angles P-C4'-P energy: -33.225
tors. eta vs tors. theta energy: -53.079
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -789.438979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.438979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.140890 (E_RNA)
where:
Base-Base interactions energy: -540.697
where: short stacking energy: -222.787
Base-Backbone interact. energy: -0.526
local terms energy: -248.917972
where:
bonds (distance) C4'-P energy: -55.896
bonds (distance) P-C4' energy: -48.576
flat angles C4'-P-C4' energy: -58.278
flat angles P-C4'-P energy: -41.544
tors. eta vs tors. theta energy: -44.624
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -1238.262326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.262326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.748005 (E_RNA)
where:
Base-Base interactions energy: -879.878
where: short stacking energy: -345.580
Base-Backbone interact. energy: -0.513
local terms energy: -358.357331
where:
bonds (distance) C4'-P energy: -59.378
bonds (distance) P-C4' energy: -70.107
flat angles C4'-P-C4' energy: -78.835
flat angles P-C4'-P energy: -56.275
tors. eta vs tors. theta energy: -93.762
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -1224.834300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.834300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.449013 (E_RNA)
where:
Base-Base interactions energy: -865.456
where: short stacking energy: -357.640
Base-Backbone interact. energy: 1.643
local terms energy: -361.635912
where:
bonds (distance) C4'-P energy: -64.825
bonds (distance) P-C4' energy: -61.754
flat angles C4'-P-C4' energy: -75.944
flat angles P-C4'-P energy: -60.308
tors. eta vs tors. theta energy: -98.805
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -1166.517586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.517586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.753482 (E_RNA)
where:
Base-Base interactions energy: -819.984
where: short stacking energy: -345.276
Base-Backbone interact. energy: 0.401
local terms energy: -347.170817
where:
bonds (distance) C4'-P energy: -50.524
bonds (distance) P-C4' energy: -71.229
flat angles C4'-P-C4' energy: -80.003
flat angles P-C4'-P energy: -53.183
tors. eta vs tors. theta energy: -92.232
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -1069.612436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.612436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.077181 (E_RNA)
where:
Base-Base interactions energy: -735.768
where: short stacking energy: -307.719
Base-Backbone interact. energy: -0.411
local terms energy: -333.898155
where:
bonds (distance) C4'-P energy: -53.994
bonds (distance) P-C4' energy: -64.143
flat angles C4'-P-C4' energy: -82.453
flat angles P-C4'-P energy: -54.232
tors. eta vs tors. theta energy: -79.075
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -987.550013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.550013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.314829 (E_RNA)
where:
Base-Base interactions energy: -653.340
where: short stacking energy: -291.410
Base-Backbone interact. energy: -0.251
local terms energy: -334.724089
where:
bonds (distance) C4'-P energy: -68.266
bonds (distance) P-C4' energy: -74.545
flat angles C4'-P-C4' energy: -71.410
flat angles P-C4'-P energy: -48.619
tors. eta vs tors. theta energy: -71.884
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -958.363686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.363686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.630237 (E_RNA)
where:
Base-Base interactions energy: -670.178
where: short stacking energy: -277.709
Base-Backbone interact. energy: 2.417
local terms energy: -291.869215
where:
bonds (distance) C4'-P energy: -52.092
bonds (distance) P-C4' energy: -70.427
flat angles C4'-P-C4' energy: -56.755
flat angles P-C4'-P energy: -40.629
tors. eta vs tors. theta energy: -71.966
Dist. restrs. and SS energy: 1.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -827.624456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.624456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.937947 (E_RNA)
where:
Base-Base interactions energy: -564.774
where: short stacking energy: -241.566
Base-Backbone interact. energy: -1.117
local terms energy: -262.046362
where:
bonds (distance) C4'-P energy: -50.978
bonds (distance) P-C4' energy: -55.246
flat angles C4'-P-C4' energy: -68.133
flat angles P-C4'-P energy: -29.577
tors. eta vs tors. theta energy: -58.113
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -816.770449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.770449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.318583 (E_RNA)
where:
Base-Base interactions energy: -539.053
where: short stacking energy: -238.382
Base-Backbone interact. energy: -0.738
local terms energy: -277.527444
where:
bonds (distance) C4'-P energy: -49.240
bonds (distance) P-C4' energy: -57.190
flat angles C4'-P-C4' energy: -62.618
flat angles P-C4'-P energy: -52.261
tors. eta vs tors. theta energy: -56.219
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -772.650486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.650486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.470954 (E_RNA)
where:
Base-Base interactions energy: -511.761
where: short stacking energy: -217.443
Base-Backbone interact. energy: 0.908
local terms energy: -263.617334
where:
bonds (distance) C4'-P energy: -59.454
bonds (distance) P-C4' energy: -62.198
flat angles C4'-P-C4' energy: -66.445
flat angles P-C4'-P energy: -24.840
tors. eta vs tors. theta energy: -50.680
Dist. restrs. and SS energy: 1.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -766.650963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.650963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.037765 (E_RNA)
where:
Base-Base interactions energy: -523.936
where: short stacking energy: -208.959
Base-Backbone interact. energy: -0.297
local terms energy: -242.805103
where:
bonds (distance) C4'-P energy: -54.197
bonds (distance) P-C4' energy: -62.361
flat angles C4'-P-C4' energy: -41.698
flat angles P-C4'-P energy: -37.091
tors. eta vs tors. theta energy: -47.459
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -1242.390478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.390478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.578469 (E_RNA)
where:
Base-Base interactions energy: -896.989
where: short stacking energy: -377.686
Base-Backbone interact. energy: 0.544
local terms energy: -346.134208
where:
bonds (distance) C4'-P energy: -66.161
bonds (distance) P-C4' energy: -57.597
flat angles C4'-P-C4' energy: -75.505
flat angles P-C4'-P energy: -47.546
tors. eta vs tors. theta energy: -99.326
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -1184.740400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.740400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.222598 (E_RNA)
where:
Base-Base interactions energy: -845.372
where: short stacking energy: -366.240
Base-Backbone interact. energy: 0.656
local terms energy: -340.506655
where:
bonds (distance) C4'-P energy: -48.486
bonds (distance) P-C4' energy: -67.397
flat angles C4'-P-C4' energy: -72.867
flat angles P-C4'-P energy: -53.928
tors. eta vs tors. theta energy: -97.829
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -1159.894639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.894639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.780195 (E_RNA)
where:
Base-Base interactions energy: -816.323
where: short stacking energy: -330.103
Base-Backbone interact. energy: -4.447
local terms energy: -340.010587
where:
bonds (distance) C4'-P energy: -65.369
bonds (distance) P-C4' energy: -73.619
flat angles C4'-P-C4' energy: -63.840
flat angles P-C4'-P energy: -43.235
tors. eta vs tors. theta energy: -93.948
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -1066.048474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.048474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.711125 (E_RNA)
where:
Base-Base interactions energy: -733.858
where: short stacking energy: -300.648
Base-Backbone interact. energy: -0.034
local terms energy: -332.818543
where:
bonds (distance) C4'-P energy: -63.175
bonds (distance) P-C4' energy: -67.809
flat angles C4'-P-C4' energy: -74.112
flat angles P-C4'-P energy: -45.597
tors. eta vs tors. theta energy: -82.127
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -1011.286339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.286339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.609796 (E_RNA)
where:
Base-Base interactions energy: -695.799
where: short stacking energy: -308.463
Base-Backbone interact. energy: -0.297
local terms energy: -315.513995
where:
bonds (distance) C4'-P energy: -61.284
bonds (distance) P-C4' energy: -69.844
flat angles C4'-P-C4' energy: -63.714
flat angles P-C4'-P energy: -42.423
tors. eta vs tors. theta energy: -78.250
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -921.545417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.545417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.969289 (E_RNA)
where:
Base-Base interactions energy: -627.048
where: short stacking energy: -265.078
Base-Backbone interact. energy: 0.067
local terms energy: -294.987673
where:
bonds (distance) C4'-P energy: -56.290
bonds (distance) P-C4' energy: -65.826
flat angles C4'-P-C4' energy: -70.845
flat angles P-C4'-P energy: -41.084
tors. eta vs tors. theta energy: -60.942
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -834.255421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.255421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.979354 (E_RNA)
where:
Base-Base interactions energy: -565.342
where: short stacking energy: -247.060
Base-Backbone interact. energy: -0.854
local terms energy: -268.783148
where:
bonds (distance) C4'-P energy: -48.369
bonds (distance) P-C4' energy: -64.108
flat angles C4'-P-C4' energy: -54.808
flat angles P-C4'-P energy: -44.759
tors. eta vs tors. theta energy: -56.739
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -794.685708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.685708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.571789 (E_RNA)
where:
Base-Base interactions energy: -526.999
where: short stacking energy: -234.126
Base-Backbone interact. energy: 0.224
local terms energy: -269.203608
where:
bonds (distance) C4'-P energy: -55.908
bonds (distance) P-C4' energy: -65.031
flat angles C4'-P-C4' energy: -73.047
flat angles P-C4'-P energy: -26.727
tors. eta vs tors. theta energy: -48.491
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -780.308241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.308241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.867823 (E_RNA)
where:
Base-Base interactions energy: -528.123
where: short stacking energy: -216.185
Base-Backbone interact. energy: -2.597
local terms energy: -250.148204
where:
bonds (distance) C4'-P energy: -52.230
bonds (distance) P-C4' energy: -56.098
flat angles C4'-P-C4' energy: -54.641
flat angles P-C4'-P energy: -41.760
tors. eta vs tors. theta energy: -45.419
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -758.170427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.170427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.946776 (E_RNA)
where:
Base-Base interactions energy: -506.388
where: short stacking energy: -206.564
Base-Backbone interact. energy: -1.492
local terms energy: -251.066767
where:
bonds (distance) C4'-P energy: -56.104
bonds (distance) P-C4' energy: -64.257
flat angles C4'-P-C4' energy: -56.485
flat angles P-C4'-P energy: -26.062
tors. eta vs tors. theta energy: -48.159
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -1249.682869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.682869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.993528 (E_RNA)
where:
Base-Base interactions energy: -857.152
where: short stacking energy: -366.331
Base-Backbone interact. energy: -1.405
local terms energy: -391.436914
where:
bonds (distance) C4'-P energy: -70.865
bonds (distance) P-C4' energy: -79.780
flat angles C4'-P-C4' energy: -79.873
flat angles P-C4'-P energy: -53.747
tors. eta vs tors. theta energy: -107.172
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -1182.729062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.729062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.249184 (E_RNA)
where:
Base-Base interactions energy: -847.264
where: short stacking energy: -323.975
Base-Backbone interact. energy: -2.510
local terms energy: -333.475533
where:
bonds (distance) C4'-P energy: -58.430
bonds (distance) P-C4' energy: -57.813
flat angles C4'-P-C4' energy: -72.837
flat angles P-C4'-P energy: -47.481
tors. eta vs tors. theta energy: -96.915
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -1172.283372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.283372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.492038 (E_RNA)
where:
Base-Base interactions energy: -835.086
where: short stacking energy: -336.862
Base-Backbone interact. energy: 3.947
local terms energy: -341.353408
where:
bonds (distance) C4'-P energy: -66.107
bonds (distance) P-C4' energy: -69.908
flat angles C4'-P-C4' energy: -71.554
flat angles P-C4'-P energy: -47.677
tors. eta vs tors. theta energy: -86.107
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -1074.568760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.568760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.031610 (E_RNA)
where:
Base-Base interactions energy: -757.721
where: short stacking energy: -299.009
Base-Backbone interact. energy: -0.325
local terms energy: -316.985298
where:
bonds (distance) C4'-P energy: -54.418
bonds (distance) P-C4' energy: -54.475
flat angles C4'-P-C4' energy: -73.341
flat angles P-C4'-P energy: -51.827
tors. eta vs tors. theta energy: -82.925
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -999.995809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.995809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.143161 (E_RNA)
where:
Base-Base interactions energy: -686.644
where: short stacking energy: -294.036
Base-Backbone interact. energy: -1.333
local terms energy: -312.165214
where:
bonds (distance) C4'-P energy: -55.571
bonds (distance) P-C4' energy: -59.138
flat angles C4'-P-C4' energy: -73.306
flat angles P-C4'-P energy: -43.605
tors. eta vs tors. theta energy: -80.546
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -930.233393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.233393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.458182 (E_RNA)
where:
Base-Base interactions energy: -626.605
where: short stacking energy: -268.828
Base-Backbone interact. energy: -0.808
local terms energy: -303.045650
where:
bonds (distance) C4'-P energy: -60.071
bonds (distance) P-C4' energy: -56.276
flat angles C4'-P-C4' energy: -69.840
flat angles P-C4'-P energy: -47.480
tors. eta vs tors. theta energy: -69.379
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -826.994093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.994093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.677523 (E_RNA)
where:
Base-Base interactions energy: -542.970
where: short stacking energy: -250.970
Base-Backbone interact. energy: -0.447
local terms energy: -284.260483
where:
bonds (distance) C4'-P energy: -48.719
bonds (distance) P-C4' energy: -64.880
flat angles C4'-P-C4' energy: -66.821
flat angles P-C4'-P energy: -43.098
tors. eta vs tors. theta energy: -60.742
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -808.886931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.886931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.266022 (E_RNA)
where:
Base-Base interactions energy: -543.065
where: short stacking energy: -237.021
Base-Backbone interact. energy: -0.861
local terms energy: -265.339963
where:
bonds (distance) C4'-P energy: -53.090
bonds (distance) P-C4' energy: -60.121
flat angles C4'-P-C4' energy: -53.281
flat angles P-C4'-P energy: -41.676
tors. eta vs tors. theta energy: -57.172
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -789.739174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.739174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.278885 (E_RNA)
where:
Base-Base interactions energy: -528.263
where: short stacking energy: -233.844
Base-Backbone interact. energy: 0.169
local terms energy: -263.184621
where:
bonds (distance) C4'-P energy: -61.858
bonds (distance) P-C4' energy: -51.246
flat angles C4'-P-C4' energy: -61.384
flat angles P-C4'-P energy: -39.221
tors. eta vs tors. theta energy: -49.475
Dist. restrs. and SS energy: 1.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -764.189869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.189869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.459454 (E_RNA)
where:
Base-Base interactions energy: -522.922
where: short stacking energy: -225.645
Base-Backbone interact. energy: -0.497
local terms energy: -242.040016
where:
bonds (distance) C4'-P energy: -49.303
bonds (distance) P-C4' energy: -53.227
flat angles C4'-P-C4' energy: -61.373
flat angles P-C4'-P energy: -39.373
tors. eta vs tors. theta energy: -38.764
Dist. restrs. and SS energy: 1.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -1247.745748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.745748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.094004 (E_RNA)
where:
Base-Base interactions energy: -884.624
where: short stacking energy: -377.912
Base-Backbone interact. energy: 0.203
local terms energy: -363.673770
where:
bonds (distance) C4'-P energy: -67.911
bonds (distance) P-C4' energy: -69.981
flat angles C4'-P-C4' energy: -76.565
flat angles P-C4'-P energy: -47.339
tors. eta vs tors. theta energy: -101.878
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -1160.158160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.158160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.548758 (E_RNA)
where:
Base-Base interactions energy: -816.326
where: short stacking energy: -332.188
Base-Backbone interact. energy: -1.732
local terms energy: -342.490603
where:
bonds (distance) C4'-P energy: -60.519
bonds (distance) P-C4' energy: -61.417
flat angles C4'-P-C4' energy: -75.796
flat angles P-C4'-P energy: -60.344
tors. eta vs tors. theta energy: -84.415
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -1185.762036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.762036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.306443 (E_RNA)
where:
Base-Base interactions energy: -864.764
where: short stacking energy: -335.783
Base-Backbone interact. energy: -3.021
local terms energy: -318.521520
where:
bonds (distance) C4'-P energy: -60.576
bonds (distance) P-C4' energy: -58.166
flat angles C4'-P-C4' energy: -66.309
flat angles P-C4'-P energy: -44.672
tors. eta vs tors. theta energy: -88.798
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -1094.864783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.864783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.531378 (E_RNA)
where:
Base-Base interactions energy: -744.710
where: short stacking energy: -305.169
Base-Backbone interact. energy: 0.405
local terms energy: -351.227244
where:
bonds (distance) C4'-P energy: -68.602
bonds (distance) P-C4' energy: -67.047
flat angles C4'-P-C4' energy: -78.205
flat angles P-C4'-P energy: -53.438
tors. eta vs tors. theta energy: -83.936
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -977.288212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.288212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.746866 (E_RNA)
where:
Base-Base interactions energy: -673.128
where: short stacking energy: -281.990
Base-Backbone interact. energy: -0.160
local terms energy: -304.458887
where:
bonds (distance) C4'-P energy: -55.937
bonds (distance) P-C4' energy: -55.259
flat angles C4'-P-C4' energy: -76.023
flat angles P-C4'-P energy: -50.195
tors. eta vs tors. theta energy: -67.045
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -944.519741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.519741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.111369 (E_RNA)
where:
Base-Base interactions energy: -642.535
where: short stacking energy: -282.113
Base-Backbone interact. energy: 0.370
local terms energy: -302.946503
where:
bonds (distance) C4'-P energy: -53.660
bonds (distance) P-C4' energy: -60.385
flat angles C4'-P-C4' energy: -70.184
flat angles P-C4'-P energy: -39.034
tors. eta vs tors. theta energy: -79.683
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -838.975202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.975202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.076630 (E_RNA)
where:
Base-Base interactions energy: -549.600
where: short stacking energy: -245.271
Base-Backbone interact. energy: -1.374
local terms energy: -289.101910
where:
bonds (distance) C4'-P energy: -52.078
bonds (distance) P-C4' energy: -65.822
flat angles C4'-P-C4' energy: -63.784
flat angles P-C4'-P energy: -41.987
tors. eta vs tors. theta energy: -65.431
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -803.598581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.598581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.311110 (E_RNA)
where:
Base-Base interactions energy: -551.686
where: short stacking energy: -243.565
Base-Backbone interact. energy: -0.441
local terms energy: -252.436448
where:
bonds (distance) C4'-P energy: -47.195
bonds (distance) P-C4' energy: -53.147
flat angles C4'-P-C4' energy: -52.796
flat angles P-C4'-P energy: -39.916
tors. eta vs tors. theta energy: -59.383
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -830.190683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.190683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.711702 (E_RNA)
where:
Base-Base interactions energy: -567.458
where: short stacking energy: -238.908
Base-Backbone interact. energy: 1.826
local terms energy: -265.079338
where:
bonds (distance) C4'-P energy: -53.643
bonds (distance) P-C4' energy: -52.145
flat angles C4'-P-C4' energy: -59.105
flat angles P-C4'-P energy: -35.384
tors. eta vs tors. theta energy: -64.803
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -770.713497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.713497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.548622 (E_RNA)
where:
Base-Base interactions energy: -529.560
where: short stacking energy: -237.926
Base-Backbone interact. energy: 1.229
local terms energy: -244.217546
where:
bonds (distance) C4'-P energy: -51.919
bonds (distance) P-C4' energy: -53.705
flat angles C4'-P-C4' energy: -42.701
flat angles P-C4'-P energy: -38.761
tors. eta vs tors. theta energy: -57.132
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: 1, replica: 5
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -1218.171257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.171257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.604635 (E_RNA)
where:
Base-Base interactions energy: -871.156
where: short stacking energy: -355.579
Base-Backbone interact. energy: -0.373
local terms energy: -347.075694
where:
bonds (distance) C4'-P energy: -58.896
bonds (distance) P-C4' energy: -67.176
flat angles C4'-P-C4' energy: -73.042
flat angles P-C4'-P energy: -48.676
tors. eta vs tors. theta energy: -99.285
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -1219.852899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.852899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.256157 (E_RNA)
where:
Base-Base interactions energy: -892.251
where: short stacking energy: -353.382
Base-Backbone interact. energy: -2.883
local terms energy: -325.122608
where:
bonds (distance) C4'-P energy: -62.333
bonds (distance) P-C4' energy: -55.978
flat angles C4'-P-C4' energy: -76.341
flat angles P-C4'-P energy: -32.862
tors. eta vs tors. theta energy: -97.609
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -1130.845485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.845485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.342600 (E_RNA)
where:
Base-Base interactions energy: -799.440
where: short stacking energy: -319.571
Base-Backbone interact. energy: -1.325
local terms energy: -330.577910
where:
bonds (distance) C4'-P energy: -62.926
bonds (distance) P-C4' energy: -66.058
flat angles C4'-P-C4' energy: -72.726
flat angles P-C4'-P energy: -46.652
tors. eta vs tors. theta energy: -82.216
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -1089.250969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.250969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.589649 (E_RNA)
where:
Base-Base interactions energy: -753.993
where: short stacking energy: -312.621
Base-Backbone interact. energy: 0.616
local terms energy: -336.213407
where:
bonds (distance) C4'-P energy: -58.825
bonds (distance) P-C4' energy: -72.129
flat angles C4'-P-C4' energy: -65.430
flat angles P-C4'-P energy: -50.919
tors. eta vs tors. theta energy: -88.911
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -1001.564535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.564535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.901204 (E_RNA)
where:
Base-Base interactions energy: -685.861
where: short stacking energy: -306.032
Base-Backbone interact. energy: -0.485
local terms energy: -315.555059
where:
bonds (distance) C4'-P energy: -63.740
bonds (distance) P-C4' energy: -52.340
flat angles C4'-P-C4' energy: -68.835
flat angles P-C4'-P energy: -46.785
tors. eta vs tors. theta energy: -83.855
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -962.360851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.360851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.472815 (E_RNA)
where:
Base-Base interactions energy: -647.599
where: short stacking energy: -281.961
Base-Backbone interact. energy: -0.126
local terms energy: -315.747211
where:
bonds (distance) C4'-P energy: -55.451
bonds (distance) P-C4' energy: -61.587
flat angles C4'-P-C4' energy: -73.246
flat angles P-C4'-P energy: -48.494
tors. eta vs tors. theta energy: -76.970
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: 7, replica: 3
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -845.053707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.053707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.736391 (E_RNA)
where:
Base-Base interactions energy: -550.915
where: short stacking energy: -259.624
Base-Backbone interact. energy: -0.169
local terms energy: -294.651424
where:
bonds (distance) C4'-P energy: -62.492
bonds (distance) P-C4' energy: -46.615
flat angles C4'-P-C4' energy: -70.167
flat angles P-C4'-P energy: -43.883
tors. eta vs tors. theta energy: -71.494
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -836.232271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.232271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.976757 (E_RNA)
where:
Base-Base interactions energy: -557.819
where: short stacking energy: -249.572
Base-Backbone interact. energy: -0.374
local terms energy: -278.783691
where:
bonds (distance) C4'-P energy: -49.510
bonds (distance) P-C4' energy: -58.879
flat angles C4'-P-C4' energy: -62.871
flat angles P-C4'-P energy: -48.446
tors. eta vs tors. theta energy: -59.078
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -790.546249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.546249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.392771 (E_RNA)
where:
Base-Base interactions energy: -529.399
where: short stacking energy: -230.501
Base-Backbone interact. energy: -1.302
local terms energy: -260.691890
where:
bonds (distance) C4'-P energy: -52.240
bonds (distance) P-C4' energy: -68.396
flat angles C4'-P-C4' energy: -51.765
flat angles P-C4'-P energy: -39.588
tors. eta vs tors. theta energy: -48.703
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -770.238387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.238387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.698857 (E_RNA)
where:
Base-Base interactions energy: -508.541
where: short stacking energy: -218.294
Base-Backbone interact. energy: 0.561
local terms energy: -263.718732
where:
bonds (distance) C4'-P energy: -64.045
bonds (distance) P-C4' energy: -46.596
flat angles C4'-P-C4' energy: -60.793
flat angles P-C4'-P energy: -46.178
tors. eta vs tors. theta energy: -46.106
Dist. restrs. and SS energy: 1.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -1234.599655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.599655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.915638 (E_RNA)
where:
Base-Base interactions energy: -873.145
where: short stacking energy: -372.808
Base-Backbone interact. energy: -1.160
local terms energy: -360.611314
where:
bonds (distance) C4'-P energy: -56.444
bonds (distance) P-C4' energy: -72.460
flat angles C4'-P-C4' energy: -78.665
flat angles P-C4'-P energy: -57.331
tors. eta vs tors. theta energy: -95.712
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -1196.228032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.228032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.761985 (E_RNA)
where:
Base-Base interactions energy: -857.227
where: short stacking energy: -348.442
Base-Backbone interact. energy: -0.672
local terms energy: -338.863169
where:
bonds (distance) C4'-P energy: -61.816
bonds (distance) P-C4' energy: -64.203
flat angles C4'-P-C4' energy: -65.789
flat angles P-C4'-P energy: -48.503
tors. eta vs tors. theta energy: -98.551
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -1179.922314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.922314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.224631 (E_RNA)
where:
Base-Base interactions energy: -819.234
where: short stacking energy: -331.293
Base-Backbone interact. energy: -3.105
local terms energy: -357.885137
where:
bonds (distance) C4'-P energy: -64.162
bonds (distance) P-C4' energy: -64.508
flat angles C4'-P-C4' energy: -74.733
flat angles P-C4'-P energy: -57.952
tors. eta vs tors. theta energy: -96.531
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -1074.726405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.726405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.000927 (E_RNA)
where:
Base-Base interactions energy: -750.742
where: short stacking energy: -320.450
Base-Backbone interact. energy: -2.130
local terms energy: -322.479474
where:
bonds (distance) C4'-P energy: -53.327
bonds (distance) P-C4' energy: -58.579
flat angles C4'-P-C4' energy: -74.836
flat angles P-C4'-P energy: -51.386
tors. eta vs tors. theta energy: -84.352
Dist. restrs. and SS energy: 0.275 (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: 1
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -956.579309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.579309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.126982 (E_RNA)
where:
Base-Base interactions energy: -644.944
where: short stacking energy: -270.841
Base-Backbone interact. energy: -1.846
local terms energy: -310.337211
where:
bonds (distance) C4'-P energy: -66.451
bonds (distance) P-C4' energy: -61.760
flat angles C4'-P-C4' energy: -73.135
flat angles P-C4'-P energy: -37.852
tors. eta vs tors. theta energy: -71.139
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -938.959878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.959878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.472681 (E_RNA)
where:
Base-Base interactions energy: -654.981
where: short stacking energy: -277.095
Base-Backbone interact. energy: -0.821
local terms energy: -283.670470
where:
bonds (distance) C4'-P energy: -66.176
bonds (distance) P-C4' energy: -48.866
flat angles C4'-P-C4' energy: -66.649
flat angles P-C4'-P energy: -39.034
tors. eta vs tors. theta energy: -62.946
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -834.114107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.114107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.376438 (E_RNA)
where:
Base-Base interactions energy: -555.237
where: short stacking energy: -236.444
Base-Backbone interact. energy: 0.185
local terms energy: -279.324728
where:
bonds (distance) C4'-P energy: -59.235
bonds (distance) P-C4' energy: -57.418
flat angles C4'-P-C4' energy: -65.082
flat angles P-C4'-P energy: -37.636
tors. eta vs tors. theta energy: -59.954
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -808.405213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.405213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.755697 (E_RNA)
where:
Base-Base interactions energy: -550.085
where: short stacking energy: -225.055
Base-Backbone interact. energy: -1.512
local terms energy: -257.158801
where:
bonds (distance) C4'-P energy: -54.324
bonds (distance) P-C4' energy: -52.921
flat angles C4'-P-C4' energy: -56.330
flat angles P-C4'-P energy: -39.683
tors. eta vs tors. theta energy: -53.900
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -807.968909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.968909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.548102 (E_RNA)
where:
Base-Base interactions energy: -537.564
where: short stacking energy: -234.058
Base-Backbone interact. energy: -1.217
local terms energy: -269.766847
where:
bonds (distance) C4'-P energy: -44.274
bonds (distance) P-C4' energy: -54.125
flat angles C4'-P-C4' energy: -72.492
flat angles P-C4'-P energy: -31.399
tors. eta vs tors. theta energy: -67.476
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -783.022218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.022218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.612859 (E_RNA)
where:
Base-Base interactions energy: -527.511
where: short stacking energy: -223.333
Base-Backbone interact. energy: -0.420
local terms energy: -255.682459
where:
bonds (distance) C4'-P energy: -50.475
bonds (distance) P-C4' energy: -60.927
flat angles C4'-P-C4' energy: -57.669
flat angles P-C4'-P energy: -38.167
tors. eta vs tors. theta energy: -48.445
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: 1, replica: 4
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -1225.652081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.652081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.881054 (E_RNA)
where:
Base-Base interactions energy: -874.455
where: short stacking energy: -358.167
Base-Backbone interact. energy: -1.547
local terms energy: -349.879694
where:
bonds (distance) C4'-P energy: -71.932
bonds (distance) P-C4' energy: -57.620
flat angles C4'-P-C4' energy: -79.997
flat angles P-C4'-P energy: -47.322
tors. eta vs tors. theta energy: -93.009
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -1169.940576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.940576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.083663 (E_RNA)
where:
Base-Base interactions energy: -823.535
where: short stacking energy: -316.887
Base-Backbone interact. energy: -1.703
local terms energy: -344.846399
where:
bonds (distance) C4'-P energy: -63.085
bonds (distance) P-C4' energy: -71.426
flat angles C4'-P-C4' energy: -71.222
flat angles P-C4'-P energy: -50.714
tors. eta vs tors. theta energy: -88.399
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -1163.716427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.716427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.150544 (E_RNA)
where:
Base-Base interactions energy: -838.896
where: short stacking energy: -347.797
Base-Backbone interact. energy: -1.319
local terms energy: -323.935864
where:
bonds (distance) C4'-P energy: -58.111
bonds (distance) P-C4' energy: -62.294
flat angles C4'-P-C4' energy: -68.552
flat angles P-C4'-P energy: -41.855
tors. eta vs tors. theta energy: -93.123
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -1011.715102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.715102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.981100 (E_RNA)
where:
Base-Base interactions energy: -698.681
where: short stacking energy: -305.469
Base-Backbone interact. energy: -0.933
local terms energy: -312.366760
where:
bonds (distance) C4'-P energy: -57.844
bonds (distance) P-C4' energy: -61.606
flat angles C4'-P-C4' energy: -67.464
flat angles P-C4'-P energy: -42.770
tors. eta vs tors. theta energy: -82.683
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -1041.299401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.299401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.685463 (E_RNA)
where:
Base-Base interactions energy: -717.350
where: short stacking energy: -291.369
Base-Backbone interact. energy: -0.243
local terms energy: -324.092045
where:
bonds (distance) C4'-P energy: -57.137
bonds (distance) P-C4' energy: -73.184
flat angles C4'-P-C4' energy: -68.501
flat angles P-C4'-P energy: -44.804
tors. eta vs tors. theta energy: -80.465
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -943.879426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.879426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.267265 (E_RNA)
where:
Base-Base interactions energy: -657.817
where: short stacking energy: -268.533
Base-Backbone interact. energy: -2.329
local terms energy: -284.121552
where:
bonds (distance) C4'-P energy: -55.520
bonds (distance) P-C4' energy: -62.421
flat angles C4'-P-C4' energy: -64.372
flat angles P-C4'-P energy: -40.175
tors. eta vs tors. theta energy: -61.634
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -831.204221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.204221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.501119 (E_RNA)
where:
Base-Base interactions energy: -544.942
where: short stacking energy: -244.333
Base-Backbone interact. energy: -0.446
local terms energy: -286.112849
where:
bonds (distance) C4'-P energy: -62.627
bonds (distance) P-C4' energy: -63.554
flat angles C4'-P-C4' energy: -53.866
flat angles P-C4'-P energy: -41.223
tors. eta vs tors. theta energy: -64.843
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -798.946301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.946301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.779296 (E_RNA)
where:
Base-Base interactions energy: -540.723
where: short stacking energy: -250.451
Base-Backbone interact. energy: -0.656
local terms energy: -258.400777
where:
bonds (distance) C4'-P energy: -58.832
bonds (distance) P-C4' energy: -45.789
flat angles C4'-P-C4' energy: -58.876
flat angles P-C4'-P energy: -40.186
tors. eta vs tors. theta energy: -54.718
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -797.973795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.973795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.189402 (E_RNA)
where:
Base-Base interactions energy: -523.606
where: short stacking energy: -218.181
Base-Backbone interact. energy: -1.845
local terms energy: -273.738276
where:
bonds (distance) C4'-P energy: -57.752
bonds (distance) P-C4' energy: -62.293
flat angles C4'-P-C4' energy: -54.705
flat angles P-C4'-P energy: -36.436
tors. eta vs tors. theta energy: -62.552
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -758.971618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.971618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.459592 (E_RNA)
where:
Base-Base interactions energy: -513.583
where: short stacking energy: -214.182
Base-Backbone interact. energy: 3.555
local terms energy: -249.431611
where:
bonds (distance) C4'-P energy: -50.624
bonds (distance) P-C4' energy: -49.318
flat angles C4'-P-C4' energy: -64.012
flat angles P-C4'-P energy: -40.769
tors. eta vs tors. theta energy: -44.708
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -1228.217183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.217183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.758360 (E_RNA)
where:
Base-Base interactions energy: -866.830
where: short stacking energy: -344.682
Base-Backbone interact. energy: -1.189
local terms energy: -360.877349
where:
bonds (distance) C4'-P energy: -67.347
bonds (distance) P-C4' energy: -70.232
flat angles C4'-P-C4' energy: -71.185
flat angles P-C4'-P energy: -58.599
tors. eta vs tors. theta energy: -93.515
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -1210.204965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.204965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.682344 (E_RNA)
where:
Base-Base interactions energy: -867.753
where: short stacking energy: -346.374
Base-Backbone interact. energy: -1.972
local terms energy: -340.957246
where:
bonds (distance) C4'-P energy: -60.941
bonds (distance) P-C4' energy: -66.016
flat angles C4'-P-C4' energy: -76.213
flat angles P-C4'-P energy: -50.090
tors. eta vs tors. theta energy: -87.697
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -1174.511543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.511543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.016726 (E_RNA)
where:
Base-Base interactions energy: -843.415
where: short stacking energy: -342.589
Base-Backbone interact. energy: -1.788
local terms energy: -329.813619
where:
bonds (distance) C4'-P energy: -64.428
bonds (distance) P-C4' energy: -62.092
flat angles C4'-P-C4' energy: -68.612
flat angles P-C4'-P energy: -42.571
tors. eta vs tors. theta energy: -92.111
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -1015.238451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.238451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.572728 (E_RNA)
where:
Base-Base interactions energy: -685.772
where: short stacking energy: -281.439
Base-Backbone interact. energy: 1.101
local terms energy: -330.901402
where:
bonds (distance) C4'-P energy: -68.438
bonds (distance) P-C4' energy: -61.127
flat angles C4'-P-C4' energy: -72.245
flat angles P-C4'-P energy: -51.168
tors. eta vs tors. theta energy: -77.923
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -1045.318033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.318033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.579092 (E_RNA)
where:
Base-Base interactions energy: -724.607
where: short stacking energy: -296.050
Base-Backbone interact. energy: 1.719
local terms energy: -322.691338
where:
bonds (distance) C4'-P energy: -56.765
bonds (distance) P-C4' energy: -70.121
flat angles C4'-P-C4' energy: -73.929
flat angles P-C4'-P energy: -49.714
tors. eta vs tors. theta energy: -72.163
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -905.205194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.205194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.296904 (E_RNA)
where:
Base-Base interactions energy: -599.651
where: short stacking energy: -254.201
Base-Backbone interact. energy: -2.214
local terms energy: -304.432112
where:
bonds (distance) C4'-P energy: -56.419
bonds (distance) P-C4' energy: -72.919
flat angles C4'-P-C4' energy: -61.262
flat angles P-C4'-P energy: -51.561
tors. eta vs tors. theta energy: -62.272
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -819.701578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.701578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.067188 (E_RNA)
where:
Base-Base interactions energy: -541.511
where: short stacking energy: -227.269
Base-Backbone interact. energy: -2.343
local terms energy: -276.213271
where:
bonds (distance) C4'-P energy: -58.457
bonds (distance) P-C4' energy: -61.477
flat angles C4'-P-C4' energy: -63.847
flat angles P-C4'-P energy: -47.174
tors. eta vs tors. theta energy: -45.259
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -829.619947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.619947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.795420 (E_RNA)
where:
Base-Base interactions energy: -557.322
where: short stacking energy: -216.220
Base-Backbone interact. energy: 2.257
local terms energy: -274.730913
where:
bonds (distance) C4'-P energy: -52.764
bonds (distance) P-C4' energy: -65.478
flat angles C4'-P-C4' energy: -65.818
flat angles P-C4'-P energy: -42.621
tors. eta vs tors. theta energy: -48.050
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -788.615356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.615356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.008034 (E_RNA)
where:
Base-Base interactions energy: -529.660
where: short stacking energy: -226.917
Base-Backbone interact. energy: -1.822
local terms energy: -258.526523
where:
bonds (distance) C4'-P energy: -55.436
bonds (distance) P-C4' energy: -52.464
flat angles C4'-P-C4' energy: -56.195
flat angles P-C4'-P energy: -33.683
tors. eta vs tors. theta energy: -60.749
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: 10, replica: 7
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -756.671359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.671359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.028963 (E_RNA)
where:
Base-Base interactions energy: -523.814
where: short stacking energy: -225.044
Base-Backbone interact. energy: -0.165
local terms energy: -233.049760
where:
bonds (distance) C4'-P energy: -49.666
bonds (distance) P-C4' energy: -56.870
flat angles C4'-P-C4' energy: -51.641
flat angles P-C4'-P energy: -21.675
tors. eta vs tors. theta energy: -53.198
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -1230.238367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.238367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.456730 (E_RNA)
where:
Base-Base interactions energy: -868.290
where: short stacking energy: -353.864
Base-Backbone interact. energy: -2.213
local terms energy: -359.954306
where:
bonds (distance) C4'-P energy: -63.520
bonds (distance) P-C4' energy: -68.048
flat angles C4'-P-C4' energy: -72.393
flat angles P-C4'-P energy: -59.148
tors. eta vs tors. theta energy: -96.845
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -1208.682038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.682038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.431102 (E_RNA)
where:
Base-Base interactions energy: -861.795
where: short stacking energy: -337.967
Base-Backbone interact. energy: -1.696
local terms energy: -345.940451
where:
bonds (distance) C4'-P energy: -60.997
bonds (distance) P-C4' energy: -62.762
flat angles C4'-P-C4' energy: -72.699
flat angles P-C4'-P energy: -52.261
tors. eta vs tors. theta energy: -97.222
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -1198.362903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.362903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.787276 (E_RNA)
where:
Base-Base interactions energy: -848.985
where: short stacking energy: -321.899
Base-Backbone interact. energy: -1.537
local terms energy: -348.265976
where:
bonds (distance) C4'-P energy: -63.992
bonds (distance) P-C4' energy: -72.735
flat angles C4'-P-C4' energy: -72.170
flat angles P-C4'-P energy: -48.656
tors. eta vs tors. theta energy: -90.712
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -1062.395589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.395589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.844530 (E_RNA)
where:
Base-Base interactions energy: -731.832
where: short stacking energy: -327.497
Base-Backbone interact. energy: -1.832
local terms energy: -329.180494
where:
bonds (distance) C4'-P energy: -56.539
bonds (distance) P-C4' energy: -63.715
flat angles C4'-P-C4' energy: -67.183
flat angles P-C4'-P energy: -42.038
tors. eta vs tors. theta energy: -99.706
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -1052.399144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.399144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.046789 (E_RNA)
where:
Base-Base interactions energy: -720.228
where: short stacking energy: -301.741
Base-Backbone interact. energy: -1.056
local terms energy: -331.763612
where:
bonds (distance) C4'-P energy: -60.569
bonds (distance) P-C4' energy: -56.389
flat angles C4'-P-C4' energy: -76.667
flat angles P-C4'-P energy: -51.529
tors. eta vs tors. theta energy: -86.610
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: 6, replica: 8
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -961.300859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.300859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.908624 (E_RNA)
where:
Base-Base interactions energy: -650.836
where: short stacking energy: -282.187
Base-Backbone interact. energy: 2.010
local terms energy: -313.082488
where:
bonds (distance) C4'-P energy: -72.223
bonds (distance) P-C4' energy: -58.141
flat angles C4'-P-C4' energy: -61.735
flat angles P-C4'-P energy: -46.402
tors. eta vs tors. theta energy: -74.582
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -845.851552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.851552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.790793 (E_RNA)
where:
Base-Base interactions energy: -553.973
where: short stacking energy: -258.201
Base-Backbone interact. energy: -1.624
local terms energy: -291.820240
where:
bonds (distance) C4'-P energy: -63.118
bonds (distance) P-C4' energy: -64.288
flat angles C4'-P-C4' energy: -54.830
flat angles P-C4'-P energy: -42.409
tors. eta vs tors. theta energy: -67.176
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -817.465744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.465744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.885568 (E_RNA)
where:
Base-Base interactions energy: -558.488
where: short stacking energy: -237.172
Base-Backbone interact. energy: 0.762
local terms energy: -260.159744
where:
bonds (distance) C4'-P energy: -50.878
bonds (distance) P-C4' energy: -64.739
flat angles C4'-P-C4' energy: -50.741
flat angles P-C4'-P energy: -43.483
tors. eta vs tors. theta energy: -50.319
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -774.503112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.503112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.013350 (E_RNA)
where:
Base-Base interactions energy: -527.957
where: short stacking energy: -234.059
Base-Backbone interact. energy: 1.465
local terms energy: -248.520869
where:
bonds (distance) C4'-P energy: -53.361
bonds (distance) P-C4' energy: -57.921
flat angles C4'-P-C4' energy: -42.273
flat angles P-C4'-P energy: -33.822
tors. eta vs tors. theta energy: -61.144
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -778.187526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.187526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.375640 (E_RNA)
where:
Base-Base interactions energy: -527.987
where: short stacking energy: -213.196
Base-Backbone interact. energy: -0.907
local terms energy: -250.722713
where:
bonds (distance) C4'-P energy: -43.833
bonds (distance) P-C4' energy: -63.756
flat angles C4'-P-C4' energy: -53.574
flat angles P-C4'-P energy: -36.817
tors. eta vs tors. theta energy: -52.744
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -1232.433616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.433616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.954997 (E_RNA)
where:
Base-Base interactions energy: -867.734
where: short stacking energy: -359.308
Base-Backbone interact. energy: -5.873
local terms energy: -359.348021
where:
bonds (distance) C4'-P energy: -65.940
bonds (distance) P-C4' energy: -70.281
flat angles C4'-P-C4' energy: -70.931
flat angles P-C4'-P energy: -54.123
tors. eta vs tors. theta energy: -98.073
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -1223.243025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.243025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.680770 (E_RNA)
where:
Base-Base interactions energy: -853.320
where: short stacking energy: -351.107
Base-Backbone interact. energy: 0.380
local terms energy: -370.741391
where:
bonds (distance) C4'-P energy: -67.967
bonds (distance) P-C4' energy: -71.722
flat angles C4'-P-C4' energy: -77.712
flat angles P-C4'-P energy: -56.019
tors. eta vs tors. theta energy: -97.321
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -1196.419697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.419697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.055805 (E_RNA)
where:
Base-Base interactions energy: -854.343
where: short stacking energy: -324.276
Base-Backbone interact. energy: -1.299
local terms energy: -341.413963
where:
bonds (distance) C4'-P energy: -54.482
bonds (distance) P-C4' energy: -56.446
flat angles C4'-P-C4' energy: -81.162
flat angles P-C4'-P energy: -52.020
tors. eta vs tors. theta energy: -97.305
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -1046.762508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.762508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.232757 (E_RNA)
where:
Base-Base interactions energy: -715.782
where: short stacking energy: -310.629
Base-Backbone interact. energy: -0.042
local terms energy: -331.813318
where:
bonds (distance) C4'-P energy: -63.772
bonds (distance) P-C4' energy: -59.613
flat angles C4'-P-C4' energy: -74.596
flat angles P-C4'-P energy: -50.284
tors. eta vs tors. theta energy: -83.548
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -1049.117146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.117146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.478899 (E_RNA)
where:
Base-Base interactions energy: -739.104
where: short stacking energy: -321.643
Base-Backbone interact. energy: -0.873
local terms energy: -309.501777
where:
bonds (distance) C4'-P energy: -64.192
bonds (distance) P-C4' energy: -49.444
flat angles C4'-P-C4' energy: -78.171
flat angles P-C4'-P energy: -42.833
tors. eta vs tors. theta energy: -74.862
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -980.648955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.648955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.911523 (E_RNA)
where:
Base-Base interactions energy: -685.654
where: short stacking energy: -284.464
Base-Backbone interact. energy: 0.620
local terms energy: -295.876920
where:
bonds (distance) C4'-P energy: -66.480
bonds (distance) P-C4' energy: -63.771
flat angles C4'-P-C4' energy: -55.683
flat angles P-C4'-P energy: -38.342
tors. eta vs tors. theta energy: -71.601
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -833.944349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.944349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.495276 (E_RNA)
where:
Base-Base interactions energy: -550.541
where: short stacking energy: -234.430
Base-Backbone interact. energy: -0.817
local terms energy: -283.137804
where:
bonds (distance) C4'-P energy: -60.562
bonds (distance) P-C4' energy: -68.846
flat angles C4'-P-C4' energy: -59.678
flat angles P-C4'-P energy: -36.967
tors. eta vs tors. theta energy: -57.085
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -817.501624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.501624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.863734 (E_RNA)
where:
Base-Base interactions energy: -539.058
where: short stacking energy: -248.954
Base-Backbone interact. energy: -1.658
local terms energy: -278.148221
where:
bonds (distance) C4'-P energy: -58.800
bonds (distance) P-C4' energy: -59.833
flat angles C4'-P-C4' energy: -68.981
flat angles P-C4'-P energy: -29.280
tors. eta vs tors. theta energy: -61.254
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: 9, replica: 7
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -800.091886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.091886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.726484 (E_RNA)
where:
Base-Base interactions energy: -529.671
where: short stacking energy: -226.221
Base-Backbone interact. energy: 2.212
local terms energy: -276.267451
where:
bonds (distance) C4'-P energy: -53.969
bonds (distance) P-C4' energy: -68.664
flat angles C4'-P-C4' energy: -65.389
flat angles P-C4'-P energy: -27.416
tors. eta vs tors. theta energy: -60.830
Dist. restrs. and SS energy: 3.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -770.438748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.438748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.782564 (E_RNA)
where:
Base-Base interactions energy: -522.754
where: short stacking energy: -220.107
Base-Backbone interact. energy: 3.094
local terms energy: -251.122342
where:
bonds (distance) C4'-P energy: -40.521
bonds (distance) P-C4' energy: -50.316
flat angles C4'-P-C4' energy: -62.526
flat angles P-C4'-P energy: -44.679
tors. eta vs tors. theta energy: -53.081
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -1231.624057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.624057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.797372 (E_RNA)
where:
Base-Base interactions energy: -864.516
where: short stacking energy: -352.634
Base-Backbone interact. energy: -3.129
local terms energy: -364.152423
where:
bonds (distance) C4'-P energy: -69.609
bonds (distance) P-C4' energy: -75.631
flat angles C4'-P-C4' energy: -70.791
flat angles P-C4'-P energy: -51.099
tors. eta vs tors. theta energy: -97.022
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -1234.391519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.391519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.907182 (E_RNA)
where:
Base-Base interactions energy: -880.484
where: short stacking energy: -360.393
Base-Backbone interact. energy: -2.514
local terms energy: -351.909186
where:
bonds (distance) C4'-P energy: -55.828
bonds (distance) P-C4' energy: -70.345
flat angles C4'-P-C4' energy: -77.889
flat angles P-C4'-P energy: -49.806
tors. eta vs tors. theta energy: -98.041
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -1184.060880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.060880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.504339 (E_RNA)
where:
Base-Base interactions energy: -823.526
where: short stacking energy: -342.760
Base-Backbone interact. energy: -0.785
local terms energy: -360.194113
where:
bonds (distance) C4'-P energy: -64.903
bonds (distance) P-C4' energy: -68.444
flat angles C4'-P-C4' energy: -72.740
flat angles P-C4'-P energy: -55.346
tors. eta vs tors. theta energy: -98.761
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -1033.944917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.944917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.490470 (E_RNA)
where:
Base-Base interactions energy: -696.957
where: short stacking energy: -291.456
Base-Backbone interact. energy: -0.466
local terms energy: -339.221197
where:
bonds (distance) C4'-P energy: -62.911
bonds (distance) P-C4' energy: -66.792
flat angles C4'-P-C4' energy: -82.202
flat angles P-C4'-P energy: -49.735
tors. eta vs tors. theta energy: -77.582
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -1034.769590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.769590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.980011 (E_RNA)
where:
Base-Base interactions energy: -728.455
where: short stacking energy: -308.147
Base-Backbone interact. energy: 0.436
local terms energy: -306.961506
where:
bonds (distance) C4'-P energy: -48.492
bonds (distance) P-C4' energy: -59.320
flat angles C4'-P-C4' energy: -66.717
flat angles P-C4'-P energy: -51.961
tors. eta vs tors. theta energy: -80.471
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -967.944887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.944887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.216452 (E_RNA)
where:
Base-Base interactions energy: -667.333
where: short stacking energy: -269.501
Base-Backbone interact. energy: -0.458
local terms energy: -300.425466
where:
bonds (distance) C4'-P energy: -49.106
bonds (distance) P-C4' energy: -69.997
flat angles C4'-P-C4' energy: -61.365
flat angles P-C4'-P energy: -53.434
tors. eta vs tors. theta energy: -66.524
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -808.881301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.881301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.547219 (E_RNA)
where:
Base-Base interactions energy: -533.855
where: short stacking energy: -237.731
Base-Backbone interact. energy: -0.291
local terms energy: -275.401093
where:
bonds (distance) C4'-P energy: -58.971
bonds (distance) P-C4' energy: -63.185
flat angles C4'-P-C4' energy: -60.606
flat angles P-C4'-P energy: -37.644
tors. eta vs tors. theta energy: -54.995
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -832.923363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.923363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.377320 (E_RNA)
where:
Base-Base interactions energy: -579.114
where: short stacking energy: -243.626
Base-Backbone interact. energy: -1.563
local terms energy: -252.700499
where:
bonds (distance) C4'-P energy: -51.654
bonds (distance) P-C4' energy: -47.314
flat angles C4'-P-C4' energy: -59.263
flat angles P-C4'-P energy: -35.970
tors. eta vs tors. theta energy: -58.499
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -767.081060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.081060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.454649 (E_RNA)
where:
Base-Base interactions energy: -543.180
where: short stacking energy: -234.882
Base-Backbone interact. energy: 0.402
local terms energy: -224.676463
where:
bonds (distance) C4'-P energy: -52.497
bonds (distance) P-C4' energy: -40.232
flat angles C4'-P-C4' energy: -62.737
flat angles P-C4'-P energy: -24.204
tors. eta vs tors. theta energy: -45.006
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -737.564718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.564718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.138532 (E_RNA)
where:
Base-Base interactions energy: -501.317
where: short stacking energy: -205.904
Base-Backbone interact. energy: 3.723
local terms energy: -240.544485
where:
bonds (distance) C4'-P energy: -56.480
bonds (distance) P-C4' energy: -48.952
flat angles C4'-P-C4' energy: -53.030
flat angles P-C4'-P energy: -32.582
tors. eta vs tors. theta energy: -49.501
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -1224.956609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.956609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.259763 (E_RNA)
where:
Base-Base interactions energy: -860.492
where: short stacking energy: -356.492
Base-Backbone interact. energy: -1.939
local terms energy: -362.828718
where:
bonds (distance) C4'-P energy: -61.668
bonds (distance) P-C4' energy: -73.460
flat angles C4'-P-C4' energy: -73.701
flat angles P-C4'-P energy: -47.362
tors. eta vs tors. theta energy: -106.637
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -1223.440711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.440711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.895483 (E_RNA)
where:
Base-Base interactions energy: -873.002
where: short stacking energy: -346.795
Base-Backbone interact. energy: 2.575
local terms energy: -353.468802
where:
bonds (distance) C4'-P energy: -60.322
bonds (distance) P-C4' energy: -72.041
flat angles C4'-P-C4' energy: -74.257
flat angles P-C4'-P energy: -46.297
tors. eta vs tors. theta energy: -100.552
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -1175.456626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.456626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.880746 (E_RNA)
where:
Base-Base interactions energy: -833.903
where: short stacking energy: -354.042
Base-Backbone interact. energy: -2.173
local terms energy: -339.804741
where:
bonds (distance) C4'-P energy: -67.227
bonds (distance) P-C4' energy: -57.854
flat angles C4'-P-C4' energy: -73.007
flat angles P-C4'-P energy: -43.842
tors. eta vs tors. theta energy: -97.874
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -1030.645311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.645311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.691076 (E_RNA)
where:
Base-Base interactions energy: -722.194
where: short stacking energy: -307.216
Base-Backbone interact. energy: -0.365
local terms energy: -309.359161
where:
bonds (distance) C4'-P energy: -61.444
bonds (distance) P-C4' energy: -59.760
flat angles C4'-P-C4' energy: -64.596
flat angles P-C4'-P energy: -39.803
tors. eta vs tors. theta energy: -83.756
Dist. restrs. and SS energy: 1.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -1064.100835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.100835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.700697 (E_RNA)
where:
Base-Base interactions energy: -748.045
where: short stacking energy: -313.365
Base-Backbone interact. energy: 0.907
local terms energy: -317.562834
where:
bonds (distance) C4'-P energy: -58.527
bonds (distance) P-C4' energy: -59.535
flat angles C4'-P-C4' energy: -71.641
flat angles P-C4'-P energy: -43.775
tors. eta vs tors. theta energy: -84.086
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -933.697597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.697597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.334624 (E_RNA)
where:
Base-Base interactions energy: -629.151
where: short stacking energy: -290.913
Base-Backbone interact. energy: -2.553
local terms energy: -302.630184
where:
bonds (distance) C4'-P energy: -52.545
bonds (distance) P-C4' energy: -51.938
flat angles C4'-P-C4' energy: -71.555
flat angles P-C4'-P energy: -38.650
tors. eta vs tors. theta energy: -87.942
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -854.300859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.300859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.785520 (E_RNA)
where:
Base-Base interactions energy: -562.030
where: short stacking energy: -239.313
Base-Backbone interact. energy: -1.980
local terms energy: -290.775377
where:
bonds (distance) C4'-P energy: -66.007
bonds (distance) P-C4' energy: -60.087
flat angles C4'-P-C4' energy: -61.141
flat angles P-C4'-P energy: -45.796
tors. eta vs tors. theta energy: -57.745
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -808.757673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.757673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.621450 (E_RNA)
where:
Base-Base interactions energy: -559.369
where: short stacking energy: -206.073
Base-Backbone interact. energy: -0.218
local terms energy: -250.034555
where:
bonds (distance) C4'-P energy: -53.831
bonds (distance) P-C4' energy: -56.694
flat angles C4'-P-C4' energy: -64.048
flat angles P-C4'-P energy: -32.664
tors. eta vs tors. theta energy: -42.797
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -784.581435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.581435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.123238 (E_RNA)
where:
Base-Base interactions energy: -534.808
where: short stacking energy: -223.829
Base-Backbone interact. energy: 1.129
local terms energy: -251.444803
where:
bonds (distance) C4'-P energy: -63.424
bonds (distance) P-C4' energy: -45.769
flat angles C4'-P-C4' energy: -52.766
flat angles P-C4'-P energy: -42.814
tors. eta vs tors. theta energy: -46.671
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -740.175490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.175490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.329447 (E_RNA)
where:
Base-Base interactions energy: -505.710
where: short stacking energy: -199.838
Base-Backbone interact. energy: -1.051
local terms energy: -234.756430
where:
bonds (distance) C4'-P energy: -51.685
bonds (distance) P-C4' energy: -56.349
flat angles C4'-P-C4' energy: -59.470
flat angles P-C4'-P energy: -27.019
tors. eta vs tors. theta energy: -40.234
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -1216.232146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.232146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.331244 (E_RNA)
where:
Base-Base interactions energy: -854.569
where: short stacking energy: -350.368
Base-Backbone interact. energy: -2.035
local terms energy: -359.727030
where:
bonds (distance) C4'-P energy: -67.922
bonds (distance) P-C4' energy: -66.700
flat angles C4'-P-C4' energy: -66.317
flat angles P-C4'-P energy: -60.102
tors. eta vs tors. theta energy: -98.686
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -1235.442719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.442719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.677478 (E_RNA)
where:
Base-Base interactions energy: -881.599
where: short stacking energy: -348.930
Base-Backbone interact. energy: 1.383
local terms energy: -355.461226
where:
bonds (distance) C4'-P energy: -65.565
bonds (distance) P-C4' energy: -67.391
flat angles C4'-P-C4' energy: -72.736
flat angles P-C4'-P energy: -56.619
tors. eta vs tors. theta energy: -93.150
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -1198.256449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.256449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.774882 (E_RNA)
where:
Base-Base interactions energy: -851.947
where: short stacking energy: -362.654
Base-Backbone interact. energy: -0.851
local terms energy: -345.976440
where:
bonds (distance) C4'-P energy: -68.261
bonds (distance) P-C4' energy: -54.555
flat angles C4'-P-C4' energy: -74.651
flat angles P-C4'-P energy: -48.282
tors. eta vs tors. theta energy: -100.228
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -1078.332663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.332663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.031985 (E_RNA)
where:
Base-Base interactions energy: -758.829
where: short stacking energy: -335.441
Base-Backbone interact. energy: 0.021
local terms energy: -320.223864
where:
bonds (distance) C4'-P energy: -49.791
bonds (distance) P-C4' energy: -57.109
flat angles C4'-P-C4' energy: -76.885
flat angles P-C4'-P energy: -48.759
tors. eta vs tors. theta energy: -87.680
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -981.870487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.870487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.480120 (E_RNA)
where:
Base-Base interactions energy: -689.518
where: short stacking energy: -293.407
Base-Backbone interact. energy: -0.356
local terms energy: -293.014806
where:
bonds (distance) C4'-P energy: -57.732
bonds (distance) P-C4' energy: -67.814
flat angles C4'-P-C4' energy: -54.303
flat angles P-C4'-P energy: -43.326
tors. eta vs tors. theta energy: -69.840
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -943.366881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.366881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.723025 (E_RNA)
where:
Base-Base interactions energy: -637.906
where: short stacking energy: -290.510
Base-Backbone interact. energy: -2.511
local terms energy: -303.306517
where:
bonds (distance) C4'-P energy: -70.499
bonds (distance) P-C4' energy: -57.757
flat angles C4'-P-C4' energy: -55.588
flat angles P-C4'-P energy: -46.604
tors. eta vs tors. theta energy: -72.859
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -902.150054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.150054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.480678 (E_RNA)
where:
Base-Base interactions energy: -628.472
where: short stacking energy: -262.694
Base-Backbone interact. energy: 0.196
local terms energy: -274.205488
where:
bonds (distance) C4'-P energy: -51.564
bonds (distance) P-C4' energy: -63.525
flat angles C4'-P-C4' energy: -52.524
flat angles P-C4'-P energy: -47.701
tors. eta vs tors. theta energy: -58.891
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -818.197972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.197972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.311555 (E_RNA)
where:
Base-Base interactions energy: -532.283
where: short stacking energy: -249.067
Base-Backbone interact. energy: 1.072
local terms energy: -288.524936
where:
bonds (distance) C4'-P energy: -61.057
bonds (distance) P-C4' energy: -54.431
flat angles C4'-P-C4' energy: -66.884
flat angles P-C4'-P energy: -43.146
tors. eta vs tors. theta energy: -63.007
Dist. restrs. and SS energy: 1.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -794.557085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.557085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.239734 (E_RNA)
where:
Base-Base interactions energy: -535.284
where: short stacking energy: -230.448
Base-Backbone interact. energy: 3.462
local terms energy: -263.417270
where:
bonds (distance) C4'-P energy: -47.363
bonds (distance) P-C4' energy: -50.395
flat angles C4'-P-C4' energy: -69.561
flat angles P-C4'-P energy: -38.809
tors. eta vs tors. theta energy: -57.289
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -765.009850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.009850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.918326 (E_RNA)
where:
Base-Base interactions energy: -521.984
where: short stacking energy: -226.439
Base-Backbone interact. energy: -0.217
local terms energy: -244.499000
where:
bonds (distance) C4'-P energy: -50.474
bonds (distance) P-C4' energy: -48.343
flat angles C4'-P-C4' energy: -62.031
flat angles P-C4'-P energy: -32.225
tors. eta vs tors. theta energy: -51.426
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -1269.188762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.188762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.688889 (E_RNA)
where:
Base-Base interactions energy: -926.235
where: short stacking energy: -366.573
Base-Backbone interact. energy: -0.874
local terms energy: -342.579501
where:
bonds (distance) C4'-P energy: -65.805
bonds (distance) P-C4' energy: -65.080
flat angles C4'-P-C4' energy: -72.072
flat angles P-C4'-P energy: -46.955
tors. eta vs tors. theta energy: -92.668
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -1186.365053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.365053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.739135 (E_RNA)
where:
Base-Base interactions energy: -818.661
where: short stacking energy: -332.750
Base-Backbone interact. energy: -1.749
local terms energy: -366.330043
where:
bonds (distance) C4'-P energy: -70.772
bonds (distance) P-C4' energy: -70.187
flat angles C4'-P-C4' energy: -77.972
flat angles P-C4'-P energy: -51.538
tors. eta vs tors. theta energy: -95.861
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -1174.202169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.202169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.843637 (E_RNA)
where:
Base-Base interactions energy: -826.877
where: short stacking energy: -333.472
Base-Backbone interact. energy: -0.407
local terms energy: -347.560203
where:
bonds (distance) C4'-P energy: -62.627
bonds (distance) P-C4' energy: -74.034
flat angles C4'-P-C4' energy: -66.609
flat angles P-C4'-P energy: -48.994
tors. eta vs tors. theta energy: -95.297
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -1066.616104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.616104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.024498 (E_RNA)
where:
Base-Base interactions energy: -746.200
where: short stacking energy: -309.434
Base-Backbone interact. energy: 1.393
local terms energy: -322.218118
where:
bonds (distance) C4'-P energy: -61.014
bonds (distance) P-C4' energy: -62.381
flat angles C4'-P-C4' energy: -69.067
flat angles P-C4'-P energy: -45.295
tors. eta vs tors. theta energy: -84.461
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -962.422182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.422182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.167338 (E_RNA)
where:
Base-Base interactions energy: -630.369
where: short stacking energy: -272.818
Base-Backbone interact. energy: -0.378
local terms energy: -332.420683
where:
bonds (distance) C4'-P energy: -65.163
bonds (distance) P-C4' energy: -59.501
flat angles C4'-P-C4' energy: -75.153
flat angles P-C4'-P energy: -52.530
tors. eta vs tors. theta energy: -80.073
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -954.578736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.578736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.028501 (E_RNA)
where:
Base-Base interactions energy: -655.093
where: short stacking energy: -277.555
Base-Backbone interact. energy: -0.276
local terms energy: -299.659177
where:
bonds (distance) C4'-P energy: -64.777
bonds (distance) P-C4' energy: -67.875
flat angles C4'-P-C4' energy: -49.780
flat angles P-C4'-P energy: -44.457
tors. eta vs tors. theta energy: -72.770
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -849.209015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.209015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.571121 (E_RNA)
where:
Base-Base interactions energy: -552.313
where: short stacking energy: -242.179
Base-Backbone interact. energy: -0.066
local terms energy: -297.191437
where:
bonds (distance) C4'-P energy: -67.088
bonds (distance) P-C4' energy: -53.107
flat angles C4'-P-C4' energy: -63.405
flat angles P-C4'-P energy: -50.621
tors. eta vs tors. theta energy: -62.969
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -868.761455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.761455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.909091 (E_RNA)
where:
Base-Base interactions energy: -585.549
where: short stacking energy: -246.633
Base-Backbone interact. energy: -2.058
local terms energy: -281.302086
where:
bonds (distance) C4'-P energy: -47.752
bonds (distance) P-C4' energy: -62.689
flat angles C4'-P-C4' energy: -68.594
flat angles P-C4'-P energy: -41.511
tors. eta vs tors. theta energy: -60.757
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -783.978022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.978022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.939713 (E_RNA)
where:
Base-Base interactions energy: -513.588
where: short stacking energy: -213.916
Base-Backbone interact. energy: 0.884
local terms energy: -272.235689
where:
bonds (distance) C4'-P energy: -54.067
bonds (distance) P-C4' energy: -51.944
flat angles C4'-P-C4' energy: -61.005
flat angles P-C4'-P energy: -46.489
tors. eta vs tors. theta energy: -58.731
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -750.026748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.026748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.449313 (E_RNA)
where:
Base-Base interactions energy: -487.819
where: short stacking energy: -204.891
Base-Backbone interact. energy: 0.473
local terms energy: -263.102732
where:
bonds (distance) C4'-P energy: -66.343
bonds (distance) P-C4' energy: -54.486
flat angles C4'-P-C4' energy: -60.512
flat angles P-C4'-P energy: -36.196
tors. eta vs tors. theta energy: -45.565
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -1282.557493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.557493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.900196 (E_RNA)
where:
Base-Base interactions energy: -920.635
where: short stacking energy: -374.235
Base-Backbone interact. energy: 4.483
local terms energy: -366.747381
where:
bonds (distance) C4'-P energy: -61.397
bonds (distance) P-C4' energy: -68.870
flat angles C4'-P-C4' energy: -81.077
flat angles P-C4'-P energy: -54.146
tors. eta vs tors. theta energy: -101.257
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -1178.479821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.479821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.551902 (E_RNA)
where:
Base-Base interactions energy: -819.607
where: short stacking energy: -333.122
Base-Backbone interact. energy: -0.538
local terms energy: -358.406316
where:
bonds (distance) C4'-P energy: -70.488
bonds (distance) P-C4' energy: -64.891
flat angles C4'-P-C4' energy: -80.305
flat angles P-C4'-P energy: -54.515
tors. eta vs tors. theta energy: -88.207
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -1202.192241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.192241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.461979 (E_RNA)
where:
Base-Base interactions energy: -841.899
where: short stacking energy: -355.949
Base-Backbone interact. energy: -1.553
local terms energy: -359.010437
where:
bonds (distance) C4'-P energy: -55.414
bonds (distance) P-C4' energy: -71.255
flat angles C4'-P-C4' energy: -81.450
flat angles P-C4'-P energy: -45.895
tors. eta vs tors. theta energy: -104.996
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -1059.924339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.924339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.372644 (E_RNA)
where:
Base-Base interactions energy: -727.319
where: short stacking energy: -305.178
Base-Backbone interact. energy: -2.504
local terms energy: -330.549018
where:
bonds (distance) C4'-P energy: -64.180
bonds (distance) P-C4' energy: -65.369
flat angles C4'-P-C4' energy: -65.962
flat angles P-C4'-P energy: -46.855
tors. eta vs tors. theta energy: -88.183
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -1004.420832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.420832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.838217 (E_RNA)
where:
Base-Base interactions energy: -687.481
where: short stacking energy: -306.427
Base-Backbone interact. energy: -1.060
local terms energy: -316.297396
where:
bonds (distance) C4'-P energy: -51.010
bonds (distance) P-C4' energy: -66.646
flat angles C4'-P-C4' energy: -75.418
flat angles P-C4'-P energy: -47.093
tors. eta vs tors. theta energy: -76.131
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -957.484986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.484986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.732570 (E_RNA)
where:
Base-Base interactions energy: -652.758
where: short stacking energy: -284.598
Base-Backbone interact. energy: -1.417
local terms energy: -303.556954
where:
bonds (distance) C4'-P energy: -62.154
bonds (distance) P-C4' energy: -55.029
flat angles C4'-P-C4' energy: -60.641
flat angles P-C4'-P energy: -47.515
tors. eta vs tors. theta energy: -78.218
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -832.682897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.682897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.533829 (E_RNA)
where:
Base-Base interactions energy: -535.368
where: short stacking energy: -240.043
Base-Backbone interact. energy: -0.436
local terms energy: -297.729694
where:
bonds (distance) C4'-P energy: -59.017
bonds (distance) P-C4' energy: -70.052
flat angles C4'-P-C4' energy: -60.610
flat angles P-C4'-P energy: -47.417
tors. eta vs tors. theta energy: -60.633
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -827.254393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.254393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.660958 (E_RNA)
where:
Base-Base interactions energy: -541.667
where: short stacking energy: -237.603
Base-Backbone interact. energy: -1.226
local terms energy: -284.768410
where:
bonds (distance) C4'-P energy: -63.388
bonds (distance) P-C4' energy: -63.110
flat angles C4'-P-C4' energy: -63.591
flat angles P-C4'-P energy: -36.701
tors. eta vs tors. theta energy: -57.979
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -831.357561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.357561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.737896 (E_RNA)
where:
Base-Base interactions energy: -558.644
where: short stacking energy: -228.269
Base-Backbone interact. energy: 1.328
local terms energy: -274.421343
where:
bonds (distance) C4'-P energy: -49.229
bonds (distance) P-C4' energy: -59.271
flat angles C4'-P-C4' energy: -64.971
flat angles P-C4'-P energy: -46.712
tors. eta vs tors. theta energy: -54.237
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -772.727958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.727958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.925449 (E_RNA)
where:
Base-Base interactions energy: -515.700
where: short stacking energy: -223.506
Base-Backbone interact. energy: -0.609
local terms energy: -257.616618
where:
bonds (distance) C4'-P energy: -54.976
bonds (distance) P-C4' energy: -46.695
flat angles C4'-P-C4' energy: -66.546
flat angles P-C4'-P energy: -37.796
tors. eta vs tors. theta energy: -51.604
Dist. restrs. and SS energy: 1.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -1290.875486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.875486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.342472 (E_RNA)
where:
Base-Base interactions energy: -930.723
where: short stacking energy: -369.803
Base-Backbone interact. energy: -0.219
local terms energy: -360.400989
where:
bonds (distance) C4'-P energy: -65.118
bonds (distance) P-C4' energy: -67.175
flat angles C4'-P-C4' energy: -81.718
flat angles P-C4'-P energy: -50.563
tors. eta vs tors. theta energy: -95.827
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -1191.003053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.003053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.298217 (E_RNA)
where:
Base-Base interactions energy: -846.853
where: short stacking energy: -341.753
Base-Backbone interact. energy: -1.579
local terms energy: -342.866715
where:
bonds (distance) C4'-P energy: -57.309
bonds (distance) P-C4' energy: -65.742
flat angles C4'-P-C4' energy: -79.385
flat angles P-C4'-P energy: -47.373
tors. eta vs tors. theta energy: -93.058
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -1195.847015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.847015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.209132 (E_RNA)
where:
Base-Base interactions energy: -851.243
where: short stacking energy: -362.395
Base-Backbone interact. energy: 1.990
local terms energy: -346.955719
where:
bonds (distance) C4'-P energy: -58.851
bonds (distance) P-C4' energy: -62.663
flat angles C4'-P-C4' energy: -74.102
flat angles P-C4'-P energy: -57.873
tors. eta vs tors. theta energy: -93.467
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -1084.852101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.852101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.371147 (E_RNA)
where:
Base-Base interactions energy: -744.545
where: short stacking energy: -319.157
Base-Backbone interact. energy: -2.312
local terms energy: -338.513751
where:
bonds (distance) C4'-P energy: -55.596
bonds (distance) P-C4' energy: -71.633
flat angles C4'-P-C4' energy: -70.496
flat angles P-C4'-P energy: -55.231
tors. eta vs tors. theta energy: -85.558
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -991.926284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.926284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.198839 (E_RNA)
where:
Base-Base interactions energy: -670.961
where: short stacking energy: -283.845
Base-Backbone interact. energy: -0.971
local terms energy: -321.266468
where:
bonds (distance) C4'-P energy: -63.896
bonds (distance) P-C4' energy: -67.747
flat angles C4'-P-C4' energy: -64.096
flat angles P-C4'-P energy: -44.676
tors. eta vs tors. theta energy: -80.851
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: 6, replica: 8
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -920.044474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.044474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.052793 (E_RNA)
where:
Base-Base interactions energy: -617.102
where: short stacking energy: -255.593
Base-Backbone interact. energy: -0.313
local terms energy: -303.637919
where:
bonds (distance) C4'-P energy: -64.729
bonds (distance) P-C4' energy: -61.088
flat angles C4'-P-C4' energy: -72.942
flat angles P-C4'-P energy: -41.154
tors. eta vs tors. theta energy: -63.725
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -836.603727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.603727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.852097 (E_RNA)
where:
Base-Base interactions energy: -567.049
where: short stacking energy: -244.579
Base-Backbone interact. energy: 2.795
local terms energy: -273.597553
where:
bonds (distance) C4'-P energy: -63.833
bonds (distance) P-C4' energy: -55.324
flat angles C4'-P-C4' energy: -67.102
flat angles P-C4'-P energy: -40.403
tors. eta vs tors. theta energy: -46.936
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: 8, replica: 6
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -817.784336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.784336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.202785 (E_RNA)
where:
Base-Base interactions energy: -545.487
where: short stacking energy: -229.448
Base-Backbone interact. energy: 3.721
local terms energy: -276.436886
where:
bonds (distance) C4'-P energy: -66.493
bonds (distance) P-C4' energy: -64.986
flat angles C4'-P-C4' energy: -60.478
flat angles P-C4'-P energy: -37.683
tors. eta vs tors. theta energy: -46.797
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -854.237202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.237202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.725669 (E_RNA)
where:
Base-Base interactions energy: -601.102
where: short stacking energy: -253.564
Base-Backbone interact. energy: -1.019
local terms energy: -252.604832
where:
bonds (distance) C4'-P energy: -56.010
bonds (distance) P-C4' energy: -50.661
flat angles C4'-P-C4' energy: -49.147
flat angles P-C4'-P energy: -35.419
tors. eta vs tors. theta energy: -61.368
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -798.866918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.866918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.436789 (E_RNA)
where:
Base-Base interactions energy: -541.039
where: short stacking energy: -238.874
Base-Backbone interact. energy: 0.616
local terms energy: -260.802499
where:
bonds (distance) C4'-P energy: -42.570
bonds (distance) P-C4' energy: -62.018
flat angles C4'-P-C4' energy: -59.542
flat angles P-C4'-P energy: -36.615
tors. eta vs tors. theta energy: -60.057
Dist. restrs. and SS energy: 1.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -1265.346399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.346399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.010605 (E_RNA)
where:
Base-Base interactions energy: -909.485
where: short stacking energy: -367.423
Base-Backbone interact. energy: 5.615
local terms energy: -362.140431
where:
bonds (distance) C4'-P energy: -67.916
bonds (distance) P-C4' energy: -75.986
flat angles C4'-P-C4' energy: -66.104
flat angles P-C4'-P energy: -51.686
tors. eta vs tors. theta energy: -100.448
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -1246.514135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.514135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.783817 (E_RNA)
where:
Base-Base interactions energy: -891.749
where: short stacking energy: -357.013
Base-Backbone interact. energy: -3.061
local terms energy: -352.974112
where:
bonds (distance) C4'-P energy: -66.574
bonds (distance) P-C4' energy: -58.407
flat angles C4'-P-C4' energy: -78.551
flat angles P-C4'-P energy: -48.871
tors. eta vs tors. theta energy: -100.571
Dist. restrs. and SS energy: 1.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -1199.250622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.250622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.369524 (E_RNA)
where:
Base-Base interactions energy: -845.165
where: short stacking energy: -346.002
Base-Backbone interact. energy: -1.203
local terms energy: -353.001176
where:
bonds (distance) C4'-P energy: -65.404
bonds (distance) P-C4' energy: -60.678
flat angles C4'-P-C4' energy: -69.070
flat angles P-C4'-P energy: -56.892
tors. eta vs tors. theta energy: -100.957
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -1069.587416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.587416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.875388 (E_RNA)
where:
Base-Base interactions energy: -755.078
where: short stacking energy: -321.248
Base-Backbone interact. energy: -0.017
local terms energy: -314.780803
where:
bonds (distance) C4'-P energy: -58.286
bonds (distance) P-C4' energy: -56.900
flat angles C4'-P-C4' energy: -64.378
flat angles P-C4'-P energy: -48.805
tors. eta vs tors. theta energy: -86.412
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -935.325463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.325463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.404657 (E_RNA)
where:
Base-Base interactions energy: -643.752
where: short stacking energy: -282.281
Base-Backbone interact. energy: 0.381
local terms energy: -294.404332
where:
bonds (distance) C4'-P energy: -58.479
bonds (distance) P-C4' energy: -61.675
flat angles C4'-P-C4' energy: -62.687
flat angles P-C4'-P energy: -47.098
tors. eta vs tors. theta energy: -64.464
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -888.901603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.901603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.236538 (E_RNA)
where:
Base-Base interactions energy: -605.011
where: short stacking energy: -251.929
Base-Backbone interact. energy: -1.928
local terms energy: -283.213102
where:
bonds (distance) C4'-P energy: -59.260
bonds (distance) P-C4' energy: -53.485
flat angles C4'-P-C4' energy: -67.065
flat angles P-C4'-P energy: -39.856
tors. eta vs tors. theta energy: -63.547
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -848.970206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.970206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.464232 (E_RNA)
where:
Base-Base interactions energy: -550.440
where: short stacking energy: -262.354
Base-Backbone interact. energy: 0.950
local terms energy: -299.974310
where:
bonds (distance) C4'-P energy: -67.390
bonds (distance) P-C4' energy: -61.471
flat angles C4'-P-C4' energy: -70.151
flat angles P-C4'-P energy: -41.000
tors. eta vs tors. theta energy: -59.961
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -880.115780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.115780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.134128 (E_RNA)
where:
Base-Base interactions energy: -606.376
where: short stacking energy: -256.136
Base-Backbone interact. energy: -0.100
local terms energy: -274.657266
where:
bonds (distance) C4'-P energy: -43.201
bonds (distance) P-C4' energy: -59.218
flat angles C4'-P-C4' energy: -68.552
flat angles P-C4'-P energy: -40.864
tors. eta vs tors. theta energy: -62.823
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -816.328462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.328462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.050972 (E_RNA)
where:
Base-Base interactions energy: -551.268
where: short stacking energy: -260.355
Base-Backbone interact. energy: -2.077
local terms energy: -263.706323
where:
bonds (distance) C4'-P energy: -54.553
bonds (distance) P-C4' energy: -53.761
flat angles C4'-P-C4' energy: -64.360
flat angles P-C4'-P energy: -31.763
tors. eta vs tors. theta energy: -59.270
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -759.143562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.143562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.356756 (E_RNA)
where:
Base-Base interactions energy: -490.825
where: short stacking energy: -210.896
Base-Backbone interact. energy: 4.510
local terms energy: -274.042242
where:
bonds (distance) C4'-P energy: -60.235
bonds (distance) P-C4' energy: -55.491
flat angles C4'-P-C4' energy: -64.732
flat angles P-C4'-P energy: -43.623
tors. eta vs tors. theta energy: -49.961
Dist. restrs. and SS energy: 1.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -1256.852988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.852988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.068415 (E_RNA)
where:
Base-Base interactions energy: -904.050
where: short stacking energy: -354.748
Base-Backbone interact. energy: -0.548
local terms energy: -352.470121
where:
bonds (distance) C4'-P energy: -65.884
bonds (distance) P-C4' energy: -68.275
flat angles C4'-P-C4' energy: -67.697
flat angles P-C4'-P energy: -48.324
tors. eta vs tors. theta energy: -102.290
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -1221.888527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.888527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.286911 (E_RNA)
where:
Base-Base interactions energy: -856.322
where: short stacking energy: -343.807
Base-Backbone interact. energy: -0.804
local terms energy: -365.160682
where:
bonds (distance) C4'-P energy: -66.885
bonds (distance) P-C4' energy: -63.266
flat angles C4'-P-C4' energy: -74.456
flat angles P-C4'-P energy: -57.305
tors. eta vs tors. theta energy: -103.247
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -1161.743542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.743542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.763224 (E_RNA)
where:
Base-Base interactions energy: -816.330
where: short stacking energy: -341.339
Base-Backbone interact. energy: -0.172
local terms energy: -346.261380
where:
bonds (distance) C4'-P energy: -67.659
bonds (distance) P-C4' energy: -61.560
flat angles C4'-P-C4' energy: -75.555
flat angles P-C4'-P energy: -49.088
tors. eta vs tors. theta energy: -92.399
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -1093.907924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.907924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.352780 (E_RNA)
where:
Base-Base interactions energy: -760.126
where: short stacking energy: -319.587
Base-Backbone interact. energy: 1.365
local terms energy: -335.591566
where:
bonds (distance) C4'-P energy: -66.999
bonds (distance) P-C4' energy: -66.622
flat angles C4'-P-C4' energy: -69.591
flat angles P-C4'-P energy: -46.376
tors. eta vs tors. theta energy: -86.003
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -951.924951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.924951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.021194 (E_RNA)
where:
Base-Base interactions energy: -644.379
where: short stacking energy: -269.776
Base-Backbone interact. energy: 0.173
local terms energy: -308.927906
where:
bonds (distance) C4'-P energy: -57.422
bonds (distance) P-C4' energy: -60.866
flat angles C4'-P-C4' energy: -70.463
flat angles P-C4'-P energy: -49.788
tors. eta vs tors. theta energy: -70.390
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -890.673755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.673755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.947692 (E_RNA)
where:
Base-Base interactions energy: -611.084
where: short stacking energy: -250.191
Base-Backbone interact. energy: 0.215
local terms energy: -280.078530
where:
bonds (distance) C4'-P energy: -43.906
bonds (distance) P-C4' energy: -60.374
flat angles C4'-P-C4' energy: -63.379
flat angles P-C4'-P energy: -52.267
tors. eta vs tors. theta energy: -60.152
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -886.757238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.757238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.261552 (E_RNA)
where:
Base-Base interactions energy: -617.841
where: short stacking energy: -254.471
Base-Backbone interact. energy: 2.433
local terms energy: -271.853098
where:
bonds (distance) C4'-P energy: -56.292
bonds (distance) P-C4' energy: -49.532
flat angles C4'-P-C4' energy: -63.669
flat angles P-C4'-P energy: -40.683
tors. eta vs tors. theta energy: -61.677
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -803.148261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.148261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.961429 (E_RNA)
where:
Base-Base interactions energy: -523.646
where: short stacking energy: -217.726
Base-Backbone interact. energy: -1.317
local terms energy: -278.998232
where:
bonds (distance) C4'-P energy: -60.342
bonds (distance) P-C4' energy: -61.409
flat angles C4'-P-C4' energy: -70.756
flat angles P-C4'-P energy: -42.610
tors. eta vs tors. theta energy: -43.881
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -782.776718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.776718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.412645 (E_RNA)
where:
Base-Base interactions energy: -524.290
where: short stacking energy: -223.085
Base-Backbone interact. energy: -0.005
local terms energy: -259.263467
where:
bonds (distance) C4'-P energy: -57.053
bonds (distance) P-C4' energy: -54.221
flat angles C4'-P-C4' energy: -58.071
flat angles P-C4'-P energy: -40.300
tors. eta vs tors. theta energy: -49.619
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -782.296067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.296067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.795688 (E_RNA)
where:
Base-Base interactions energy: -530.407
where: short stacking energy: -238.214
Base-Backbone interact. energy: -0.531
local terms energy: -251.907369
where:
bonds (distance) C4'-P energy: -56.987
bonds (distance) P-C4' energy: -48.646
flat angles C4'-P-C4' energy: -53.306
flat angles P-C4'-P energy: -31.983
tors. eta vs tors. theta energy: -60.985
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -1272.372293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.372293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.805336 (E_RNA)
where:
Base-Base interactions energy: -904.861
where: short stacking energy: -364.159
Base-Backbone interact. energy: -0.839
local terms energy: -367.104540
where:
bonds (distance) C4'-P energy: -66.707
bonds (distance) P-C4' energy: -72.922
flat angles C4'-P-C4' energy: -75.420
flat angles P-C4'-P energy: -51.288
tors. eta vs tors. theta energy: -100.768
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -1187.948596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.948596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.877668 (E_RNA)
where:
Base-Base interactions energy: -837.028
where: short stacking energy: -357.175
Base-Backbone interact. energy: 1.910
local terms energy: -353.759973
where:
bonds (distance) C4'-P energy: -63.983
bonds (distance) P-C4' energy: -63.370
flat angles C4'-P-C4' energy: -77.966
flat angles P-C4'-P energy: -51.357
tors. eta vs tors. theta energy: -97.083
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -1175.749983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.749983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.070752 (E_RNA)
where:
Base-Base interactions energy: -839.020
where: short stacking energy: -325.069
Base-Backbone interact. energy: -1.145
local terms energy: -335.906012
where:
bonds (distance) C4'-P energy: -62.994
bonds (distance) P-C4' energy: -65.667
flat angles C4'-P-C4' energy: -73.163
flat angles P-C4'-P energy: -40.499
tors. eta vs tors. theta energy: -93.582
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -1069.786426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.786426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.370907 (E_RNA)
where:
Base-Base interactions energy: -715.665
where: short stacking energy: -322.604
Base-Backbone interact. energy: -0.392
local terms energy: -354.313912
where:
bonds (distance) C4'-P energy: -65.090
bonds (distance) P-C4' energy: -70.378
flat angles C4'-P-C4' energy: -74.089
flat angles P-C4'-P energy: -52.217
tors. eta vs tors. theta energy: -92.540
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -969.690579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.690579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.003482 (E_RNA)
where:
Base-Base interactions energy: -679.905
where: short stacking energy: -291.794
Base-Backbone interact. energy: -1.507
local terms energy: -288.650906
where:
bonds (distance) C4'-P energy: -54.770
bonds (distance) P-C4' energy: -49.566
flat angles C4'-P-C4' energy: -62.254
flat angles P-C4'-P energy: -51.136
tors. eta vs tors. theta energy: -70.925
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -948.334823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.334823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.094233 (E_RNA)
where:
Base-Base interactions energy: -663.177
where: short stacking energy: -281.705
Base-Backbone interact. energy: -1.890
local terms energy: -284.027705
where:
bonds (distance) C4'-P energy: -60.481
bonds (distance) P-C4' energy: -44.718
flat angles C4'-P-C4' energy: -66.439
flat angles P-C4'-P energy: -34.236
tors. eta vs tors. theta energy: -78.154
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -894.529948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.529948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.729379 (E_RNA)
where:
Base-Base interactions energy: -615.990
where: short stacking energy: -270.237
Base-Backbone interact. energy: -2.787
local terms energy: -276.951920
where:
bonds (distance) C4'-P energy: -57.973
bonds (distance) P-C4' energy: -44.012
flat angles C4'-P-C4' energy: -60.662
flat angles P-C4'-P energy: -50.025
tors. eta vs tors. theta energy: -64.280
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -810.335096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.335096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.803858 (E_RNA)
where:
Base-Base interactions energy: -548.110
where: short stacking energy: -227.238
Base-Backbone interact. energy: -1.347
local terms energy: -261.346122
where:
bonds (distance) C4'-P energy: -48.860
bonds (distance) P-C4' energy: -60.722
flat angles C4'-P-C4' energy: -70.425
flat angles P-C4'-P energy: -33.806
tors. eta vs tors. theta energy: -47.534
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -793.386598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.386598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.146578 (E_RNA)
where:
Base-Base interactions energy: -530.156
where: short stacking energy: -228.926
Base-Backbone interact. energy: -0.743
local terms energy: -263.247521
where:
bonds (distance) C4'-P energy: -60.296
bonds (distance) P-C4' energy: -51.406
flat angles C4'-P-C4' energy: -62.461
flat angles P-C4'-P energy: -34.972
tors. eta vs tors. theta energy: -54.113
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -756.647829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.647829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.681033 (E_RNA)
where:
Base-Base interactions energy: -497.767
where: short stacking energy: -219.283
Base-Backbone interact. energy: 0.041
local terms energy: -261.013703
where:
bonds (distance) C4'-P energy: -44.241
bonds (distance) P-C4' energy: -67.634
flat angles C4'-P-C4' energy: -61.191
flat angles P-C4'-P energy: -40.491
tors. eta vs tors. theta energy: -47.457
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -1247.395183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.395183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.825234 (E_RNA)
where:
Base-Base interactions energy: -889.104
where: short stacking energy: -351.638
Base-Backbone interact. energy: -0.497
local terms energy: -358.223881
where:
bonds (distance) C4'-P energy: -64.490
bonds (distance) P-C4' energy: -72.097
flat angles C4'-P-C4' energy: -76.959
flat angles P-C4'-P energy: -55.133
tors. eta vs tors. theta energy: -89.545
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -1174.445476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.445476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.810357 (E_RNA)
where:
Base-Base interactions energy: -819.540
where: short stacking energy: -326.216
Base-Backbone interact. energy: -0.513
local terms energy: -354.757120
where:
bonds (distance) C4'-P energy: -62.963
bonds (distance) P-C4' energy: -73.882
flat angles C4'-P-C4' energy: -72.524
flat angles P-C4'-P energy: -47.140
tors. eta vs tors. theta energy: -98.248
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -1163.792654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.792654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.334851 (E_RNA)
where:
Base-Base interactions energy: -806.868
where: short stacking energy: -329.266
Base-Backbone interact. energy: -1.754
local terms energy: -355.713646
where:
bonds (distance) C4'-P energy: -70.312
bonds (distance) P-C4' energy: -68.663
flat angles C4'-P-C4' energy: -79.095
flat angles P-C4'-P energy: -51.020
tors. eta vs tors. theta energy: -86.624
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -1071.765309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.765309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.257793 (E_RNA)
where:
Base-Base interactions energy: -735.278
where: short stacking energy: -310.862
Base-Backbone interact. energy: -1.570
local terms energy: -335.409541
where:
bonds (distance) C4'-P energy: -56.962
bonds (distance) P-C4' energy: -60.378
flat angles C4'-P-C4' energy: -82.984
flat angles P-C4'-P energy: -49.145
tors. eta vs tors. theta energy: -85.941
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -955.333005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.333005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.628541 (E_RNA)
where:
Base-Base interactions energy: -648.049
where: short stacking energy: -290.372
Base-Backbone interact. energy: -1.054
local terms energy: -306.525347
where:
bonds (distance) C4'-P energy: -55.517
bonds (distance) P-C4' energy: -61.605
flat angles C4'-P-C4' energy: -62.620
flat angles P-C4'-P energy: -52.709
tors. eta vs tors. theta energy: -74.075
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -912.013024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.013024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.233230 (E_RNA)
where:
Base-Base interactions energy: -619.658
where: short stacking energy: -266.447
Base-Backbone interact. energy: -1.560
local terms energy: -291.015669
where:
bonds (distance) C4'-P energy: -53.303
bonds (distance) P-C4' energy: -54.569
flat angles C4'-P-C4' energy: -74.043
flat angles P-C4'-P energy: -46.861
tors. eta vs tors. theta energy: -62.238
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -906.681539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.681539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.072158 (E_RNA)
where:
Base-Base interactions energy: -613.958
where: short stacking energy: -273.739
Base-Backbone interact. energy: 0.232
local terms energy: -293.346016
where:
bonds (distance) C4'-P energy: -53.984
bonds (distance) P-C4' energy: -63.361
flat angles C4'-P-C4' energy: -63.575
flat angles P-C4'-P energy: -39.564
tors. eta vs tors. theta energy: -72.862
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -828.738534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.738534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.832063 (E_RNA)
where:
Base-Base interactions energy: -551.129
where: short stacking energy: -243.988
Base-Backbone interact. energy: -1.374
local terms energy: -277.328616
where:
bonds (distance) C4'-P energy: -49.939
bonds (distance) P-C4' energy: -67.939
flat angles C4'-P-C4' energy: -62.155
flat angles P-C4'-P energy: -35.832
tors. eta vs tors. theta energy: -61.463
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -790.276624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.276624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.948598 (E_RNA)
where:
Base-Base interactions energy: -536.719
where: short stacking energy: -228.153
Base-Backbone interact. energy: -0.890
local terms energy: -253.339427
where:
bonds (distance) C4'-P energy: -54.051
bonds (distance) P-C4' energy: -58.453
flat angles C4'-P-C4' energy: -48.283
flat angles P-C4'-P energy: -43.733
tors. eta vs tors. theta energy: -48.818
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -755.488914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.488914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.445113 (E_RNA)
where:
Base-Base interactions energy: -527.978
where: short stacking energy: -219.186
Base-Backbone interact. energy: -0.541
local terms energy: -227.926320
where:
bonds (distance) C4'-P energy: -58.140
bonds (distance) P-C4' energy: -36.181
flat angles C4'-P-C4' energy: -58.941
flat angles P-C4'-P energy: -27.226
tors. eta vs tors. theta energy: -47.439
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: 1, replica: 4
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -1235.913615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.913615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.999395 (E_RNA)
where:
Base-Base interactions energy: -877.661
where: short stacking energy: -344.347
Base-Backbone interact. energy: -0.566
local terms energy: -357.772669
where:
bonds (distance) C4'-P energy: -64.690
bonds (distance) P-C4' energy: -70.359
flat angles C4'-P-C4' energy: -75.927
flat angles P-C4'-P energy: -48.502
tors. eta vs tors. theta energy: -98.295
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -1159.973691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.973691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.978438 (E_RNA)
where:
Base-Base interactions energy: -808.400
where: short stacking energy: -325.061
Base-Backbone interact. energy: 2.426
local terms energy: -355.436923
where:
bonds (distance) C4'-P energy: -66.304
bonds (distance) P-C4' energy: -73.029
flat angles C4'-P-C4' energy: -66.269
flat angles P-C4'-P energy: -53.467
tors. eta vs tors. theta energy: -96.368
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -1150.902034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.902034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.402761 (E_RNA)
where:
Base-Base interactions energy: -818.120
where: short stacking energy: -327.418
Base-Backbone interact. energy: 2.700
local terms energy: -335.982608
where:
bonds (distance) C4'-P energy: -57.599
bonds (distance) P-C4' energy: -61.454
flat angles C4'-P-C4' energy: -74.052
flat angles P-C4'-P energy: -57.135
tors. eta vs tors. theta energy: -85.743
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -1045.529316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.529316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.766111 (E_RNA)
where:
Base-Base interactions energy: -708.615
where: short stacking energy: -304.171
Base-Backbone interact. energy: -1.363
local terms energy: -335.788389
where:
bonds (distance) C4'-P energy: -65.114
bonds (distance) P-C4' energy: -79.526
flat angles C4'-P-C4' energy: -68.923
flat angles P-C4'-P energy: -44.291
tors. eta vs tors. theta energy: -77.934
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -952.441833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.441833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.974600 (E_RNA)
where:
Base-Base interactions energy: -630.108
where: short stacking energy: -268.864
Base-Backbone interact. energy: -0.629
local terms energy: -322.237340
where:
bonds (distance) C4'-P energy: -58.328
bonds (distance) P-C4' energy: -67.128
flat angles C4'-P-C4' energy: -71.856
flat angles P-C4'-P energy: -49.112
tors. eta vs tors. theta energy: -75.814
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -940.951733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.951733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.317966 (E_RNA)
where:
Base-Base interactions energy: -639.683
where: short stacking energy: -266.653
Base-Backbone interact. energy: -1.377
local terms energy: -300.258038
where:
bonds (distance) C4'-P energy: -61.304
bonds (distance) P-C4' energy: -69.126
flat angles C4'-P-C4' energy: -61.941
flat angles P-C4'-P energy: -39.581
tors. eta vs tors. theta energy: -68.307
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -899.679656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.679656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.111944 (E_RNA)
where:
Base-Base interactions energy: -622.960
where: short stacking energy: -265.154
Base-Backbone interact. energy: -1.171
local terms energy: -276.178968
where:
bonds (distance) C4'-P energy: -48.599
bonds (distance) P-C4' energy: -55.193
flat angles C4'-P-C4' energy: -69.260
flat angles P-C4'-P energy: -39.124
tors. eta vs tors. theta energy: -64.003
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -817.686873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.686873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.393280 (E_RNA)
where:
Base-Base interactions energy: -519.244
where: short stacking energy: -225.372
Base-Backbone interact. energy: -0.538
local terms energy: -298.611069
where:
bonds (distance) C4'-P energy: -65.603
bonds (distance) P-C4' energy: -59.600
flat angles C4'-P-C4' energy: -69.440
flat angles P-C4'-P energy: -41.742
tors. eta vs tors. theta energy: -62.227
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -773.873045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.873045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.342954 (E_RNA)
where:
Base-Base interactions energy: -506.880
where: short stacking energy: -208.676
Base-Backbone interact. energy: -0.234
local terms energy: -267.228555
where:
bonds (distance) C4'-P energy: -46.726
bonds (distance) P-C4' energy: -59.831
flat angles C4'-P-C4' energy: -63.539
flat angles P-C4'-P energy: -42.614
tors. eta vs tors. theta energy: -54.518
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -775.031895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.031895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.450889 (E_RNA)
where:
Base-Base interactions energy: -518.485
where: short stacking energy: -229.353
Base-Backbone interact. energy: 1.791
local terms energy: -258.757038
where:
bonds (distance) C4'-P energy: -57.031
bonds (distance) P-C4' energy: -56.326
flat angles C4'-P-C4' energy: -56.813
flat angles P-C4'-P energy: -36.922
tors. eta vs tors. theta energy: -51.665
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -1251.480418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.480418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.948177 (E_RNA)
where:
Base-Base interactions energy: -901.381
where: short stacking energy: -363.189
Base-Backbone interact. energy: -1.589
local terms energy: -348.978487
where:
bonds (distance) C4'-P energy: -60.654
bonds (distance) P-C4' energy: -62.166
flat angles C4'-P-C4' energy: -76.650
flat angles P-C4'-P energy: -53.416
tors. eta vs tors. theta energy: -96.092
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -1180.091094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.091094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.279232 (E_RNA)
where:
Base-Base interactions energy: -842.894
where: short stacking energy: -339.050
Base-Backbone interact. energy: -1.963
local terms energy: -336.422062
where:
bonds (distance) C4'-P energy: -63.749
bonds (distance) P-C4' energy: -62.864
flat angles C4'-P-C4' energy: -69.749
flat angles P-C4'-P energy: -49.995
tors. eta vs tors. theta energy: -90.065
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -1174.301549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.301549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.233344 (E_RNA)
where:
Base-Base interactions energy: -832.298
where: short stacking energy: -347.850
Base-Backbone interact. energy: -1.515
local terms energy: -341.420496
where:
bonds (distance) C4'-P energy: -59.945
bonds (distance) P-C4' energy: -64.379
flat angles C4'-P-C4' energy: -70.753
flat angles P-C4'-P energy: -47.747
tors. eta vs tors. theta energy: -98.596
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: 4, replica: 2
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -1052.949408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.949408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.871796 (E_RNA)
where:
Base-Base interactions energy: -736.031
where: short stacking energy: -293.292
Base-Backbone interact. energy: -0.716
local terms energy: -317.124310
where:
bonds (distance) C4'-P energy: -57.246
bonds (distance) P-C4' energy: -67.282
flat angles C4'-P-C4' energy: -65.868
flat angles P-C4'-P energy: -42.667
tors. eta vs tors. theta energy: -84.061
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -989.669670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.669670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.387018 (E_RNA)
where:
Base-Base interactions energy: -655.121
where: short stacking energy: -284.980
Base-Backbone interact. energy: -0.322
local terms energy: -334.944060
where:
bonds (distance) C4'-P energy: -59.722
bonds (distance) P-C4' energy: -66.621
flat angles C4'-P-C4' energy: -69.641
flat angles P-C4'-P energy: -55.671
tors. eta vs tors. theta energy: -83.290
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -910.665887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.665887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.079213 (E_RNA)
where:
Base-Base interactions energy: -619.006
where: short stacking energy: -266.845
Base-Backbone interact. energy: -1.485
local terms energy: -290.588899
where:
bonds (distance) C4'-P energy: -62.770
bonds (distance) P-C4' energy: -62.461
flat angles C4'-P-C4' energy: -70.662
flat angles P-C4'-P energy: -41.025
tors. eta vs tors. theta energy: -53.671
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -879.923687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.923687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.584227 (E_RNA)
where:
Base-Base interactions energy: -574.843
where: short stacking energy: -236.058
Base-Backbone interact. energy: -0.757
local terms energy: -304.984163
where:
bonds (distance) C4'-P energy: -64.776
bonds (distance) P-C4' energy: -71.013
flat angles C4'-P-C4' energy: -65.895
flat angles P-C4'-P energy: -43.957
tors. eta vs tors. theta energy: -59.344
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -808.289176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.289176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.861155 (E_RNA)
where:
Base-Base interactions energy: -547.986
where: short stacking energy: -235.435
Base-Backbone interact. energy: 0.806
local terms energy: -261.681536
where:
bonds (distance) C4'-P energy: -53.136
bonds (distance) P-C4' energy: -57.399
flat angles C4'-P-C4' energy: -54.738
flat angles P-C4'-P energy: -47.412
tors. eta vs tors. theta energy: -48.996
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -801.372948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.372948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.391054 (E_RNA)
where:
Base-Base interactions energy: -534.892
where: short stacking energy: -239.473
Base-Backbone interact. energy: -0.513
local terms energy: -266.986550
where:
bonds (distance) C4'-P energy: -47.824
bonds (distance) P-C4' energy: -60.310
flat angles C4'-P-C4' energy: -60.398
flat angles P-C4'-P energy: -41.509
tors. eta vs tors. theta energy: -56.946
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: 10, replica: 7
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -777.842109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.842109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.240765 (E_RNA)
where:
Base-Base interactions energy: -511.468
where: short stacking energy: -222.448
Base-Backbone interact. energy: -0.474
local terms energy: -266.298794
where:
bonds (distance) C4'-P energy: -62.778
bonds (distance) P-C4' energy: -60.214
flat angles C4'-P-C4' energy: -56.804
flat angles P-C4'-P energy: -31.613
tors. eta vs tors. theta energy: -54.890
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -1262.007863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.007863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.597257 (E_RNA)
where:
Base-Base interactions energy: -901.097
where: short stacking energy: -360.989
Base-Backbone interact. energy: -0.970
local terms energy: -360.531179
where:
bonds (distance) C4'-P energy: -72.768
bonds (distance) P-C4' energy: -62.915
flat angles C4'-P-C4' energy: -76.521
flat angles P-C4'-P energy: -54.673
tors. eta vs tors. theta energy: -93.655
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -1185.365656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.365656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.659918 (E_RNA)
where:
Base-Base interactions energy: -839.725
where: short stacking energy: -319.203
Base-Backbone interact. energy: -1.257
local terms energy: -344.678811
where:
bonds (distance) C4'-P energy: -55.075
bonds (distance) P-C4' energy: -70.531
flat angles C4'-P-C4' energy: -72.750
flat angles P-C4'-P energy: -53.915
tors. eta vs tors. theta energy: -92.409
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -1155.994596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.994596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.115023 (E_RNA)
where:
Base-Base interactions energy: -800.226
where: short stacking energy: -326.296
Base-Backbone interact. energy: -0.650
local terms energy: -355.239075
where:
bonds (distance) C4'-P energy: -65.757
bonds (distance) P-C4' energy: -73.245
flat angles C4'-P-C4' energy: -76.104
flat angles P-C4'-P energy: -53.537
tors. eta vs tors. theta energy: -86.597
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -1085.693292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.693292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.592153 (E_RNA)
where:
Base-Base interactions energy: -756.174
where: short stacking energy: -301.520
Base-Backbone interact. energy: -1.026
local terms energy: -329.392075
where:
bonds (distance) C4'-P energy: -58.846
bonds (distance) P-C4' energy: -74.524
flat angles C4'-P-C4' energy: -72.706
flat angles P-C4'-P energy: -45.324
tors. eta vs tors. theta energy: -77.992
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -972.811558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.811558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.399876 (E_RNA)
where:
Base-Base interactions energy: -659.629
where: short stacking energy: -283.640
Base-Backbone interact. energy: -0.699
local terms energy: -313.072562
where:
bonds (distance) C4'-P energy: -54.273
bonds (distance) P-C4' energy: -73.796
flat angles C4'-P-C4' energy: -60.067
flat angles P-C4'-P energy: -44.146
tors. eta vs tors. theta energy: -80.790
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -902.522429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.522429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.663230 (E_RNA)
where:
Base-Base interactions energy: -595.489
where: short stacking energy: -253.714
Base-Backbone interact. energy: 0.425
local terms energy: -307.599870
where:
bonds (distance) C4'-P energy: -65.793
bonds (distance) P-C4' energy: -57.282
flat angles C4'-P-C4' energy: -69.287
flat angles P-C4'-P energy: -49.743
tors. eta vs tors. theta energy: -65.495
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -875.667273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.667273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.116434 (E_RNA)
where:
Base-Base interactions energy: -587.476
where: short stacking energy: -237.879
Base-Backbone interact. energy: -1.304
local terms energy: -289.017599
where:
bonds (distance) C4'-P energy: -57.725
bonds (distance) P-C4' energy: -67.438
flat angles C4'-P-C4' energy: -68.552
flat angles P-C4'-P energy: -34.495
tors. eta vs tors. theta energy: -60.808
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -824.396576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.396576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.999722 (E_RNA)
where:
Base-Base interactions energy: -563.459
where: short stacking energy: -246.023
Base-Backbone interact. energy: -1.030
local terms energy: -260.510504
where:
bonds (distance) C4'-P energy: -59.643
bonds (distance) P-C4' energy: -55.525
flat angles C4'-P-C4' energy: -56.414
flat angles P-C4'-P energy: -34.470
tors. eta vs tors. theta energy: -54.458
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -801.913913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.913913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.486802 (E_RNA)
where:
Base-Base interactions energy: -544.328
where: short stacking energy: -241.117
Base-Backbone interact. energy: -1.206
local terms energy: -256.952314
where:
bonds (distance) C4'-P energy: -50.776
bonds (distance) P-C4' energy: -61.673
flat angles C4'-P-C4' energy: -60.194
flat angles P-C4'-P energy: -24.591
tors. eta vs tors. theta energy: -59.718
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -780.950635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.950635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.638450 (E_RNA)
where:
Base-Base interactions energy: -528.064
where: short stacking energy: -223.992
Base-Backbone interact. energy: 1.468
local terms energy: -255.243126
where:
bonds (distance) C4'-P energy: -46.665
bonds (distance) P-C4' energy: -52.061
flat angles C4'-P-C4' energy: -54.682
flat angles P-C4'-P energy: -49.503
tors. eta vs tors. theta energy: -52.333
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -1275.748210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.748210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.978771 (E_RNA)
where:
Base-Base interactions energy: -916.222
where: short stacking energy: -371.447
Base-Backbone interact. energy: -1.642
local terms energy: -358.115354
where:
bonds (distance) C4'-P energy: -61.976
bonds (distance) P-C4' energy: -67.052
flat angles C4'-P-C4' energy: -71.492
flat angles P-C4'-P energy: -55.728
tors. eta vs tors. theta energy: -101.867
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -1223.528889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.528889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.899430 (E_RNA)
where:
Base-Base interactions energy: -875.672
where: short stacking energy: -355.345
Base-Backbone interact. energy: -2.417
local terms energy: -345.881024
where:
bonds (distance) C4'-P energy: -59.857
bonds (distance) P-C4' energy: -58.274
flat angles C4'-P-C4' energy: -74.522
flat angles P-C4'-P energy: -53.255
tors. eta vs tors. theta energy: -99.973
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -1169.134651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.134651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.306648 (E_RNA)
where:
Base-Base interactions energy: -833.363
where: short stacking energy: -352.362
Base-Backbone interact. energy: -0.832
local terms energy: -335.112178
where:
bonds (distance) C4'-P energy: -52.402
bonds (distance) P-C4' energy: -60.320
flat angles C4'-P-C4' energy: -76.984
flat angles P-C4'-P energy: -54.672
tors. eta vs tors. theta energy: -90.734
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -1068.164324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.164324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.432166 (E_RNA)
where:
Base-Base interactions energy: -749.195
where: short stacking energy: -312.264
Base-Backbone interact. energy: -0.932
local terms energy: -318.305093
where:
bonds (distance) C4'-P energy: -59.630
bonds (distance) P-C4' energy: -62.390
flat angles C4'-P-C4' energy: -77.289
flat angles P-C4'-P energy: -37.673
tors. eta vs tors. theta energy: -81.322
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -1000.016449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.016449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.182164 (E_RNA)
where:
Base-Base interactions energy: -683.612
where: short stacking energy: -297.232
Base-Backbone interact. energy: -0.503
local terms energy: -316.067685
where:
bonds (distance) C4'-P energy: -62.179
bonds (distance) P-C4' energy: -61.702
flat angles C4'-P-C4' energy: -71.780
flat angles P-C4'-P energy: -46.849
tors. eta vs tors. theta energy: -73.557
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -915.654468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.654468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.341970 (E_RNA)
where:
Base-Base interactions energy: -612.643
where: short stacking energy: -257.061
Base-Backbone interact. energy: 1.556
local terms energy: -305.255005
where:
bonds (distance) C4'-P energy: -58.950
bonds (distance) P-C4' energy: -60.515
flat angles C4'-P-C4' energy: -75.719
flat angles P-C4'-P energy: -46.787
tors. eta vs tors. theta energy: -63.283
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -890.930728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.930728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.597453 (E_RNA)
where:
Base-Base interactions energy: -628.660
where: short stacking energy: -265.048
Base-Backbone interact. energy: -1.561
local terms energy: -261.376393
where:
bonds (distance) C4'-P energy: -58.689
bonds (distance) P-C4' energy: -47.186
flat angles C4'-P-C4' energy: -56.396
flat angles P-C4'-P energy: -36.132
tors. eta vs tors. theta energy: -62.973
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -798.989286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.989286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.915073 (E_RNA)
where:
Base-Base interactions energy: -543.040
where: short stacking energy: -229.674
Base-Backbone interact. energy: 2.194
local terms energy: -259.068915
where:
bonds (distance) C4'-P energy: -49.762
bonds (distance) P-C4' energy: -65.803
flat angles C4'-P-C4' energy: -58.710
flat angles P-C4'-P energy: -36.500
tors. eta vs tors. theta energy: -48.294
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -765.042656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.042656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.698513 (E_RNA)
where:
Base-Base interactions energy: -514.983
where: short stacking energy: -201.196
Base-Backbone interact. energy: -0.798
local terms energy: -250.780702
where:
bonds (distance) C4'-P energy: -54.533
bonds (distance) P-C4' energy: -53.284
flat angles C4'-P-C4' energy: -60.799
flat angles P-C4'-P energy: -33.049
tors. eta vs tors. theta energy: -49.116
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -775.988793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.988793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.238222 (E_RNA)
where:
Base-Base interactions energy: -533.609
where: short stacking energy: -225.279
Base-Backbone interact. energy: 1.116
local terms energy: -244.745426
where:
bonds (distance) C4'-P energy: -41.987
bonds (distance) P-C4' energy: -50.996
flat angles C4'-P-C4' energy: -55.683
flat angles P-C4'-P energy: -40.113
tors. eta vs tors. theta energy: -55.967
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -1262.230269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.230269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.615682 (E_RNA)
where:
Base-Base interactions energy: -914.531
where: short stacking energy: -358.248
Base-Backbone interact. energy: -1.516
local terms energy: -346.890150
where:
bonds (distance) C4'-P energy: -55.758
bonds (distance) P-C4' energy: -75.550
flat angles C4'-P-C4' energy: -70.350
flat angles P-C4'-P energy: -52.959
tors. eta vs tors. theta energy: -92.273
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -1193.650488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.650488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.828963 (E_RNA)
where:
Base-Base interactions energy: -843.694
where: short stacking energy: -354.061
Base-Backbone interact. energy: -1.025
local terms energy: -349.109575
where:
bonds (distance) C4'-P energy: -67.043
bonds (distance) P-C4' energy: -66.815
flat angles C4'-P-C4' energy: -73.622
flat angles P-C4'-P energy: -47.776
tors. eta vs tors. theta energy: -93.854
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -1186.866825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.866825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.708247 (E_RNA)
where:
Base-Base interactions energy: -832.076
where: short stacking energy: -323.800
Base-Backbone interact. energy: -1.654
local terms energy: -356.055734
where:
bonds (distance) C4'-P energy: -58.573
bonds (distance) P-C4' energy: -66.888
flat angles C4'-P-C4' energy: -76.619
flat angles P-C4'-P energy: -54.363
tors. eta vs tors. theta energy: -99.613
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.078 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -1036.658073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.658073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.944357 (E_RNA)
where:
Base-Base interactions energy: -721.802
where: short stacking energy: -292.783
Base-Backbone interact. energy: -2.123
local terms energy: -313.020130
where:
bonds (distance) C4'-P energy: -58.440
bonds (distance) P-C4' energy: -55.527
flat angles C4'-P-C4' energy: -73.074
flat angles P-C4'-P energy: -47.445
tors. eta vs tors. theta energy: -78.535
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -964.499539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.499539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.847608 (E_RNA)
where:
Base-Base interactions energy: -663.230
where: short stacking energy: -283.887
Base-Backbone interact. energy: -1.608
local terms energy: -300.009409
where:
bonds (distance) C4'-P energy: -47.538
bonds (distance) P-C4' energy: -65.963
flat angles C4'-P-C4' energy: -65.264
flat angles P-C4'-P energy: -43.402
tors. eta vs tors. theta energy: -77.843
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -906.055629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.055629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.724923 (E_RNA)
where:
Base-Base interactions energy: -605.818
where: short stacking energy: -265.899
Base-Backbone interact. energy: -0.881
local terms energy: -300.025934
where:
bonds (distance) C4'-P energy: -57.275
bonds (distance) P-C4' energy: -65.677
flat angles C4'-P-C4' energy: -55.789
flat angles P-C4'-P energy: -51.157
tors. eta vs tors. theta energy: -70.127
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -885.209592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.209592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.659328 (E_RNA)
where:
Base-Base interactions energy: -589.675
where: short stacking energy: -255.272
Base-Backbone interact. energy: -0.652
local terms energy: -295.331663
where:
bonds (distance) C4'-P energy: -57.590
bonds (distance) P-C4' energy: -70.557
flat angles C4'-P-C4' energy: -55.945
flat angles P-C4'-P energy: -43.581
tors. eta vs tors. theta energy: -67.660
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -798.714709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.714709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.519642 (E_RNA)
where:
Base-Base interactions energy: -537.751
where: short stacking energy: -215.854
Base-Backbone interact. energy: -1.981
local terms energy: -259.787495
where:
bonds (distance) C4'-P energy: -59.739
bonds (distance) P-C4' energy: -63.315
flat angles C4'-P-C4' energy: -67.079
flat angles P-C4'-P energy: -30.187
tors. eta vs tors. theta energy: -39.468
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -800.788274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.788274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.591229 (E_RNA)
where:
Base-Base interactions energy: -538.587
where: short stacking energy: -238.757
Base-Backbone interact. energy: 1.717
local terms energy: -264.721161
where:
bonds (distance) C4'-P energy: -69.586
bonds (distance) P-C4' energy: -56.313
flat angles C4'-P-C4' energy: -38.204
flat angles P-C4'-P energy: -46.965
tors. eta vs tors. theta energy: -53.654
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -775.026786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.026786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.561245 (E_RNA)
where:
Base-Base interactions energy: -499.282
where: short stacking energy: -209.264
Base-Backbone interact. energy: 1.663
local terms energy: -277.942087
where:
bonds (distance) C4'-P energy: -57.104
bonds (distance) P-C4' energy: -61.020
flat angles C4'-P-C4' energy: -59.581
flat angles P-C4'-P energy: -42.687
tors. eta vs tors. theta energy: -57.550
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -1250.498373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.498373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.176668 (E_RNA)
where:
Base-Base interactions energy: -902.221
where: short stacking energy: -340.535
Base-Backbone interact. energy: -0.170
local terms energy: -348.785204
where:
bonds (distance) C4'-P energy: -63.885
bonds (distance) P-C4' energy: -68.858
flat angles C4'-P-C4' energy: -68.165
flat angles P-C4'-P energy: -51.396
tors. eta vs tors. theta energy: -96.482
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -1183.885849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.885849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.082727 (E_RNA)
where:
Base-Base interactions energy: -850.400
where: short stacking energy: -352.386
Base-Backbone interact. energy: 1.138
local terms energy: -334.821318
where:
bonds (distance) C4'-P energy: -58.271
bonds (distance) P-C4' energy: -68.162
flat angles C4'-P-C4' energy: -70.384
flat angles P-C4'-P energy: -49.884
tors. eta vs tors. theta energy: -88.120
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -1176.080416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.080416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.109155 (E_RNA)
where:
Base-Base interactions energy: -846.534
where: short stacking energy: -343.508
Base-Backbone interact. energy: -1.432
local terms energy: -329.142943
where:
bonds (distance) C4'-P energy: -49.094
bonds (distance) P-C4' energy: -65.346
flat angles C4'-P-C4' energy: -77.498
flat angles P-C4'-P energy: -47.612
tors. eta vs tors. theta energy: -89.593
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -1066.301179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.301179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.878454 (E_RNA)
where:
Base-Base interactions energy: -745.002
where: short stacking energy: -304.427
Base-Backbone interact. energy: -4.107
local terms energy: -317.769977
where:
bonds (distance) C4'-P energy: -51.335
bonds (distance) P-C4' energy: -64.572
flat angles C4'-P-C4' energy: -71.196
flat angles P-C4'-P energy: -48.010
tors. eta vs tors. theta energy: -82.657
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -941.168001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.168001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.476013 (E_RNA)
where:
Base-Base interactions energy: -646.330
where: short stacking energy: -280.945
Base-Backbone interact. energy: 1.321
local terms energy: -296.466299
where:
bonds (distance) C4'-P energy: -64.499
bonds (distance) P-C4' energy: -62.911
flat angles C4'-P-C4' energy: -65.673
flat angles P-C4'-P energy: -39.895
tors. eta vs tors. theta energy: -63.488
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -884.732724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.732724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.259665 (E_RNA)
where:
Base-Base interactions energy: -585.926
where: short stacking energy: -264.035
Base-Backbone interact. energy: 1.808
local terms energy: -301.610631
where:
bonds (distance) C4'-P energy: -47.177
bonds (distance) P-C4' energy: -61.240
flat angles C4'-P-C4' energy: -76.822
flat angles P-C4'-P energy: -47.536
tors. eta vs tors. theta energy: -68.836
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -907.636740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.636740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.610908 (E_RNA)
where:
Base-Base interactions energy: -605.865
where: short stacking energy: -268.711
Base-Backbone interact. energy: -0.291
local terms energy: -302.454796
where:
bonds (distance) C4'-P energy: -62.052
bonds (distance) P-C4' energy: -63.578
flat angles C4'-P-C4' energy: -62.130
flat angles P-C4'-P energy: -41.799
tors. eta vs tors. theta energy: -72.896
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -812.574269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.574269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.050410 (E_RNA)
where:
Base-Base interactions energy: -555.173
where: short stacking energy: -231.248
Base-Backbone interact. energy: 1.582
local terms energy: -259.459551
where:
bonds (distance) C4'-P energy: -50.514
bonds (distance) P-C4' energy: -65.765
flat angles C4'-P-C4' energy: -61.009
flat angles P-C4'-P energy: -38.138
tors. eta vs tors. theta energy: -44.034
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -781.367389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.367389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.412826 (E_RNA)
where:
Base-Base interactions energy: -523.944
where: short stacking energy: -224.906
Base-Backbone interact. energy: 1.783
local terms energy: -260.252139
where:
bonds (distance) C4'-P energy: -46.777
bonds (distance) P-C4' energy: -56.386
flat angles C4'-P-C4' energy: -61.132
flat angles P-C4'-P energy: -43.195
tors. eta vs tors. theta energy: -52.762
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: 10, replica: 9
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -772.614788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.614788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.159148 (E_RNA)
where:
Base-Base interactions energy: -534.196
where: short stacking energy: -244.173
Base-Backbone interact. energy: 2.095
local terms energy: -241.399768
where:
bonds (distance) C4'-P energy: -41.494
bonds (distance) P-C4' energy: -52.068
flat angles C4'-P-C4' energy: -62.732
flat angles P-C4'-P energy: -35.787
tors. eta vs tors. theta energy: -49.318
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -1264.943719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.943719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.342920 (E_RNA)
where:
Base-Base interactions energy: -895.196
where: short stacking energy: -362.324
Base-Backbone interact. energy: -0.130
local terms energy: -370.016893
where:
bonds (distance) C4'-P energy: -61.153
bonds (distance) P-C4' energy: -72.278
flat angles C4'-P-C4' energy: -80.263
flat angles P-C4'-P energy: -54.868
tors. eta vs tors. theta energy: -101.455
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -1203.823173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.823173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.138787 (E_RNA)
where:
Base-Base interactions energy: -840.478
where: short stacking energy: -356.050
Base-Backbone interact. energy: -0.072
local terms energy: -363.589481
where:
bonds (distance) C4'-P energy: -63.662
bonds (distance) P-C4' energy: -68.290
flat angles C4'-P-C4' energy: -66.022
flat angles P-C4'-P energy: -57.932
tors. eta vs tors. theta energy: -107.683
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -1181.617497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.617497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.833624 (E_RNA)
where:
Base-Base interactions energy: -844.996
where: short stacking energy: -325.431
Base-Backbone interact. energy: -1.901
local terms energy: -335.033242
where:
bonds (distance) C4'-P energy: -57.557
bonds (distance) P-C4' energy: -68.353
flat angles C4'-P-C4' energy: -69.666
flat angles P-C4'-P energy: -47.277
tors. eta vs tors. theta energy: -92.181
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -1077.502021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.502021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.784790 (E_RNA)
where:
Base-Base interactions energy: -753.908
where: short stacking energy: -307.170
Base-Backbone interact. energy: -1.359
local terms energy: -322.517592
where:
bonds (distance) C4'-P energy: -65.777
bonds (distance) P-C4' energy: -67.202
flat angles C4'-P-C4' energy: -73.538
flat angles P-C4'-P energy: -32.488
tors. eta vs tors. theta energy: -83.512
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -915.794353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.794353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.258792 (E_RNA)
where:
Base-Base interactions energy: -626.152
where: short stacking energy: -273.432
Base-Backbone interact. energy: -0.724
local terms energy: -289.383233
where:
bonds (distance) C4'-P energy: -63.182
bonds (distance) P-C4' energy: -52.937
flat angles C4'-P-C4' energy: -61.603
flat angles P-C4'-P energy: -42.086
tors. eta vs tors. theta energy: -69.576
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -903.104377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.104377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.708843 (E_RNA)
where:
Base-Base interactions energy: -609.508
where: short stacking energy: -268.531
Base-Backbone interact. energy: -1.262
local terms energy: -295.103656
where:
bonds (distance) C4'-P energy: -57.569
bonds (distance) P-C4' energy: -50.195
flat angles C4'-P-C4' energy: -60.816
flat angles P-C4'-P energy: -46.798
tors. eta vs tors. theta energy: -79.725
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.164 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -906.174349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.174349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.470225 (E_RNA)
where:
Base-Base interactions energy: -617.154
where: short stacking energy: -249.759
Base-Backbone interact. energy: -1.203
local terms energy: -288.112679
where:
bonds (distance) C4'-P energy: -58.442
bonds (distance) P-C4' energy: -66.829
flat angles C4'-P-C4' energy: -62.605
flat angles P-C4'-P energy: -42.617
tors. eta vs tors. theta energy: -57.620
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -821.289832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.289832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.695142 (E_RNA)
where:
Base-Base interactions energy: -536.541
where: short stacking energy: -235.082
Base-Backbone interact. energy: 4.093
local terms energy: -289.247535
where:
bonds (distance) C4'-P energy: -64.890
bonds (distance) P-C4' energy: -56.136
flat angles C4'-P-C4' energy: -70.328
flat angles P-C4'-P energy: -41.846
tors. eta vs tors. theta energy: -56.047
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -788.485387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.485387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.334619 (E_RNA)
where:
Base-Base interactions energy: -541.458
where: short stacking energy: -241.753
Base-Backbone interact. energy: -0.597
local terms energy: -247.361226
where:
bonds (distance) C4'-P energy: -60.067
bonds (distance) P-C4' energy: -51.596
flat angles C4'-P-C4' energy: -63.904
flat angles P-C4'-P energy: -22.730
tors. eta vs tors. theta energy: -49.064
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -764.072820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.072820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.864267 (E_RNA)
where:
Base-Base interactions energy: -520.005
where: short stacking energy: -220.210
Base-Backbone interact. energy: -2.306
local terms energy: -242.766820
where:
bonds (distance) C4'-P energy: -48.495
bonds (distance) P-C4' energy: -61.190
flat angles C4'-P-C4' energy: -61.568
flat angles P-C4'-P energy: -23.415
tors. eta vs tors. theta energy: -48.098
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -1256.351237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.351237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.759083 (E_RNA)
where:
Base-Base interactions energy: -909.572
where: short stacking energy: -363.476
Base-Backbone interact. energy: 0.057
local terms energy: -347.675280
where:
bonds (distance) C4'-P energy: -66.137
bonds (distance) P-C4' energy: -64.005
flat angles C4'-P-C4' energy: -75.467
flat angles P-C4'-P energy: -44.166
tors. eta vs tors. theta energy: -97.900
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -1200.821948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.821948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.079745 (E_RNA)
where:
Base-Base interactions energy: -851.672
where: short stacking energy: -364.006
Base-Backbone interact. energy: -1.070
local terms energy: -348.337730
where:
bonds (distance) C4'-P energy: -60.788
bonds (distance) P-C4' energy: -65.965
flat angles C4'-P-C4' energy: -75.502
flat angles P-C4'-P energy: -45.159
tors. eta vs tors. theta energy: -100.924
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -1159.049339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.049339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.376394 (E_RNA)
where:
Base-Base interactions energy: -830.924
where: short stacking energy: -322.454
Base-Backbone interact. energy: 1.352
local terms energy: -331.725866
where:
bonds (distance) C4'-P energy: -70.413
bonds (distance) P-C4' energy: -67.595
flat angles C4'-P-C4' energy: -65.565
flat angles P-C4'-P energy: -50.253
tors. eta vs tors. theta energy: -77.900
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.921 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -1085.216825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.216825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.696887 (E_RNA)
where:
Base-Base interactions energy: -755.656
where: short stacking energy: -320.453
Base-Backbone interact. energy: -1.434
local terms energy: -328.606155
where:
bonds (distance) C4'-P energy: -60.586
bonds (distance) P-C4' energy: -70.296
flat angles C4'-P-C4' energy: -70.226
flat angles P-C4'-P energy: -41.437
tors. eta vs tors. theta energy: -86.061
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -918.407940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.407940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.167329 (E_RNA)
where:
Base-Base interactions energy: -614.897
where: short stacking energy: -279.572
Base-Backbone interact. energy: -3.001
local terms energy: -304.511983
where:
bonds (distance) C4'-P energy: -63.714
bonds (distance) P-C4' energy: -65.646
flat angles C4'-P-C4' energy: -56.519
flat angles P-C4'-P energy: -42.388
tors. eta vs tors. theta energy: -76.244
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.242 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -911.641277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.641277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.741225 (E_RNA)
where:
Base-Base interactions energy: -621.516
where: short stacking energy: -271.232
Base-Backbone interact. energy: -2.235
local terms energy: -287.990312
where:
bonds (distance) C4'-P energy: -54.772
bonds (distance) P-C4' energy: -49.654
flat angles C4'-P-C4' energy: -69.075
flat angles P-C4'-P energy: -49.960
tors. eta vs tors. theta energy: -64.529
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -895.599804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.599804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.061982 (E_RNA)
where:
Base-Base interactions energy: -625.158
where: short stacking energy: -249.227
Base-Backbone interact. energy: -0.706
local terms energy: -270.198072
where:
bonds (distance) C4'-P energy: -54.252
bonds (distance) P-C4' energy: -65.685
flat angles C4'-P-C4' energy: -60.754
flat angles P-C4'-P energy: -32.993
tors. eta vs tors. theta energy: -56.513
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -815.024492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.024492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.459245 (E_RNA)
where:
Base-Base interactions energy: -560.958
where: short stacking energy: -256.129
Base-Backbone interact. energy: 0.582
local terms energy: -255.083974
where:
bonds (distance) C4'-P energy: -51.942
bonds (distance) P-C4' energy: -52.812
flat angles C4'-P-C4' energy: -48.407
flat angles P-C4'-P energy: -40.368
tors. eta vs tors. theta energy: -61.555
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -773.400343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.400343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.071981 (E_RNA)
where:
Base-Base interactions energy: -516.432
where: short stacking energy: -218.487
Base-Backbone interact. energy: 1.911
local terms energy: -260.270297
where:
bonds (distance) C4'-P energy: -45.459
bonds (distance) P-C4' energy: -61.712
flat angles C4'-P-C4' energy: -68.809
flat angles P-C4'-P energy: -33.166
tors. eta vs tors. theta energy: -51.125
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -748.925340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.925340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.643335 (E_RNA)
where:
Base-Base interactions energy: -504.262
where: short stacking energy: -210.939
Base-Backbone interact. energy: 2.178
local terms energy: -247.559382
where:
bonds (distance) C4'-P energy: -50.736
bonds (distance) P-C4' energy: -62.002
flat angles C4'-P-C4' energy: -59.676
flat angles P-C4'-P energy: -27.707
tors. eta vs tors. theta energy: -47.439
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -1268.792231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.792231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.625472 (E_RNA)
where:
Base-Base interactions energy: -907.289
where: short stacking energy: -371.687
Base-Backbone interact. energy: -1.203
local terms energy: -361.133756
where:
bonds (distance) C4'-P energy: -67.293
bonds (distance) P-C4' energy: -67.954
flat angles C4'-P-C4' energy: -78.480
flat angles P-C4'-P energy: -47.721
tors. eta vs tors. theta energy: -99.685
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -1199.321856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.321856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.039666 (E_RNA)
where:
Base-Base interactions energy: -860.483
where: short stacking energy: -347.792
Base-Backbone interact. energy: -2.361
local terms energy: -337.196171
where:
bonds (distance) C4'-P energy: -57.072
bonds (distance) P-C4' energy: -65.209
flat angles C4'-P-C4' energy: -67.200
flat angles P-C4'-P energy: -42.364
tors. eta vs tors. theta energy: -105.352
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -1155.466303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.466303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.837357 (E_RNA)
where:
Base-Base interactions energy: -838.371
where: short stacking energy: -315.167
Base-Backbone interact. energy: 0.725
local terms energy: -318.191251
where:
bonds (distance) C4'-P energy: -60.558
bonds (distance) P-C4' energy: -65.905
flat angles C4'-P-C4' energy: -71.587
flat angles P-C4'-P energy: -38.969
tors. eta vs tors. theta energy: -81.172
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -1089.474229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.474229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.971787 (E_RNA)
where:
Base-Base interactions energy: -765.255
where: short stacking energy: -288.458
Base-Backbone interact. energy: -3.122
local terms energy: -321.593957
where:
bonds (distance) C4'-P energy: -65.212
bonds (distance) P-C4' energy: -66.878
flat angles C4'-P-C4' energy: -70.408
flat angles P-C4'-P energy: -38.294
tors. eta vs tors. theta energy: -80.803
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -914.852911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.852911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.091490 (E_RNA)
where:
Base-Base interactions energy: -612.613
where: short stacking energy: -267.645
Base-Backbone interact. energy: 0.320
local terms energy: -302.798285
where:
bonds (distance) C4'-P energy: -61.241
bonds (distance) P-C4' energy: -66.017
flat angles C4'-P-C4' energy: -72.016
flat angles P-C4'-P energy: -37.276
tors. eta vs tors. theta energy: -66.249
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -957.854487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.854487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.292385 (E_RNA)
where:
Base-Base interactions energy: -639.723
where: short stacking energy: -260.435
Base-Backbone interact. energy: 0.723
local terms energy: -319.292418
where:
bonds (distance) C4'-P energy: -70.063
bonds (distance) P-C4' energy: -63.068
flat angles C4'-P-C4' energy: -69.444
flat angles P-C4'-P energy: -47.822
tors. eta vs tors. theta energy: -68.895
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -894.227044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.227044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.817711 (E_RNA)
where:
Base-Base interactions energy: -594.271
where: short stacking energy: -269.324
Base-Backbone interact. energy: 0.590
local terms energy: -301.136709
where:
bonds (distance) C4'-P energy: -68.276
bonds (distance) P-C4' energy: -58.328
flat angles C4'-P-C4' energy: -61.591
flat angles P-C4'-P energy: -41.399
tors. eta vs tors. theta energy: -71.544
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: 8, replica: 6
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -819.456996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.456996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.389856 (E_RNA)
where:
Base-Base interactions energy: -552.081
where: short stacking energy: -236.362
Base-Backbone interact. energy: 2.964
local terms energy: -271.272815
where:
bonds (distance) C4'-P energy: -59.344
bonds (distance) P-C4' energy: -56.953
flat angles C4'-P-C4' energy: -58.059
flat angles P-C4'-P energy: -34.535
tors. eta vs tors. theta energy: -62.381
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -798.728029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.728029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.005413 (E_RNA)
where:
Base-Base interactions energy: -537.835
where: short stacking energy: -243.762
Base-Backbone interact. energy: -1.331
local terms energy: -259.839513
where:
bonds (distance) C4'-P energy: -53.065
bonds (distance) P-C4' energy: -57.491
flat angles C4'-P-C4' energy: -64.480
flat angles P-C4'-P energy: -38.704
tors. eta vs tors. theta energy: -46.099
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -750.394861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.394861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.950753 (E_RNA)
where:
Base-Base interactions energy: -515.339
where: short stacking energy: -206.721
Base-Backbone interact. energy: 2.405
local terms energy: -243.217302
where:
bonds (distance) C4'-P energy: -64.360
bonds (distance) P-C4' energy: -52.700
flat angles C4'-P-C4' energy: -49.122
flat angles P-C4'-P energy: -38.228
tors. eta vs tors. theta energy: -38.807
Dist. restrs. and SS energy: 3.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -1271.345556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.345556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.613163 (E_RNA)
where:
Base-Base interactions energy: -905.649
where: short stacking energy: -369.953
Base-Backbone interact. energy: 1.428
local terms energy: -367.392044
where:
bonds (distance) C4'-P energy: -68.749
bonds (distance) P-C4' energy: -71.452
flat angles C4'-P-C4' energy: -79.337
flat angles P-C4'-P energy: -51.819
tors. eta vs tors. theta energy: -96.036
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -1224.318745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.318745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.490662 (E_RNA)
where:
Base-Base interactions energy: -869.861
where: short stacking energy: -362.005
Base-Backbone interact. energy: -1.140
local terms energy: -353.489501
where:
bonds (distance) C4'-P energy: -52.900
bonds (distance) P-C4' energy: -60.388
flat angles C4'-P-C4' energy: -78.511
flat angles P-C4'-P energy: -59.487
tors. eta vs tors. theta energy: -102.203
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -1153.317138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.317138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.188835 (E_RNA)
where:
Base-Base interactions energy: -804.656
where: short stacking energy: -328.233
Base-Backbone interact. energy: -2.297
local terms energy: -347.236486
where:
bonds (distance) C4'-P energy: -62.270
bonds (distance) P-C4' energy: -72.700
flat angles C4'-P-C4' energy: -70.025
flat angles P-C4'-P energy: -49.964
tors. eta vs tors. theta energy: -92.278
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -1132.762559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.762559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.158373 (E_RNA)
where:
Base-Base interactions energy: -799.273
where: short stacking energy: -333.943
Base-Backbone interact. energy: -2.052
local terms energy: -331.833417
where:
bonds (distance) C4'-P energy: -64.826
bonds (distance) P-C4' energy: -52.641
flat angles C4'-P-C4' energy: -65.031
flat angles P-C4'-P energy: -49.737
tors. eta vs tors. theta energy: -99.600
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -997.102483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.102483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.739035 (E_RNA)
where:
Base-Base interactions energy: -681.172
where: short stacking energy: -286.052
Base-Backbone interact. energy: -0.472
local terms energy: -316.094613
where:
bonds (distance) C4'-P energy: -58.949
bonds (distance) P-C4' energy: -67.981
flat angles C4'-P-C4' energy: -71.927
flat angles P-C4'-P energy: -46.084
tors. eta vs tors. theta energy: -71.154
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -881.376700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.376700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.123399 (E_RNA)
where:
Base-Base interactions energy: -601.222
where: short stacking energy: -248.872
Base-Backbone interact. energy: -1.826
local terms energy: -279.632592
where:
bonds (distance) C4'-P energy: -46.488
bonds (distance) P-C4' energy: -66.649
flat angles C4'-P-C4' energy: -71.865
flat angles P-C4'-P energy: -39.819
tors. eta vs tors. theta energy: -54.811
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -850.948767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.948767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.491665 (E_RNA)
where:
Base-Base interactions energy: -570.520
where: short stacking energy: -263.659
Base-Backbone interact. energy: -1.102
local terms energy: -279.869465
where:
bonds (distance) C4'-P energy: -51.525
bonds (distance) P-C4' energy: -56.489
flat angles C4'-P-C4' energy: -55.848
flat angles P-C4'-P energy: -49.579
tors. eta vs tors. theta energy: -66.428
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -817.971186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.971186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.443712 (E_RNA)
where:
Base-Base interactions energy: -546.829
where: short stacking energy: -235.655
Base-Backbone interact. energy: -0.250
local terms energy: -271.365225
where:
bonds (distance) C4'-P energy: -52.590
bonds (distance) P-C4' energy: -51.197
flat angles C4'-P-C4' energy: -65.504
flat angles P-C4'-P energy: -40.550
tors. eta vs tors. theta energy: -61.525
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -793.666621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.666621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.885370 (E_RNA)
where:
Base-Base interactions energy: -535.890
where: short stacking energy: -227.295
Base-Backbone interact. energy: 8.097
local terms energy: -269.339070
where:
bonds (distance) C4'-P energy: -66.214
bonds (distance) P-C4' energy: -61.692
flat angles C4'-P-C4' energy: -63.640
flat angles P-C4'-P energy: -28.891
tors. eta vs tors. theta energy: -48.902
Dist. restrs. and SS energy: 1.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.247 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -770.047524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.047524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.315588 (E_RNA)
where:
Base-Base interactions energy: -519.650
where: short stacking energy: -213.383
Base-Backbone interact. energy: -0.411
local terms energy: -251.394676
where:
bonds (distance) C4'-P energy: -56.104
bonds (distance) P-C4' energy: -53.752
flat angles C4'-P-C4' energy: -59.623
flat angles P-C4'-P energy: -33.038
tors. eta vs tors. theta energy: -48.878
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -1282.788534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.788534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.327273 (E_RNA)
where:
Base-Base interactions energy: -915.219
where: short stacking energy: -363.330
Base-Backbone interact. energy: -2.521
local terms energy: -366.219437
where:
bonds (distance) C4'-P energy: -63.935
bonds (distance) P-C4' energy: -70.326
flat angles C4'-P-C4' energy: -82.943
flat angles P-C4'-P energy: -52.029
tors. eta vs tors. theta energy: -96.986
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -1229.009593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.009593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.817194 (E_RNA)
where:
Base-Base interactions energy: -869.519
where: short stacking energy: -360.727
Base-Backbone interact. energy: 0.547
local terms energy: -360.845337
where:
bonds (distance) C4'-P energy: -69.875
bonds (distance) P-C4' energy: -70.950
flat angles C4'-P-C4' energy: -66.211
flat angles P-C4'-P energy: -54.121
tors. eta vs tors. theta energy: -99.688
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -1147.143690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.143690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.412676 (E_RNA)
where:
Base-Base interactions energy: -808.948
where: short stacking energy: -318.406
Base-Backbone interact. energy: -0.916
local terms energy: -337.548971
where:
bonds (distance) C4'-P energy: -67.869
bonds (distance) P-C4' energy: -55.533
flat angles C4'-P-C4' energy: -76.249
flat angles P-C4'-P energy: -48.729
tors. eta vs tors. theta energy: -89.170
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -1089.062695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.062695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.331016 (E_RNA)
where:
Base-Base interactions energy: -785.605
where: short stacking energy: -305.062
Base-Backbone interact. energy: 0.069
local terms energy: -303.794935
where:
bonds (distance) C4'-P energy: -56.586
bonds (distance) P-C4' energy: -52.027
flat angles C4'-P-C4' energy: -65.874
flat angles P-C4'-P energy: -51.955
tors. eta vs tors. theta energy: -77.354
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -1002.992883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.992883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.715431 (E_RNA)
where:
Base-Base interactions energy: -690.940
where: short stacking energy: -274.364
Base-Backbone interact. energy: 3.947
local terms energy: -316.722380
where:
bonds (distance) C4'-P energy: -66.351
bonds (distance) P-C4' energy: -58.149
flat angles C4'-P-C4' energy: -76.970
flat angles P-C4'-P energy: -46.192
tors. eta vs tors. theta energy: -69.061
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -866.983632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.983632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.286918 (E_RNA)
where:
Base-Base interactions energy: -580.089
where: short stacking energy: -265.696
Base-Backbone interact. energy: -0.743
local terms energy: -286.454281
where:
bonds (distance) C4'-P energy: -43.137
bonds (distance) P-C4' energy: -68.554
flat angles C4'-P-C4' energy: -68.810
flat angles P-C4'-P energy: -38.709
tors. eta vs tors. theta energy: -67.244
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -831.611150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.611150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.249986 (E_RNA)
where:
Base-Base interactions energy: -552.008
where: short stacking energy: -240.109
Base-Backbone interact. energy: -0.628
local terms energy: -280.158395
where:
bonds (distance) C4'-P energy: -60.679
bonds (distance) P-C4' energy: -60.711
flat angles C4'-P-C4' energy: -62.483
flat angles P-C4'-P energy: -33.485
tors. eta vs tors. theta energy: -62.800
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -804.098584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.098584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.357813 (E_RNA)
where:
Base-Base interactions energy: -530.571
where: short stacking energy: -220.439
Base-Backbone interact. energy: -0.725
local terms energy: -273.108812
where:
bonds (distance) C4'-P energy: -47.029
bonds (distance) P-C4' energy: -58.895
flat angles C4'-P-C4' energy: -62.998
flat angles P-C4'-P energy: -45.836
tors. eta vs tors. theta energy: -58.351
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -781.661637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.661637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.799598 (E_RNA)
where:
Base-Base interactions energy: -525.094
where: short stacking energy: -217.900
Base-Backbone interact. energy: -1.464
local terms energy: -255.241607
where:
bonds (distance) C4'-P energy: -53.569
bonds (distance) P-C4' energy: -57.346
flat angles C4'-P-C4' energy: -62.071
flat angles P-C4'-P energy: -36.266
tors. eta vs tors. theta energy: -45.990
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -764.337199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.337199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.040273 (E_RNA)
where:
Base-Base interactions energy: -507.332
where: short stacking energy: -217.520
Base-Backbone interact. energy: -0.170
local terms energy: -260.716237
where:
bonds (distance) C4'-P energy: -56.501
bonds (distance) P-C4' energy: -50.133
flat angles C4'-P-C4' energy: -57.317
flat angles P-C4'-P energy: -40.811
tors. eta vs tors. theta energy: -55.955
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.178 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -1270.879405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.879405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.316102 (E_RNA)
where:
Base-Base interactions energy: -914.369
where: short stacking energy: -351.056
Base-Backbone interact. energy: -1.179
local terms energy: -355.767602
where:
bonds (distance) C4'-P energy: -74.256
bonds (distance) P-C4' energy: -60.753
flat angles C4'-P-C4' energy: -69.412
flat angles P-C4'-P energy: -54.856
tors. eta vs tors. theta energy: -96.490
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -1217.600650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.600650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.763813 (E_RNA)
where:
Base-Base interactions energy: -865.994
where: short stacking energy: -363.126
Base-Backbone interact. energy: -0.555
local terms energy: -351.213944
where:
bonds (distance) C4'-P energy: -61.278
bonds (distance) P-C4' energy: -64.278
flat angles C4'-P-C4' energy: -76.488
flat angles P-C4'-P energy: -49.650
tors. eta vs tors. theta energy: -99.520
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -1163.382374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.382374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.702529 (E_RNA)
where:
Base-Base interactions energy: -812.276
where: short stacking energy: -317.326
Base-Backbone interact. energy: -0.528
local terms energy: -350.898292
where:
bonds (distance) C4'-P energy: -67.112
bonds (distance) P-C4' energy: -71.539
flat angles C4'-P-C4' energy: -75.385
flat angles P-C4'-P energy: -45.519
tors. eta vs tors. theta energy: -91.343
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -1100.593527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.593527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.556117 (E_RNA)
where:
Base-Base interactions energy: -782.529
where: short stacking energy: -308.756
Base-Backbone interact. energy: -0.658
local terms energy: -318.368623
where:
bonds (distance) C4'-P energy: -60.522
bonds (distance) P-C4' energy: -56.495
flat angles C4'-P-C4' energy: -72.735
flat angles P-C4'-P energy: -45.824
tors. eta vs tors. theta energy: -82.793
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -999.041395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.041395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.298203 (E_RNA)
where:
Base-Base interactions energy: -684.760
where: short stacking energy: -290.250
Base-Backbone interact. energy: -0.652
local terms energy: -313.886695
where:
bonds (distance) C4'-P energy: -54.202
bonds (distance) P-C4' energy: -53.984
flat angles C4'-P-C4' energy: -74.393
flat angles P-C4'-P energy: -47.618
tors. eta vs tors. theta energy: -83.689
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -874.990750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.990750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.720062 (E_RNA)
where:
Base-Base interactions energy: -591.474
where: short stacking energy: -262.376
Base-Backbone interact. energy: 1.088
local terms energy: -285.333584
where:
bonds (distance) C4'-P energy: -51.078
bonds (distance) P-C4' energy: -65.538
flat angles C4'-P-C4' energy: -64.069
flat angles P-C4'-P energy: -38.826
tors. eta vs tors. theta energy: -65.823
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -826.120551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.120551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.732756 (E_RNA)
where:
Base-Base interactions energy: -540.024
where: short stacking energy: -235.801
Base-Backbone interact. energy: -0.095
local terms energy: -286.613465
where:
bonds (distance) C4'-P energy: -57.832
bonds (distance) P-C4' energy: -53.021
flat angles C4'-P-C4' energy: -67.012
flat angles P-C4'-P energy: -51.984
tors. eta vs tors. theta energy: -56.764
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -833.940930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.940930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.205324 (E_RNA)
where:
Base-Base interactions energy: -546.961
where: short stacking energy: -247.694
Base-Backbone interact. energy: -1.687
local terms energy: -285.556956
where:
bonds (distance) C4'-P energy: -58.118
bonds (distance) P-C4' energy: -58.688
flat angles C4'-P-C4' energy: -74.217
flat angles P-C4'-P energy: -34.239
tors. eta vs tors. theta energy: -60.294
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -793.053563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.053563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.581364 (E_RNA)
where:
Base-Base interactions energy: -527.939
where: short stacking energy: -233.137
Base-Backbone interact. energy: -0.246
local terms energy: -266.059035
where:
bonds (distance) C4'-P energy: -50.866
bonds (distance) P-C4' energy: -61.764
flat angles C4'-P-C4' energy: -67.648
flat angles P-C4'-P energy: -36.446
tors. eta vs tors. theta energy: -49.336
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -772.645074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.645074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.048922 (E_RNA)
where:
Base-Base interactions energy: -523.336
where: short stacking energy: -238.130
Base-Backbone interact. energy: -1.342
local terms energy: -249.370287
where:
bonds (distance) C4'-P energy: -50.191
bonds (distance) P-C4' energy: -49.769
flat angles C4'-P-C4' energy: -61.805
flat angles P-C4'-P energy: -33.155
tors. eta vs tors. theta energy: -54.450
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -1275.593118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.593118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.051572 (E_RNA)
where:
Base-Base interactions energy: -910.567
where: short stacking energy: -364.785
Base-Backbone interact. energy: -1.969
local terms energy: -363.515386
where:
bonds (distance) C4'-P energy: -67.181
bonds (distance) P-C4' energy: -71.826
flat angles C4'-P-C4' energy: -71.995
flat angles P-C4'-P energy: -53.188
tors. eta vs tors. theta energy: -99.325
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -1203.767580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.767580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.975872 (E_RNA)
where:
Base-Base interactions energy: -846.547
where: short stacking energy: -341.097
Base-Backbone interact. energy: -0.800
local terms energy: -356.629226
where:
bonds (distance) C4'-P energy: -56.898
bonds (distance) P-C4' energy: -77.098
flat angles C4'-P-C4' energy: -73.305
flat angles P-C4'-P energy: -54.763
tors. eta vs tors. theta energy: -94.565
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -1159.821507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.821507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.261810 (E_RNA)
where:
Base-Base interactions energy: -814.154
where: short stacking energy: -308.967
Base-Backbone interact. energy: -2.430
local terms energy: -343.678445
where:
bonds (distance) C4'-P energy: -62.149
bonds (distance) P-C4' energy: -72.022
flat angles C4'-P-C4' energy: -75.356
flat angles P-C4'-P energy: -43.829
tors. eta vs tors. theta energy: -90.322
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -1082.427673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.427673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.855882 (E_RNA)
where:
Base-Base interactions energy: -781.592
where: short stacking energy: -316.046
Base-Backbone interact. energy: -1.334
local terms energy: -299.930138
where:
bonds (distance) C4'-P energy: -58.397
bonds (distance) P-C4' energy: -56.737
flat angles C4'-P-C4' energy: -71.239
flat angles P-C4'-P energy: -34.926
tors. eta vs tors. theta energy: -78.631
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -951.574301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.574301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.861625 (E_RNA)
where:
Base-Base interactions energy: -626.864
where: short stacking energy: -265.370
Base-Backbone interact. energy: -1.648
local terms energy: -323.349628
where:
bonds (distance) C4'-P energy: -71.167
bonds (distance) P-C4' energy: -67.236
flat angles C4'-P-C4' energy: -76.013
flat angles P-C4'-P energy: -36.627
tors. eta vs tors. theta energy: -72.307
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -873.762551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.762551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.174827 (E_RNA)
where:
Base-Base interactions energy: -577.147
where: short stacking energy: -258.656
Base-Backbone interact. energy: -0.044
local terms energy: -296.984192
where:
bonds (distance) C4'-P energy: -58.322
bonds (distance) P-C4' energy: -63.382
flat angles C4'-P-C4' energy: -59.046
flat angles P-C4'-P energy: -48.035
tors. eta vs tors. theta energy: -68.200
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -836.885903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.885903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.563191 (E_RNA)
where:
Base-Base interactions energy: -557.630
where: short stacking energy: -248.394
Base-Backbone interact. energy: -1.244
local terms energy: -278.826529
where:
bonds (distance) C4'-P energy: -43.946
bonds (distance) P-C4' energy: -65.418
flat angles C4'-P-C4' energy: -59.618
flat angles P-C4'-P energy: -44.544
tors. eta vs tors. theta energy: -65.300
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -810.253477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.253477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.641848 (E_RNA)
where:
Base-Base interactions energy: -552.483
where: short stacking energy: -237.485
Base-Backbone interact. energy: -0.070
local terms energy: -258.088684
where:
bonds (distance) C4'-P energy: -48.508
bonds (distance) P-C4' energy: -54.551
flat angles C4'-P-C4' energy: -63.470
flat angles P-C4'-P energy: -34.360
tors. eta vs tors. theta energy: -57.200
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -796.375581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.375581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.819267 (E_RNA)
where:
Base-Base interactions energy: -532.826
where: short stacking energy: -219.132
Base-Backbone interact. energy: -1.361
local terms energy: -262.631904
where:
bonds (distance) C4'-P energy: -51.231
bonds (distance) P-C4' energy: -64.823
flat angles C4'-P-C4' energy: -56.963
flat angles P-C4'-P energy: -39.220
tors. eta vs tors. theta energy: -50.394
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -756.756676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.756676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.634128 (E_RNA)
where:
Base-Base interactions energy: -504.041
where: short stacking energy: -220.996
Base-Backbone interact. energy: -1.177
local terms energy: -253.883555
where:
bonds (distance) C4'-P energy: -42.517
bonds (distance) P-C4' energy: -67.309
flat angles C4'-P-C4' energy: -55.100
flat angles P-C4'-P energy: -40.279
tors. eta vs tors. theta energy: -48.679
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -1268.444553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.444553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.554317 (E_RNA)
where:
Base-Base interactions energy: -895.020
where: short stacking energy: -365.538
Base-Backbone interact. energy: -2.088
local terms energy: -371.608504
where:
bonds (distance) C4'-P energy: -64.085
bonds (distance) P-C4' energy: -75.881
flat angles C4'-P-C4' energy: -75.366
flat angles P-C4'-P energy: -56.877
tors. eta vs tors. theta energy: -99.401
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -1206.922121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.922121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.265175 (E_RNA)
where:
Base-Base interactions energy: -847.026
where: short stacking energy: -334.618
Base-Backbone interact. energy: -1.838
local terms energy: -358.401677
where:
bonds (distance) C4'-P energy: -66.475
bonds (distance) P-C4' energy: -72.122
flat angles C4'-P-C4' energy: -76.625
flat angles P-C4'-P energy: -49.328
tors. eta vs tors. theta energy: -93.852
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -1182.724107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.724107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.022968 (E_RNA)
where:
Base-Base interactions energy: -846.777
where: short stacking energy: -322.519
Base-Backbone interact. energy: -2.247
local terms energy: -333.999446
where:
bonds (distance) C4'-P energy: -64.878
bonds (distance) P-C4' energy: -55.456
flat angles C4'-P-C4' energy: -70.170
flat angles P-C4'-P energy: -54.163
tors. eta vs tors. theta energy: -89.331
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -1017.497524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.497524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.778716 (E_RNA)
where:
Base-Base interactions energy: -710.256
where: short stacking energy: -290.623
Base-Backbone interact. energy: -0.965
local terms energy: -307.557356
where:
bonds (distance) C4'-P energy: -65.698
bonds (distance) P-C4' energy: -64.400
flat angles C4'-P-C4' energy: -69.506
flat angles P-C4'-P energy: -44.844
tors. eta vs tors. theta energy: -63.109
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: 5, replica: 3
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -952.092521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.092521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.772571 (E_RNA)
where:
Base-Base interactions energy: -629.103
where: short stacking energy: -284.633
Base-Backbone interact. energy: -0.653
local terms energy: -323.016531
where:
bonds (distance) C4'-P energy: -55.877
bonds (distance) P-C4' energy: -63.073
flat angles C4'-P-C4' energy: -70.552
flat angles P-C4'-P energy: -48.168
tors. eta vs tors. theta energy: -85.346
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -871.917235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.917235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.309302 (E_RNA)
where:
Base-Base interactions energy: -580.718
where: short stacking energy: -283.943
Base-Backbone interact. energy: -0.492
local terms energy: -292.099004
where:
bonds (distance) C4'-P energy: -51.214
bonds (distance) P-C4' energy: -56.067
flat angles C4'-P-C4' energy: -73.656
flat angles P-C4'-P energy: -43.617
tors. eta vs tors. theta energy: -67.545
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: 7, replica: 9
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -823.731753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.731753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.838867 (E_RNA)
where:
Base-Base interactions energy: -570.581
where: short stacking energy: -243.297
Base-Backbone interact. energy: -2.196
local terms energy: -253.061858
where:
bonds (distance) C4'-P energy: -38.895
bonds (distance) P-C4' energy: -54.850
flat angles C4'-P-C4' energy: -58.957
flat angles P-C4'-P energy: -41.384
tors. eta vs tors. theta energy: -58.975
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: 8, replica: 7
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -820.275284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.275284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.696743 (E_RNA)
where:
Base-Base interactions energy: -556.382
where: short stacking energy: -254.347
Base-Backbone interact. energy: -1.938
local terms energy: -262.779687
where:
bonds (distance) C4'-P energy: -44.116
bonds (distance) P-C4' energy: -66.173
flat angles C4'-P-C4' energy: -53.248
flat angles P-C4'-P energy: -33.725
tors. eta vs tors. theta energy: -65.519
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -774.950579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.950579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.296086 (E_RNA)
where:
Base-Base interactions energy: -509.116
where: short stacking energy: -223.106
Base-Backbone interact. energy: 2.075
local terms energy: -269.368533
where:
bonds (distance) C4'-P energy: -61.294
bonds (distance) P-C4' energy: -54.788
flat angles C4'-P-C4' energy: -65.752
flat angles P-C4'-P energy: -34.482
tors. eta vs tors. theta energy: -53.052
Dist. restrs. and SS energy: 1.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -756.907645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.907645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.416096 (E_RNA)
where:
Base-Base interactions energy: -514.870
where: short stacking energy: -228.715
Base-Backbone interact. energy: 2.040
local terms energy: -244.586519
where:
bonds (distance) C4'-P energy: -49.926
bonds (distance) P-C4' energy: -49.420
flat angles C4'-P-C4' energy: -49.805
flat angles P-C4'-P energy: -37.758
tors. eta vs tors. theta energy: -57.679
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -1284.860030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.860030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.820229 (E_RNA)
where:
Base-Base interactions energy: -924.910
where: short stacking energy: -368.197
Base-Backbone interact. energy: -1.310
local terms energy: -360.204639
where:
bonds (distance) C4'-P energy: -64.470
bonds (distance) P-C4' energy: -67.773
flat angles C4'-P-C4' energy: -76.258
flat angles P-C4'-P energy: -49.782
tors. eta vs tors. theta energy: -101.921
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -1217.736791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.736791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.214278 (E_RNA)
where:
Base-Base interactions energy: -871.492
where: short stacking energy: -335.088
Base-Backbone interact. energy: -1.965
local terms energy: -344.757158
where:
bonds (distance) C4'-P energy: -54.462
bonds (distance) P-C4' energy: -56.321
flat angles C4'-P-C4' energy: -83.472
flat angles P-C4'-P energy: -60.695
tors. eta vs tors. theta energy: -89.808
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -1169.925437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.925437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.369407 (E_RNA)
where:
Base-Base interactions energy: -802.125
where: short stacking energy: -330.001
Base-Backbone interact. energy: 0.272
local terms energy: -368.516146
where:
bonds (distance) C4'-P energy: -72.303
bonds (distance) P-C4' energy: -73.267
flat angles C4'-P-C4' energy: -74.700
flat angles P-C4'-P energy: -48.070
tors. eta vs tors. theta energy: -100.176
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -1040.097601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.097601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.510723 (E_RNA)
where:
Base-Base interactions energy: -711.154
where: short stacking energy: -293.648
Base-Backbone interact. energy: -1.659
local terms energy: -327.698369
where:
bonds (distance) C4'-P energy: -64.983
bonds (distance) P-C4' energy: -63.400
flat angles C4'-P-C4' energy: -67.364
flat angles P-C4'-P energy: -50.505
tors. eta vs tors. theta energy: -81.447
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -950.377819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.377819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.123113 (E_RNA)
where:
Base-Base interactions energy: -637.709
where: short stacking energy: -279.175
Base-Backbone interact. energy: 0.353
local terms energy: -313.767153
where:
bonds (distance) C4'-P energy: -59.500
bonds (distance) P-C4' energy: -70.566
flat angles C4'-P-C4' energy: -69.319
flat angles P-C4'-P energy: -41.397
tors. eta vs tors. theta energy: -72.985
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -859.269879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.269879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.812116 (E_RNA)
where:
Base-Base interactions energy: -571.199
where: short stacking energy: -258.653
Base-Backbone interact. energy: -1.469
local terms energy: -287.244114
where:
bonds (distance) C4'-P energy: -58.043
bonds (distance) P-C4' energy: -61.587
flat angles C4'-P-C4' energy: -60.838
flat angles P-C4'-P energy: -49.743
tors. eta vs tors. theta energy: -57.034
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -867.803794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.803794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.012756 (E_RNA)
where:
Base-Base interactions energy: -573.838
where: short stacking energy: -255.298
Base-Backbone interact. energy: 1.536
local terms energy: -295.710904
where:
bonds (distance) C4'-P energy: -63.530
bonds (distance) P-C4' energy: -59.173
flat angles C4'-P-C4' energy: -65.399
flat angles P-C4'-P energy: -43.996
tors. eta vs tors. theta energy: -63.613
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -806.817561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.817561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.325097 (E_RNA)
where:
Base-Base interactions energy: -535.340
where: short stacking energy: -230.979
Base-Backbone interact. energy: -0.855
local terms energy: -272.787171
where:
bonds (distance) C4'-P energy: -57.537
bonds (distance) P-C4' energy: -62.885
flat angles C4'-P-C4' energy: -56.010
flat angles P-C4'-P energy: -51.677
tors. eta vs tors. theta energy: -44.679
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -788.114649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.114649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.230920 (E_RNA)
where:
Base-Base interactions energy: -525.269
where: short stacking energy: -232.841
Base-Backbone interact. energy: 0.867
local terms energy: -264.828185
where:
bonds (distance) C4'-P energy: -47.318
bonds (distance) P-C4' energy: -63.782
flat angles C4'-P-C4' energy: -62.610
flat angles P-C4'-P energy: -36.251
tors. eta vs tors. theta energy: -54.869
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -758.426374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.426374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.088962 (E_RNA)
where:
Base-Base interactions energy: -526.160
where: short stacking energy: -227.137
Base-Backbone interact. energy: -0.661
local terms energy: -232.268035
where:
bonds (distance) C4'-P energy: -43.778
bonds (distance) P-C4' energy: -53.894
flat angles C4'-P-C4' energy: -53.611
flat angles P-C4'-P energy: -37.495
tors. eta vs tors. theta energy: -43.490
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -1276.008681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.008681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.920322 (E_RNA)
where:
Base-Base interactions energy: -909.417
where: short stacking energy: -364.631
Base-Backbone interact. energy: -1.528
local terms energy: -366.052264
where:
bonds (distance) C4'-P energy: -58.358
bonds (distance) P-C4' energy: -67.183
flat angles C4'-P-C4' energy: -82.949
flat angles P-C4'-P energy: -56.290
tors. eta vs tors. theta energy: -101.272
Dist. restrs. and SS energy: 0.912 (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: 10
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -1212.827698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.827698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.483891 (E_RNA)
where:
Base-Base interactions energy: -857.992
where: short stacking energy: -338.616
Base-Backbone interact. energy: -3.463
local terms energy: -352.053947
where:
bonds (distance) C4'-P energy: -63.047
bonds (distance) P-C4' energy: -75.795
flat angles C4'-P-C4' energy: -65.226
flat angles P-C4'-P energy: -50.790
tors. eta vs tors. theta energy: -97.196
Dist. restrs. and SS energy: 0.656 (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: 5
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -1130.187619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.187619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.741425 (E_RNA)
where:
Base-Base interactions energy: -787.211
where: short stacking energy: -331.239
Base-Backbone interact. energy: -1.182
local terms energy: -342.604997
where:
bonds (distance) C4'-P energy: -58.523
bonds (distance) P-C4' energy: -63.508
flat angles C4'-P-C4' energy: -72.328
flat angles P-C4'-P energy: -57.275
tors. eta vs tors. theta energy: -90.971
Dist. restrs. and SS energy: 0.554 (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: 2
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -1056.114899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.114899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.381447 (E_RNA)
where:
Base-Base interactions energy: -726.840
where: short stacking energy: -296.805
Base-Backbone interact. energy: -0.077
local terms energy: -329.463811
where:
bonds (distance) C4'-P energy: -61.151
bonds (distance) P-C4' energy: -74.003
flat angles C4'-P-C4' energy: -62.729
flat angles P-C4'-P energy: -45.698
tors. eta vs tors. theta energy: -85.883
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -1005.161486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.161486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.442385 (E_RNA)
where:
Base-Base interactions energy: -681.147
where: short stacking energy: -292.276
Base-Backbone interact. energy: -1.685
local terms energy: -322.610150
where:
bonds (distance) C4'-P energy: -66.383
bonds (distance) P-C4' energy: -60.295
flat angles C4'-P-C4' energy: -74.852
flat angles P-C4'-P energy: -47.872
tors. eta vs tors. theta energy: -73.208
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -874.579160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.579160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.398477 (E_RNA)
where:
Base-Base interactions energy: -572.224
where: short stacking energy: -258.896
Base-Backbone interact. energy: 0.817
local terms energy: -303.991765
where:
bonds (distance) C4'-P energy: -63.143
bonds (distance) P-C4' energy: -63.573
flat angles C4'-P-C4' energy: -69.438
flat angles P-C4'-P energy: -46.830
tors. eta vs tors. theta energy: -61.009
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -871.609059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.609059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.313554 (E_RNA)
where:
Base-Base interactions energy: -592.669
where: short stacking energy: -275.264
Base-Backbone interact. energy: -1.450
local terms energy: -278.194385
where:
bonds (distance) C4'-P energy: -44.727
bonds (distance) P-C4' energy: -54.150
flat angles C4'-P-C4' energy: -70.126
flat angles P-C4'-P energy: -43.908
tors. eta vs tors. theta energy: -65.283
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -826.677376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.677376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.013479 (E_RNA)
where:
Base-Base interactions energy: -536.670
where: short stacking energy: -226.295
Base-Backbone interact. energy: 1.255
local terms energy: -291.597915
where:
bonds (distance) C4'-P energy: -50.386
bonds (distance) P-C4' energy: -67.047
flat angles C4'-P-C4' energy: -68.612
flat angles P-C4'-P energy: -50.389
tors. eta vs tors. theta energy: -55.164
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -787.353772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.353772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.792788 (E_RNA)
where:
Base-Base interactions energy: -543.174
where: short stacking energy: -241.240
Base-Backbone interact. energy: -0.586
local terms energy: -244.032537
where:
bonds (distance) C4'-P energy: -45.819
bonds (distance) P-C4' energy: -56.128
flat angles C4'-P-C4' energy: -56.147
flat angles P-C4'-P energy: -34.817
tors. eta vs tors. theta energy: -51.122
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -756.651957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.651957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.207006 (E_RNA)
where:
Base-Base interactions energy: -518.933
where: short stacking energy: -213.097
Base-Backbone interact. energy: -0.788
local terms energy: -237.485873
where:
bonds (distance) C4'-P energy: -59.150
bonds (distance) P-C4' energy: -49.187
flat angles C4'-P-C4' energy: -56.055
flat angles P-C4'-P energy: -37.486
tors. eta vs tors. theta energy: -35.608
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -1288.283831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.283831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.679531 (E_RNA)
where:
Base-Base interactions energy: -934.937
where: short stacking energy: -365.476
Base-Backbone interact. energy: -2.445
local terms energy: -351.605278
where:
bonds (distance) C4'-P energy: -61.354
bonds (distance) P-C4' energy: -75.922
flat angles C4'-P-C4' energy: -70.943
flat angles P-C4'-P energy: -52.713
tors. eta vs tors. theta energy: -90.673
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -1158.376084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.376084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.088775 (E_RNA)
where:
Base-Base interactions energy: -813.518
where: short stacking energy: -337.280
Base-Backbone interact. energy: -2.466
local terms energy: -343.314546
where:
bonds (distance) C4'-P energy: -60.757
bonds (distance) P-C4' energy: -67.140
flat angles C4'-P-C4' energy: -72.893
flat angles P-C4'-P energy: -52.110
tors. eta vs tors. theta energy: -90.415
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -1198.250413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.250413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.562670 (E_RNA)
where:
Base-Base interactions energy: -844.850
where: short stacking energy: -335.966
Base-Backbone interact. energy: 0.294
local terms energy: -354.006742
where:
bonds (distance) C4'-P energy: -66.568
bonds (distance) P-C4' energy: -64.168
flat angles C4'-P-C4' energy: -76.196
flat angles P-C4'-P energy: -52.941
tors. eta vs tors. theta energy: -94.135
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: 4, replica: 2
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -1036.885734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.885734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.414244 (E_RNA)
where:
Base-Base interactions energy: -711.478
where: short stacking energy: -319.867
Base-Backbone interact. energy: -2.083
local terms energy: -323.853579
where:
bonds (distance) C4'-P energy: -58.801
bonds (distance) P-C4' energy: -53.441
flat angles C4'-P-C4' energy: -73.790
flat angles P-C4'-P energy: -54.461
tors. eta vs tors. theta energy: -83.361
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -979.464215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.464215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.916063 (E_RNA)
where:
Base-Base interactions energy: -677.679
where: short stacking energy: -263.663
Base-Backbone interact. energy: 1.050
local terms energy: -303.286892
where:
bonds (distance) C4'-P energy: -54.735
bonds (distance) P-C4' energy: -57.545
flat angles C4'-P-C4' energy: -74.658
flat angles P-C4'-P energy: -42.768
tors. eta vs tors. theta energy: -73.580
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -882.817701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.817701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.275357 (E_RNA)
where:
Base-Base interactions energy: -575.858
where: short stacking energy: -272.138
Base-Backbone interact. energy: 0.508
local terms energy: -307.925694
where:
bonds (distance) C4'-P energy: -62.965
bonds (distance) P-C4' energy: -64.506
flat angles C4'-P-C4' energy: -70.311
flat angles P-C4'-P energy: -42.286
tors. eta vs tors. theta energy: -67.858
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -821.831741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.831741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.622138 (E_RNA)
where:
Base-Base interactions energy: -539.058
where: short stacking energy: -232.982
Base-Backbone interact. energy: 0.468
local terms energy: -284.032329
where:
bonds (distance) C4'-P energy: -56.127
bonds (distance) P-C4' energy: -63.006
flat angles C4'-P-C4' energy: -56.140
flat angles P-C4'-P energy: -54.125
tors. eta vs tors. theta energy: -54.634
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -798.986915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.986915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.785159 (E_RNA)
where:
Base-Base interactions energy: -537.950
where: short stacking energy: -236.077
Base-Backbone interact. energy: 1.106
local terms energy: -262.941128
where:
bonds (distance) C4'-P energy: -47.780
bonds (distance) P-C4' energy: -61.107
flat angles C4'-P-C4' energy: -58.687
flat angles P-C4'-P energy: -37.387
tors. eta vs tors. theta energy: -57.980
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -802.598542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.598542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.252761 (E_RNA)
where:
Base-Base interactions energy: -517.723
where: short stacking energy: -219.627
Base-Backbone interact. energy: -2.159
local terms energy: -283.370353
where:
bonds (distance) C4'-P energy: -57.207
bonds (distance) P-C4' energy: -58.142
flat angles C4'-P-C4' energy: -68.894
flat angles P-C4'-P energy: -49.745
tors. eta vs tors. theta energy: -49.383
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -766.331574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.331574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.527004 (E_RNA)
where:
Base-Base interactions energy: -519.360
where: short stacking energy: -221.728
Base-Backbone interact. energy: 1.481
local terms energy: -249.648269
where:
bonds (distance) C4'-P energy: -54.383
bonds (distance) P-C4' energy: -57.783
flat angles C4'-P-C4' energy: -55.219
flat angles P-C4'-P energy: -34.120
tors. eta vs tors. theta energy: -48.143
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: 1, replica: 4
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -1273.374788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.374788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.050288 (E_RNA)
where:
Base-Base interactions energy: -915.591
where: short stacking energy: -361.901
Base-Backbone interact. energy: 0.868
local terms energy: -359.744244
where:
bonds (distance) C4'-P energy: -65.771
bonds (distance) P-C4' energy: -75.309
flat angles C4'-P-C4' energy: -74.232
flat angles P-C4'-P energy: -48.237
tors. eta vs tors. theta energy: -96.196
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -1171.813081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.813081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.235201 (E_RNA)
where:
Base-Base interactions energy: -819.301
where: short stacking energy: -337.025
Base-Backbone interact. energy: 0.075
local terms energy: -353.008686
where:
bonds (distance) C4'-P energy: -67.579
bonds (distance) P-C4' energy: -70.364
flat angles C4'-P-C4' energy: -74.750
flat angles P-C4'-P energy: -46.866
tors. eta vs tors. theta energy: -93.450
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -1179.520297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.520297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.278013 (E_RNA)
where:
Base-Base interactions energy: -839.330
where: short stacking energy: -321.561
Base-Backbone interact. energy: 2.099
local terms energy: -343.134148
where:
bonds (distance) C4'-P energy: -62.564
bonds (distance) P-C4' energy: -74.087
flat angles C4'-P-C4' energy: -68.937
flat angles P-C4'-P energy: -48.369
tors. eta vs tors. theta energy: -89.177
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -1020.540590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.540590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.146771 (E_RNA)
where:
Base-Base interactions energy: -702.995
where: short stacking energy: -295.981
Base-Backbone interact. energy: -2.596
local terms energy: -315.556017
where:
bonds (distance) C4'-P energy: -49.323
bonds (distance) P-C4' energy: -58.703
flat angles C4'-P-C4' energy: -70.494
flat angles P-C4'-P energy: -54.266
tors. eta vs tors. theta energy: -82.771
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -980.064553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.064553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.340943 (E_RNA)
where:
Base-Base interactions energy: -669.891
where: short stacking energy: -299.601
Base-Backbone interact. energy: -1.369
local terms energy: -309.080863
where:
bonds (distance) C4'-P energy: -66.163
bonds (distance) P-C4' energy: -53.434
flat angles C4'-P-C4' energy: -67.945
flat angles P-C4'-P energy: -45.277
tors. eta vs tors. theta energy: -76.261
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -863.362251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.362251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.202240 (E_RNA)
where:
Base-Base interactions energy: -582.353
where: short stacking energy: -265.191
Base-Backbone interact. energy: -1.550
local terms energy: -281.146412
where:
bonds (distance) C4'-P energy: -61.873
bonds (distance) P-C4' energy: -70.520
flat angles C4'-P-C4' energy: -51.211
flat angles P-C4'-P energy: -39.322
tors. eta vs tors. theta energy: -58.220
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -832.616735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.616735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.885140 (E_RNA)
where:
Base-Base interactions energy: -571.420
where: short stacking energy: -231.418
Base-Backbone interact. energy: -0.765
local terms energy: -260.699997
where:
bonds (distance) C4'-P energy: -51.094
bonds (distance) P-C4' energy: -60.542
flat angles C4'-P-C4' energy: -51.098
flat angles P-C4'-P energy: -45.568
tors. eta vs tors. theta energy: -52.398
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -804.902447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.902447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.865828 (E_RNA)
where:
Base-Base interactions energy: -530.451
where: short stacking energy: -226.225
Base-Backbone interact. energy: -0.069
local terms energy: -275.345770
where:
bonds (distance) C4'-P energy: -54.543
bonds (distance) P-C4' energy: -47.214
flat angles C4'-P-C4' energy: -68.071
flat angles P-C4'-P energy: -50.552
tors. eta vs tors. theta energy: -54.965
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -801.326687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.326687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.770311 (E_RNA)
where:
Base-Base interactions energy: -526.997
where: short stacking energy: -229.032
Base-Backbone interact. energy: 1.306
local terms energy: -276.080227
where:
bonds (distance) C4'-P energy: -57.551
bonds (distance) P-C4' energy: -58.083
flat angles C4'-P-C4' energy: -64.890
flat angles P-C4'-P energy: -38.981
tors. eta vs tors. theta energy: -56.576
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -768.610253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.610253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.971703 (E_RNA)
where:
Base-Base interactions energy: -508.813
where: short stacking energy: -210.907
Base-Backbone interact. energy: 0.160
local terms energy: -260.317947
where:
bonds (distance) C4'-P energy: -53.540
bonds (distance) P-C4' energy: -57.729
flat angles C4'-P-C4' energy: -60.279
flat angles P-C4'-P energy: -37.797
tors. eta vs tors. theta energy: -50.973
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -1290.343533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.343533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.115341 (E_RNA)
where:
Base-Base interactions energy: -935.704
where: short stacking energy: -357.656
Base-Backbone interact. energy: -0.396
local terms energy: -355.016136
where:
bonds (distance) C4'-P energy: -68.323
bonds (distance) P-C4' energy: -71.279
flat angles C4'-P-C4' energy: -67.031
flat angles P-C4'-P energy: -58.595
tors. eta vs tors. theta energy: -89.788
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -1210.348463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.348463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.628073 (E_RNA)
where:
Base-Base interactions energy: -863.512
where: short stacking energy: -340.272
Base-Backbone interact. energy: -2.546
local terms energy: -344.570244
where:
bonds (distance) C4'-P energy: -61.504
bonds (distance) P-C4' energy: -65.417
flat angles C4'-P-C4' energy: -77.069
flat angles P-C4'-P energy: -49.487
tors. eta vs tors. theta energy: -91.094
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -1139.996155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.996155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.424921 (E_RNA)
where:
Base-Base interactions energy: -794.241
where: short stacking energy: -321.158
Base-Backbone interact. energy: -1.578
local terms energy: -344.606400
where:
bonds (distance) C4'-P energy: -63.770
bonds (distance) P-C4' energy: -69.439
flat angles C4'-P-C4' energy: -66.589
flat angles P-C4'-P energy: -56.247
tors. eta vs tors. theta energy: -88.562
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -1029.879993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.879993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.028151 (E_RNA)
where:
Base-Base interactions energy: -701.611
where: short stacking energy: -310.651
Base-Backbone interact. energy: -0.055
local terms energy: -328.362242
where:
bonds (distance) C4'-P energy: -68.878
bonds (distance) P-C4' energy: -66.431
flat angles C4'-P-C4' energy: -65.444
flat angles P-C4'-P energy: -45.490
tors. eta vs tors. theta energy: -82.120
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -994.729907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.729907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.373609 (E_RNA)
where:
Base-Base interactions energy: -695.941
where: short stacking energy: -301.713
Base-Backbone interact. energy: -2.584
local terms energy: -296.847790
where:
bonds (distance) C4'-P energy: -57.852
bonds (distance) P-C4' energy: -61.717
flat angles C4'-P-C4' energy: -67.357
flat angles P-C4'-P energy: -32.505
tors. eta vs tors. theta energy: -77.417
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -870.660733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.660733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.008958 (E_RNA)
where:
Base-Base interactions energy: -592.912
where: short stacking energy: -253.342
Base-Backbone interact. energy: -1.477
local terms energy: -276.735930
where:
bonds (distance) C4'-P energy: -60.167
bonds (distance) P-C4' energy: -66.075
flat angles C4'-P-C4' energy: -61.769
flat angles P-C4'-P energy: -32.087
tors. eta vs tors. theta energy: -56.637
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -814.701272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.701272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.088105 (E_RNA)
where:
Base-Base interactions energy: -535.764
where: short stacking energy: -234.145
Base-Backbone interact. energy: -0.719
local terms energy: -278.605432
where:
bonds (distance) C4'-P energy: -54.261
bonds (distance) P-C4' energy: -59.766
flat angles C4'-P-C4' energy: -58.496
flat angles P-C4'-P energy: -50.781
tors. eta vs tors. theta energy: -55.302
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -802.827851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.827851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.115181 (E_RNA)
where:
Base-Base interactions energy: -550.157
where: short stacking energy: -230.930
Base-Backbone interact. energy: -0.122
local terms energy: -252.836426
where:
bonds (distance) C4'-P energy: -48.184
bonds (distance) P-C4' energy: -52.452
flat angles C4'-P-C4' energy: -69.159
flat angles P-C4'-P energy: -36.339
tors. eta vs tors. theta energy: -46.702
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -771.398914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.398914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.748983 (E_RNA)
where:
Base-Base interactions energy: -526.020
where: short stacking energy: -217.565
Base-Backbone interact. energy: 1.114
local terms energy: -246.842553
where:
bonds (distance) C4'-P energy: -52.911
bonds (distance) P-C4' energy: -45.474
flat angles C4'-P-C4' energy: -60.802
flat angles P-C4'-P energy: -33.562
tors. eta vs tors. theta energy: -54.092
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -758.719974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.719974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.479046 (E_RNA)
where:
Base-Base interactions energy: -501.327
where: short stacking energy: -230.116
Base-Backbone interact. energy: -1.913
local terms energy: -259.238591
where:
bonds (distance) C4'-P energy: -60.322
bonds (distance) P-C4' energy: -51.328
flat angles C4'-P-C4' energy: -54.578
flat angles P-C4'-P energy: -38.297
tors. eta vs tors. theta energy: -54.714
Dist. restrs. and SS energy: 3.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -1269.976772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.976772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.274202 (E_RNA)
where:
Base-Base interactions energy: -926.112
where: short stacking energy: -352.121
Base-Backbone interact. energy: 2.690
local terms energy: -347.166976
where:
bonds (distance) C4'-P energy: -64.625
bonds (distance) P-C4' energy: -64.720
flat angles C4'-P-C4' energy: -74.089
flat angles P-C4'-P energy: -49.536
tors. eta vs tors. theta energy: -94.198
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -1234.167750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.167750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.314674 (E_RNA)
where:
Base-Base interactions energy: -868.625
where: short stacking energy: -332.131
Base-Backbone interact. energy: -2.847
local terms energy: -363.003343
where:
bonds (distance) C4'-P energy: -70.698
bonds (distance) P-C4' energy: -74.708
flat angles C4'-P-C4' energy: -71.655
flat angles P-C4'-P energy: -54.739
tors. eta vs tors. theta energy: -91.203
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -1119.524144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.524144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.839718 (E_RNA)
where:
Base-Base interactions energy: -767.788
where: short stacking energy: -320.058
Base-Backbone interact. energy: -1.322
local terms energy: -350.729488
where:
bonds (distance) C4'-P energy: -61.743
bonds (distance) P-C4' energy: -71.203
flat angles C4'-P-C4' energy: -79.405
flat angles P-C4'-P energy: -46.943
tors. eta vs tors. theta energy: -91.436
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -1029.563178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.563178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.774755 (E_RNA)
where:
Base-Base interactions energy: -683.692
where: short stacking energy: -300.081
Base-Backbone interact. energy: -0.440
local terms energy: -345.642695
where:
bonds (distance) C4'-P energy: -64.535
bonds (distance) P-C4' energy: -61.971
flat angles C4'-P-C4' energy: -73.263
flat angles P-C4'-P energy: -58.862
tors. eta vs tors. theta energy: -87.011
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -964.303628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.303628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.651528 (E_RNA)
where:
Base-Base interactions energy: -665.738
where: short stacking energy: -286.634
Base-Backbone interact. energy: 0.380
local terms energy: -299.293601
where:
bonds (distance) C4'-P energy: -48.465
bonds (distance) P-C4' energy: -67.974
flat angles C4'-P-C4' energy: -63.962
flat angles P-C4'-P energy: -41.264
tors. eta vs tors. theta energy: -77.628
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -892.473738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.473738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.145094 (E_RNA)
where:
Base-Base interactions energy: -611.719
where: short stacking energy: -264.428
Base-Backbone interact. energy: 2.664
local terms energy: -284.090523
where:
bonds (distance) C4'-P energy: -51.169
bonds (distance) P-C4' energy: -61.641
flat angles C4'-P-C4' energy: -58.992
flat angles P-C4'-P energy: -37.618
tors. eta vs tors. theta energy: -74.671
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -834.247327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.247327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.681987 (E_RNA)
where:
Base-Base interactions energy: -551.792
where: short stacking energy: -255.889
Base-Backbone interact. energy: -0.888
local terms energy: -286.001941
where:
bonds (distance) C4'-P energy: -45.583
bonds (distance) P-C4' energy: -59.466
flat angles C4'-P-C4' energy: -66.349
flat angles P-C4'-P energy: -47.482
tors. eta vs tors. theta energy: -67.122
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: 8, replica: 7
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -806.053349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.053349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.440518 (E_RNA)
where:
Base-Base interactions energy: -534.170
where: short stacking energy: -231.614
Base-Backbone interact. energy: -0.679
local terms energy: -272.109598
where:
bonds (distance) C4'-P energy: -49.032
bonds (distance) P-C4' energy: -59.856
flat angles C4'-P-C4' energy: -66.434
flat angles P-C4'-P energy: -38.252
tors. eta vs tors. theta energy: -58.536
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -785.741560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.741560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.519390 (E_RNA)
where:
Base-Base interactions energy: -526.064
where: short stacking energy: -222.276
Base-Backbone interact. energy: -0.960
local terms energy: -259.495346
where:
bonds (distance) C4'-P energy: -44.456
bonds (distance) P-C4' energy: -63.078
flat angles C4'-P-C4' energy: -68.318
flat angles P-C4'-P energy: -29.882
tors. eta vs tors. theta energy: -53.762
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -761.105092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.105092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.536563 (E_RNA)
where:
Base-Base interactions energy: -519.861
where: short stacking energy: -216.328
Base-Backbone interact. energy: 1.720
local terms energy: -243.394969
where:
bonds (distance) C4'-P energy: -47.088
bonds (distance) P-C4' energy: -52.611
flat angles C4'-P-C4' energy: -62.416
flat angles P-C4'-P energy: -33.864
tors. eta vs tors. theta energy: -47.416
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -1276.635958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.635958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.771146 (E_RNA)
where:
Base-Base interactions energy: -927.621
where: short stacking energy: -358.035
Base-Backbone interact. energy: -2.287
local terms energy: -347.394068
where:
bonds (distance) C4'-P energy: -71.617
bonds (distance) P-C4' energy: -53.312
flat angles C4'-P-C4' energy: -72.169
flat angles P-C4'-P energy: -54.559
tors. eta vs tors. theta energy: -95.737
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -1226.107234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.107234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.510259 (E_RNA)
where:
Base-Base interactions energy: -880.565
where: short stacking energy: -349.797
Base-Backbone interact. energy: -1.922
local terms energy: -344.022764
where:
bonds (distance) C4'-P energy: -64.166
bonds (distance) P-C4' energy: -66.025
flat angles C4'-P-C4' energy: -69.731
flat angles P-C4'-P energy: -51.736
tors. eta vs tors. theta energy: -92.364
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -1114.819982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.819982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.449878 (E_RNA)
where:
Base-Base interactions energy: -774.913
where: short stacking energy: -313.399
Base-Backbone interact. energy: 1.345
local terms energy: -341.881760
where:
bonds (distance) C4'-P energy: -70.082
bonds (distance) P-C4' energy: -65.307
flat angles C4'-P-C4' energy: -77.193
flat angles P-C4'-P energy: -48.587
tors. eta vs tors. theta energy: -80.713
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -1028.391710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.391710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.189259 (E_RNA)
where:
Base-Base interactions energy: -693.123
where: short stacking energy: -293.772
Base-Backbone interact. energy: 1.426
local terms energy: -337.491545
where:
bonds (distance) C4'-P energy: -63.687
bonds (distance) P-C4' energy: -62.766
flat angles C4'-P-C4' energy: -73.567
flat angles P-C4'-P energy: -53.645
tors. eta vs tors. theta energy: -83.825
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -951.338322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.338322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.807092 (E_RNA)
where:
Base-Base interactions energy: -642.129
where: short stacking energy: -283.167
Base-Backbone interact. energy: 0.245
local terms energy: -309.923534
where:
bonds (distance) C4'-P energy: -49.865
bonds (distance) P-C4' energy: -63.791
flat angles C4'-P-C4' energy: -76.226
flat angles P-C4'-P energy: -45.460
tors. eta vs tors. theta energy: -74.580
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -850.156159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.156159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.089358 (E_RNA)
where:
Base-Base interactions energy: -563.769
where: short stacking energy: -265.864
Base-Backbone interact. energy: -0.806
local terms energy: -288.830762
where:
bonds (distance) C4'-P energy: -57.538
bonds (distance) P-C4' energy: -60.520
flat angles C4'-P-C4' energy: -66.797
flat angles P-C4'-P energy: -39.639
tors. eta vs tors. theta energy: -64.337
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.316 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -827.726210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.726210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.226305 (E_RNA)
where:
Base-Base interactions energy: -569.899
where: short stacking energy: -251.046
Base-Backbone interact. energy: -0.770
local terms energy: -257.557060
where:
bonds (distance) C4'-P energy: -59.283
bonds (distance) P-C4' energy: -53.869
flat angles C4'-P-C4' energy: -54.212
flat angles P-C4'-P energy: -35.867
tors. eta vs tors. theta energy: -54.326
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -810.208891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.208891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.306451 (E_RNA)
where:
Base-Base interactions energy: -548.342
where: short stacking energy: -226.121
Base-Backbone interact. energy: -0.657
local terms energy: -262.307238
where:
bonds (distance) C4'-P energy: -48.114
bonds (distance) P-C4' energy: -54.093
flat angles C4'-P-C4' energy: -66.045
flat angles P-C4'-P energy: -43.312
tors. eta vs tors. theta energy: -50.744
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -782.035414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.035414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.200522 (E_RNA)
where:
Base-Base interactions energy: -527.780
where: short stacking energy: -236.341
Base-Backbone interact. energy: 3.803
local terms energy: -259.223490
where:
bonds (distance) C4'-P energy: -51.923
bonds (distance) P-C4' energy: -62.170
flat angles C4'-P-C4' energy: -58.511
flat angles P-C4'-P energy: -36.578
tors. eta vs tors. theta energy: -50.041
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -761.498262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.498262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.478965 (E_RNA)
where:
Base-Base interactions energy: -500.101
where: short stacking energy: -211.284
Base-Backbone interact. energy: -0.342
local terms energy: -262.035824
where:
bonds (distance) C4'-P energy: -47.585
bonds (distance) P-C4' energy: -60.228
flat angles C4'-P-C4' energy: -60.228
flat angles P-C4'-P energy: -43.144
tors. eta vs tors. theta energy: -50.851
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -1256.752725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.752725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.004381 (E_RNA)
where:
Base-Base interactions energy: -887.546
where: short stacking energy: -350.826
Base-Backbone interact. energy: -2.906
local terms energy: -366.553092
where:
bonds (distance) C4'-P energy: -71.956
bonds (distance) P-C4' energy: -78.571
flat angles C4'-P-C4' energy: -73.091
flat angles P-C4'-P energy: -53.119
tors. eta vs tors. theta energy: -89.816
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -1225.526511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.526511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.770929 (E_RNA)
where:
Base-Base interactions energy: -877.736
where: short stacking energy: -351.963
Base-Backbone interact. energy: -1.592
local terms energy: -346.442153
where:
bonds (distance) C4'-P energy: -58.877
bonds (distance) P-C4' energy: -68.344
flat angles C4'-P-C4' energy: -75.786
flat angles P-C4'-P energy: -47.241
tors. eta vs tors. theta energy: -96.194
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -1122.736480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.736480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.199436 (E_RNA)
where:
Base-Base interactions energy: -784.311
where: short stacking energy: -329.324
Base-Backbone interact. energy: -2.053
local terms energy: -336.835672
where:
bonds (distance) C4'-P energy: -59.687
bonds (distance) P-C4' energy: -64.884
flat angles C4'-P-C4' energy: -68.961
flat angles P-C4'-P energy: -56.437
tors. eta vs tors. theta energy: -86.867
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -1040.496036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.496036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.841878 (E_RNA)
where:
Base-Base interactions energy: -723.155
where: short stacking energy: -315.684
Base-Backbone interact. energy: 2.637
local terms energy: -320.323288
where:
bonds (distance) C4'-P energy: -58.148
bonds (distance) P-C4' energy: -57.927
flat angles C4'-P-C4' energy: -67.946
flat angles P-C4'-P energy: -54.489
tors. eta vs tors. theta energy: -81.813
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -922.547111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.547111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.203633 (E_RNA)
where:
Base-Base interactions energy: -613.132
where: short stacking energy: -257.714
Base-Backbone interact. energy: -3.229
local terms energy: -306.842617
where:
bonds (distance) C4'-P energy: -65.132
bonds (distance) P-C4' energy: -62.218
flat angles C4'-P-C4' energy: -65.481
flat angles P-C4'-P energy: -55.496
tors. eta vs tors. theta energy: -58.516
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -853.560378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.560378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.956490 (E_RNA)
where:
Base-Base interactions energy: -571.436
where: short stacking energy: -247.579
Base-Backbone interact. energy: -0.724
local terms energy: -281.796644
where:
bonds (distance) C4'-P energy: -45.795
bonds (distance) P-C4' energy: -67.485
flat angles C4'-P-C4' energy: -65.831
flat angles P-C4'-P energy: -48.645
tors. eta vs tors. theta energy: -54.041
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -827.093020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.093020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.006484 (E_RNA)
where:
Base-Base interactions energy: -554.730
where: short stacking energy: -236.455
Base-Backbone interact. energy: -2.410
local terms energy: -272.318271
where:
bonds (distance) C4'-P energy: -57.656
bonds (distance) P-C4' energy: -62.289
flat angles C4'-P-C4' energy: -72.212
flat angles P-C4'-P energy: -30.665
tors. eta vs tors. theta energy: -49.496
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -807.611267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.611267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.212411 (E_RNA)
where:
Base-Base interactions energy: -548.376
where: short stacking energy: -234.139
Base-Backbone interact. energy: 0.007
local terms energy: -259.879679
where:
bonds (distance) C4'-P energy: -52.614
bonds (distance) P-C4' energy: -68.456
flat angles C4'-P-C4' energy: -60.359
flat angles P-C4'-P energy: -31.676
tors. eta vs tors. theta energy: -46.775
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -790.181487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.181487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.419997 (E_RNA)
where:
Base-Base interactions energy: -520.892
where: short stacking energy: -225.100
Base-Backbone interact. energy: -0.227
local terms energy: -269.301375
where:
bonds (distance) C4'-P energy: -56.688
bonds (distance) P-C4' energy: -61.782
flat angles C4'-P-C4' energy: -58.872
flat angles P-C4'-P energy: -34.799
tors. eta vs tors. theta energy: -57.160
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -756.453596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.453596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.871247 (E_RNA)
where:
Base-Base interactions energy: -509.391
where: short stacking energy: -206.302
Base-Backbone interact. energy: 2.053
local terms energy: -249.533376
where:
bonds (distance) C4'-P energy: -58.146
bonds (distance) P-C4' energy: -45.400
flat angles C4'-P-C4' energy: -61.364
flat angles P-C4'-P energy: -41.277
tors. eta vs tors. theta energy: -43.346
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -1261.922997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.922997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.118283 (E_RNA)
where:
Base-Base interactions energy: -903.041
where: short stacking energy: -357.192
Base-Backbone interact. energy: -1.124
local terms energy: -357.952974
where:
bonds (distance) C4'-P energy: -71.090
bonds (distance) P-C4' energy: -71.067
flat angles C4'-P-C4' energy: -70.608
flat angles P-C4'-P energy: -48.219
tors. eta vs tors. theta energy: -96.968
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -1196.933882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.933882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.475411 (E_RNA)
where:
Base-Base interactions energy: -843.083
where: short stacking energy: -329.817
Base-Backbone interact. energy: -3.320
local terms energy: -351.072263
where:
bonds (distance) C4'-P energy: -64.902
bonds (distance) P-C4' energy: -67.211
flat angles C4'-P-C4' energy: -74.688
flat angles P-C4'-P energy: -52.084
tors. eta vs tors. theta energy: -92.187
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -1114.347263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.347263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.613650 (E_RNA)
where:
Base-Base interactions energy: -786.624
where: short stacking energy: -326.088
Base-Backbone interact. energy: 2.321
local terms energy: -330.310431
where:
bonds (distance) C4'-P energy: -64.590
bonds (distance) P-C4' energy: -54.922
flat angles C4'-P-C4' energy: -72.552
flat angles P-C4'-P energy: -46.759
tors. eta vs tors. theta energy: -91.487
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -1061.242993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.242993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.345070 (E_RNA)
where:
Base-Base interactions energy: -726.888
where: short stacking energy: -308.480
Base-Backbone interact. energy: -0.910
local terms energy: -333.547074
where:
bonds (distance) C4'-P energy: -52.675
bonds (distance) P-C4' energy: -66.783
flat angles C4'-P-C4' energy: -74.558
flat angles P-C4'-P energy: -51.037
tors. eta vs tors. theta energy: -88.495
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -927.010893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.010893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.610406 (E_RNA)
where:
Base-Base interactions energy: -627.517
where: short stacking energy: -258.176
Base-Backbone interact. energy: 1.305
local terms energy: -301.398420
where:
bonds (distance) C4'-P energy: -60.867
bonds (distance) P-C4' energy: -69.010
flat angles C4'-P-C4' energy: -60.629
flat angles P-C4'-P energy: -43.115
tors. eta vs tors. theta energy: -67.779
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -891.639836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.639836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.911755 (E_RNA)
where:
Base-Base interactions energy: -609.857
where: short stacking energy: -253.312
Base-Backbone interact. energy: -1.036
local terms energy: -283.306449
where:
bonds (distance) C4'-P energy: -58.126
bonds (distance) P-C4' energy: -60.912
flat angles C4'-P-C4' energy: -68.405
flat angles P-C4'-P energy: -41.539
tors. eta vs tors. theta energy: -54.324
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.287 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -868.643590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.643590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.886861 (E_RNA)
where:
Base-Base interactions energy: -548.479
where: short stacking energy: -246.899
Base-Backbone interact. energy: -1.384
local terms energy: -319.025228
where:
bonds (distance) C4'-P energy: -63.504
bonds (distance) P-C4' energy: -71.217
flat angles C4'-P-C4' energy: -78.761
flat angles P-C4'-P energy: -48.675
tors. eta vs tors. theta energy: -56.869
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -813.024594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.024594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.243953 (E_RNA)
where:
Base-Base interactions energy: -557.269
where: short stacking energy: -263.669
Base-Backbone interact. energy: -1.356
local terms energy: -254.618908
where:
bonds (distance) C4'-P energy: -56.597
bonds (distance) P-C4' energy: -57.373
flat angles C4'-P-C4' energy: -48.322
flat angles P-C4'-P energy: -36.289
tors. eta vs tors. theta energy: -56.038
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -772.471426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.471426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.315128 (E_RNA)
where:
Base-Base interactions energy: -519.749
where: short stacking energy: -228.056
Base-Backbone interact. energy: 0.029
local terms energy: -253.630359
where:
bonds (distance) C4'-P energy: -49.720
bonds (distance) P-C4' energy: -54.290
flat angles C4'-P-C4' energy: -67.918
flat angles P-C4'-P energy: -29.814
tors. eta vs tors. theta energy: -51.890
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -753.264934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.264934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.869144 (E_RNA)
where:
Base-Base interactions energy: -498.978
where: short stacking energy: -197.560
Base-Backbone interact. energy: 0.800
local terms energy: -255.690879
where:
bonds (distance) C4'-P energy: -60.433
bonds (distance) P-C4' energy: -50.963
flat angles C4'-P-C4' energy: -57.864
flat angles P-C4'-P energy: -42.852
tors. eta vs tors. theta energy: -43.580
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -1258.870397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.870397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.417003 (E_RNA)
where:
Base-Base interactions energy: -878.157
where: short stacking energy: -350.676
Base-Backbone interact. energy: -4.326
local terms energy: -376.934699
where:
bonds (distance) C4'-P energy: -76.187
bonds (distance) P-C4' energy: -72.530
flat angles C4'-P-C4' energy: -78.270
flat angles P-C4'-P energy: -49.614
tors. eta vs tors. theta energy: -100.334
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -1187.553962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.553962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.790297 (E_RNA)
where:
Base-Base interactions energy: -846.228
where: short stacking energy: -319.163
Base-Backbone interact. energy: -0.713
local terms energy: -340.849228
where:
bonds (distance) C4'-P energy: -66.178
bonds (distance) P-C4' energy: -67.399
flat angles C4'-P-C4' energy: -65.580
flat angles P-C4'-P energy: -51.944
tors. eta vs tors. theta energy: -89.749
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -1134.286911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.286911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.489037 (E_RNA)
where:
Base-Base interactions energy: -795.453
where: short stacking energy: -322.102
Base-Backbone interact. energy: -0.572
local terms energy: -338.464148
where:
bonds (distance) C4'-P energy: -64.766
bonds (distance) P-C4' energy: -64.248
flat angles C4'-P-C4' energy: -68.263
flat angles P-C4'-P energy: -47.440
tors. eta vs tors. theta energy: -93.748
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -1073.974235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.974235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.241505 (E_RNA)
where:
Base-Base interactions energy: -740.773
where: short stacking energy: -328.012
Base-Backbone interact. energy: -2.632
local terms energy: -330.836064
where:
bonds (distance) C4'-P energy: -55.771
bonds (distance) P-C4' energy: -60.513
flat angles C4'-P-C4' energy: -72.892
flat angles P-C4'-P energy: -43.259
tors. eta vs tors. theta energy: -98.401
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -943.738370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.738370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.938169 (E_RNA)
where:
Base-Base interactions energy: -630.736
where: short stacking energy: -286.989
Base-Backbone interact. energy: 1.566
local terms energy: -314.768459
where:
bonds (distance) C4'-P energy: -68.037
bonds (distance) P-C4' energy: -71.969
flat angles C4'-P-C4' energy: -66.797
flat angles P-C4'-P energy: -41.240
tors. eta vs tors. theta energy: -66.725
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -862.076495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.076495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.088318 (E_RNA)
where:
Base-Base interactions energy: -567.497
where: short stacking energy: -260.272
Base-Backbone interact. energy: -1.816
local terms energy: -293.774740
where:
bonds (distance) C4'-P energy: -58.543
bonds (distance) P-C4' energy: -63.762
flat angles C4'-P-C4' energy: -62.200
flat angles P-C4'-P energy: -49.461
tors. eta vs tors. theta energy: -59.808
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -854.477484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.477484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.563936 (E_RNA)
where:
Base-Base interactions energy: -556.483
where: short stacking energy: -245.209
Base-Backbone interact. energy: -0.391
local terms energy: -298.689642
where:
bonds (distance) C4'-P energy: -68.681
bonds (distance) P-C4' energy: -67.268
flat angles C4'-P-C4' energy: -59.685
flat angles P-C4'-P energy: -38.091
tors. eta vs tors. theta energy: -64.965
Dist. restrs. and SS energy: 1.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -803.867267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.867267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.693904 (E_RNA)
where:
Base-Base interactions energy: -517.940
where: short stacking energy: -238.577
Base-Backbone interact. energy: -0.377
local terms energy: -286.377212
where:
bonds (distance) C4'-P energy: -68.650
bonds (distance) P-C4' energy: -60.736
flat angles C4'-P-C4' energy: -62.246
flat angles P-C4'-P energy: -43.381
tors. eta vs tors. theta energy: -51.364
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -783.757389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.757389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.556104 (E_RNA)
where:
Base-Base interactions energy: -527.376
where: short stacking energy: -231.959
Base-Backbone interact. energy: -0.572
local terms energy: -256.608044
where:
bonds (distance) C4'-P energy: -47.060
bonds (distance) P-C4' energy: -54.574
flat angles C4'-P-C4' energy: -58.072
flat angles P-C4'-P energy: -39.110
tors. eta vs tors. theta energy: -57.792
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -782.674461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.674461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.400350 (E_RNA)
where:
Base-Base interactions energy: -521.027
where: short stacking energy: -222.447
Base-Backbone interact. energy: -0.854
local terms energy: -261.519177
where:
bonds (distance) C4'-P energy: -66.785
bonds (distance) P-C4' energy: -59.349
flat angles C4'-P-C4' energy: -50.547
flat angles P-C4'-P energy: -33.320
tors. eta vs tors. theta energy: -51.518
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -1275.939254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.939254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.031667 (E_RNA)
where:
Base-Base interactions energy: -916.680
where: short stacking energy: -351.708
Base-Backbone interact. energy: 2.538
local terms energy: -361.890434
where:
bonds (distance) C4'-P energy: -70.660
bonds (distance) P-C4' energy: -65.846
flat angles C4'-P-C4' energy: -78.496
flat angles P-C4'-P energy: -47.910
tors. eta vs tors. theta energy: -98.979
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -1180.255379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.255379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.798173 (E_RNA)
where:
Base-Base interactions energy: -833.649
where: short stacking energy: -320.165
Base-Backbone interact. energy: -1.247
local terms energy: -345.902276
where:
bonds (distance) C4'-P energy: -63.488
bonds (distance) P-C4' energy: -62.432
flat angles C4'-P-C4' energy: -72.593
flat angles P-C4'-P energy: -56.727
tors. eta vs tors. theta energy: -90.662
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -1130.327713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.327713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.170120 (E_RNA)
where:
Base-Base interactions energy: -803.415
where: short stacking energy: -339.487
Base-Backbone interact. energy: -1.034
local terms energy: -326.721279
where:
bonds (distance) C4'-P energy: -50.902
bonds (distance) P-C4' energy: -67.741
flat angles C4'-P-C4' energy: -65.613
flat angles P-C4'-P energy: -52.762
tors. eta vs tors. theta energy: -89.703
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -1106.158088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.158088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.829073 (E_RNA)
where:
Base-Base interactions energy: -789.459
where: short stacking energy: -331.618
Base-Backbone interact. energy: -0.113
local terms energy: -317.256237
where:
bonds (distance) C4'-P energy: -57.817
bonds (distance) P-C4' energy: -61.372
flat angles C4'-P-C4' energy: -69.046
flat angles P-C4'-P energy: -44.782
tors. eta vs tors. theta energy: -84.240
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -961.590396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.590396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.882127 (E_RNA)
where:
Base-Base interactions energy: -643.832
where: short stacking energy: -269.044
Base-Backbone interact. energy: 0.787
local terms energy: -318.837093
where:
bonds (distance) C4'-P energy: -67.132
bonds (distance) P-C4' energy: -65.623
flat angles C4'-P-C4' energy: -66.437
flat angles P-C4'-P energy: -44.588
tors. eta vs tors. theta energy: -75.058
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -892.448827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.448827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.444007 (E_RNA)
where:
Base-Base interactions energy: -583.036
where: short stacking energy: -264.880
Base-Backbone interact. energy: -2.138
local terms energy: -308.269676
where:
bonds (distance) C4'-P energy: -66.999
bonds (distance) P-C4' energy: -52.257
flat angles C4'-P-C4' energy: -67.291
flat angles P-C4'-P energy: -49.677
tors. eta vs tors. theta energy: -72.045
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: 7
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -833.720938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.720938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.973583 (E_RNA)
where:
Base-Base interactions energy: -561.418
where: short stacking energy: -233.822
Base-Backbone interact. energy: -1.861
local terms energy: -271.321002
where:
bonds (distance) C4'-P energy: -43.954
bonds (distance) P-C4' energy: -66.211
flat angles C4'-P-C4' energy: -67.208
flat angles P-C4'-P energy: -35.650
tors. eta vs tors. theta energy: -58.298
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -821.608552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.608552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.244070 (E_RNA)
where:
Base-Base interactions energy: -558.183
where: short stacking energy: -246.395
Base-Backbone interact. energy: -0.823
local terms energy: -263.238152
where:
bonds (distance) C4'-P energy: -47.494
bonds (distance) P-C4' energy: -56.806
flat angles C4'-P-C4' energy: -56.127
flat angles P-C4'-P energy: -45.706
tors. eta vs tors. theta energy: -57.106
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -793.198605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.198605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.941995 (E_RNA)
where:
Base-Base interactions energy: -514.573
where: short stacking energy: -221.024
Base-Backbone interact. energy: -0.087
local terms energy: -279.281736
where:
bonds (distance) C4'-P energy: -55.974
bonds (distance) P-C4' energy: -56.473
flat angles C4'-P-C4' energy: -67.205
flat angles P-C4'-P energy: -52.120
tors. eta vs tors. theta energy: -47.509
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -779.022718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.022718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.682621 (E_RNA)
where:
Base-Base interactions energy: -524.778
where: short stacking energy: -230.273
Base-Backbone interact. energy: -1.067
local terms energy: -253.837938
where:
bonds (distance) C4'-P energy: -51.299
bonds (distance) P-C4' energy: -57.534
flat angles C4'-P-C4' energy: -57.728
flat angles P-C4'-P energy: -30.729
tors. eta vs tors. theta energy: -56.547
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -1271.431102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.431102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.876651 (E_RNA)
where:
Base-Base interactions energy: -917.837
where: short stacking energy: -358.190
Base-Backbone interact. energy: -1.153
local terms energy: -352.996449
where:
bonds (distance) C4'-P energy: -58.299
bonds (distance) P-C4' energy: -69.236
flat angles C4'-P-C4' energy: -79.645
flat angles P-C4'-P energy: -46.499
tors. eta vs tors. theta energy: -99.316
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -1171.859499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.859499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.207285 (E_RNA)
where:
Base-Base interactions energy: -840.415
where: short stacking energy: -327.798
Base-Backbone interact. energy: 0.577
local terms energy: -332.368829
where:
bonds (distance) C4'-P energy: -57.092
bonds (distance) P-C4' energy: -65.661
flat angles C4'-P-C4' energy: -73.711
flat angles P-C4'-P energy: -45.706
tors. eta vs tors. theta energy: -90.199
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -1116.300430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.300430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.882361 (E_RNA)
where:
Base-Base interactions energy: -766.431
where: short stacking energy: -339.570
Base-Backbone interact. energy: -1.351
local terms energy: -349.100102
where:
bonds (distance) C4'-P energy: -57.300
bonds (distance) P-C4' energy: -66.181
flat angles C4'-P-C4' energy: -71.192
flat angles P-C4'-P energy: -53.982
tors. eta vs tors. theta energy: -100.445
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -1103.019351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.019351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.508311 (E_RNA)
where:
Base-Base interactions energy: -779.878
where: short stacking energy: -316.499
Base-Backbone interact. energy: -0.110
local terms energy: -323.520256
where:
bonds (distance) C4'-P energy: -53.781
bonds (distance) P-C4' energy: -68.893
flat angles C4'-P-C4' energy: -63.555
flat angles P-C4'-P energy: -50.502
tors. eta vs tors. theta energy: -86.790
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -934.611809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.611809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.165632 (E_RNA)
where:
Base-Base interactions energy: -629.738
where: short stacking energy: -261.002
Base-Backbone interact. energy: 1.239
local terms energy: -306.665871
where:
bonds (distance) C4'-P energy: -66.072
bonds (distance) P-C4' energy: -66.576
flat angles C4'-P-C4' energy: -71.001
flat angles P-C4'-P energy: -38.454
tors. eta vs tors. theta energy: -64.563
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -903.963173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.963173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.842360 (E_RNA)
where:
Base-Base interactions energy: -600.361
where: short stacking energy: -274.330
Base-Backbone interact. energy: 0.884
local terms energy: -305.365437
where:
bonds (distance) C4'-P energy: -57.491
bonds (distance) P-C4' energy: -62.415
flat angles C4'-P-C4' energy: -64.190
flat angles P-C4'-P energy: -42.058
tors. eta vs tors. theta energy: -79.212
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -851.976986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.976986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.970159 (E_RNA)
where:
Base-Base interactions energy: -568.181
where: short stacking energy: -255.256
Base-Backbone interact. energy: -0.862
local terms energy: -283.926735
where:
bonds (distance) C4'-P energy: -55.028
bonds (distance) P-C4' energy: -56.925
flat angles C4'-P-C4' energy: -71.191
flat angles P-C4'-P energy: -38.000
tors. eta vs tors. theta energy: -62.783
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -800.867977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.867977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.180600 (E_RNA)
where:
Base-Base interactions energy: -562.148
where: short stacking energy: -257.244
Base-Backbone interact. energy: 0.273
local terms energy: -239.306233
where:
bonds (distance) C4'-P energy: -49.191
bonds (distance) P-C4' energy: -47.287
flat angles C4'-P-C4' energy: -54.213
flat angles P-C4'-P energy: -37.175
tors. eta vs tors. theta energy: -51.440
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -785.761832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.761832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.665546 (E_RNA)
where:
Base-Base interactions energy: -540.469
where: short stacking energy: -231.452
Base-Backbone interact. energy: 0.577
local terms energy: -246.773585
where:
bonds (distance) C4'-P energy: -40.795
bonds (distance) P-C4' energy: -59.978
flat angles C4'-P-C4' energy: -56.505
flat angles P-C4'-P energy: -37.288
tors. eta vs tors. theta energy: -52.208
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -752.572832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.572832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.277405 (E_RNA)
where:
Base-Base interactions energy: -499.112
where: short stacking energy: -204.860
Base-Backbone interact. energy: 1.656
local terms energy: -255.821493
where:
bonds (distance) C4'-P energy: -51.502
bonds (distance) P-C4' energy: -61.315
flat angles C4'-P-C4' energy: -68.343
flat angles P-C4'-P energy: -38.779
tors. eta vs tors. theta energy: -35.882
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -1271.330652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.330652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.537917 (E_RNA)
where:
Base-Base interactions energy: -913.508
where: short stacking energy: -373.450
Base-Backbone interact. energy: -0.983
local terms energy: -357.047008
where:
bonds (distance) C4'-P energy: -66.118
bonds (distance) P-C4' energy: -65.318
flat angles C4'-P-C4' energy: -78.678
flat angles P-C4'-P energy: -48.193
tors. eta vs tors. theta energy: -98.740
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -1216.533708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.533708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.033137 (E_RNA)
where:
Base-Base interactions energy: -838.333
where: short stacking energy: -355.175
Base-Backbone interact. energy: -3.970
local terms energy: -374.730214
where:
bonds (distance) C4'-P energy: -71.022
bonds (distance) P-C4' energy: -71.067
flat angles C4'-P-C4' energy: -79.043
flat angles P-C4'-P energy: -52.787
tors. eta vs tors. theta energy: -100.812
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -1117.826341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.826341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.661050 (E_RNA)
where:
Base-Base interactions energy: -761.797
where: short stacking energy: -332.517
Base-Backbone interact. energy: -3.098
local terms energy: -353.766334
where:
bonds (distance) C4'-P energy: -61.060
bonds (distance) P-C4' energy: -63.307
flat angles C4'-P-C4' energy: -72.516
flat angles P-C4'-P energy: -55.632
tors. eta vs tors. theta energy: -101.251
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -1104.925193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.925193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.406399 (E_RNA)
where:
Base-Base interactions energy: -778.268
where: short stacking energy: -324.240
Base-Backbone interact. energy: -1.309
local terms energy: -325.829101
where:
bonds (distance) C4'-P energy: -53.772
bonds (distance) P-C4' energy: -52.433
flat angles C4'-P-C4' energy: -73.329
flat angles P-C4'-P energy: -56.195
tors. eta vs tors. theta energy: -90.100
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -931.981912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.981912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.513129 (E_RNA)
where:
Base-Base interactions energy: -636.020
where: short stacking energy: -282.232
Base-Backbone interact. energy: -0.544
local terms energy: -295.948720
where:
bonds (distance) C4'-P energy: -47.805
bonds (distance) P-C4' energy: -67.717
flat angles C4'-P-C4' energy: -71.458
flat angles P-C4'-P energy: -45.899
tors. eta vs tors. theta energy: -63.070
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -867.134403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.134403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.608340 (E_RNA)
where:
Base-Base interactions energy: -567.740
where: short stacking energy: -259.319
Base-Backbone interact. energy: -1.008
local terms energy: -298.859467
where:
bonds (distance) C4'-P energy: -65.061
bonds (distance) P-C4' energy: -59.090
flat angles C4'-P-C4' energy: -60.874
flat angles P-C4'-P energy: -51.209
tors. eta vs tors. theta energy: -62.626
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -832.875749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.875749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.524900 (E_RNA)
where:
Base-Base interactions energy: -535.430
where: short stacking energy: -238.499
Base-Backbone interact. energy: -0.261
local terms energy: -297.833930
where:
bonds (distance) C4'-P energy: -68.154
bonds (distance) P-C4' energy: -62.111
flat angles C4'-P-C4' energy: -61.880
flat angles P-C4'-P energy: -40.302
tors. eta vs tors. theta energy: -65.386
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -826.884822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.884822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.584922 (E_RNA)
where:
Base-Base interactions energy: -546.377
where: short stacking energy: -223.519
Base-Backbone interact. energy: -0.415
local terms energy: -282.792645
where:
bonds (distance) C4'-P energy: -57.321
bonds (distance) P-C4' energy: -61.011
flat angles C4'-P-C4' energy: -64.823
flat angles P-C4'-P energy: -36.816
tors. eta vs tors. theta energy: -62.822
Dist. restrs. and SS energy: 2.700 (S_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: 319
Temperature: 1.300000
Total energy: -805.461448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.461448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.096579 (E_RNA)
where:
Base-Base interactions energy: -538.190
where: short stacking energy: -235.500
Base-Backbone interact. energy: -0.002
local terms energy: -267.904838
where:
bonds (distance) C4'-P energy: -61.185
bonds (distance) P-C4' energy: -60.179
flat angles C4'-P-C4' energy: -60.850
flat angles P-C4'-P energy: -33.167
tors. eta vs tors. theta energy: -52.524
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -791.828604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.828604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.450014 (E_RNA)
where:
Base-Base interactions energy: -528.472
where: short stacking energy: -215.293
Base-Backbone interact. energy: -0.582
local terms energy: -263.395835
where:
bonds (distance) C4'-P energy: -49.790
bonds (distance) P-C4' energy: -52.042
flat angles C4'-P-C4' energy: -63.562
flat angles P-C4'-P energy: -47.259
tors. eta vs tors. theta energy: -50.743
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -1267.365086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.365086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.763270 (E_RNA)
where:
Base-Base interactions energy: -914.038
where: short stacking energy: -378.945
Base-Backbone interact. energy: 0.351
local terms energy: -354.075691
where:
bonds (distance) C4'-P energy: -63.291
bonds (distance) P-C4' energy: -69.450
flat angles C4'-P-C4' energy: -69.741
flat angles P-C4'-P energy: -51.330
tors. eta vs tors. theta energy: -100.264
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -1208.523921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.523921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.795079 (E_RNA)
where:
Base-Base interactions energy: -859.091
where: short stacking energy: -343.725
Base-Backbone interact. energy: -3.168
local terms energy: -346.536668
where:
bonds (distance) C4'-P energy: -59.753
bonds (distance) P-C4' energy: -65.832
flat angles C4'-P-C4' energy: -77.544
flat angles P-C4'-P energy: -45.628
tors. eta vs tors. theta energy: -97.779
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -1125.016705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.016705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.213366 (E_RNA)
where:
Base-Base interactions energy: -787.980
where: short stacking energy: -321.041
Base-Backbone interact. energy: -0.795
local terms energy: -336.438102
where:
bonds (distance) C4'-P energy: -68.083
bonds (distance) P-C4' energy: -60.791
flat angles C4'-P-C4' energy: -72.567
flat angles P-C4'-P energy: -52.213
tors. eta vs tors. theta energy: -82.784
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -1086.645144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.645144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.118857 (E_RNA)
where:
Base-Base interactions energy: -754.730
where: short stacking energy: -318.860
Base-Backbone interact. energy: -1.826
local terms energy: -330.562026
where:
bonds (distance) C4'-P energy: -58.484
bonds (distance) P-C4' energy: -63.690
flat angles C4'-P-C4' energy: -63.241
flat angles P-C4'-P energy: -48.328
tors. eta vs tors. theta energy: -96.820
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -940.178595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.178595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.993138 (E_RNA)
where:
Base-Base interactions energy: -636.163
where: short stacking energy: -268.904
Base-Backbone interact. energy: -0.748
local terms energy: -304.082792
where:
bonds (distance) C4'-P energy: -50.200
bonds (distance) P-C4' energy: -65.988
flat angles C4'-P-C4' energy: -70.377
flat angles P-C4'-P energy: -49.085
tors. eta vs tors. theta energy: -68.432
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -869.570735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.570735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.074326 (E_RNA)
where:
Base-Base interactions energy: -578.545
where: short stacking energy: -266.259
Base-Backbone interact. energy: -0.024
local terms energy: -291.505302
where:
bonds (distance) C4'-P energy: -61.148
bonds (distance) P-C4' energy: -57.224
flat angles C4'-P-C4' energy: -60.675
flat angles P-C4'-P energy: -49.242
tors. eta vs tors. theta energy: -63.216
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -831.406019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.406019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.504902 (E_RNA)
where:
Base-Base interactions energy: -548.837
where: short stacking energy: -247.175
Base-Backbone interact. energy: 0.883
local terms energy: -284.551220
where:
bonds (distance) C4'-P energy: -50.843
bonds (distance) P-C4' energy: -61.763
flat angles C4'-P-C4' energy: -65.447
flat angles P-C4'-P energy: -45.675
tors. eta vs tors. theta energy: -60.822
Dist. restrs. and SS energy: 1.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -798.928058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.928058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.548736 (E_RNA)
where:
Base-Base interactions energy: -546.308
where: short stacking energy: -245.504
Base-Backbone interact. energy: -0.092
local terms energy: -253.195608
where:
bonds (distance) C4'-P energy: -60.556
bonds (distance) P-C4' energy: -39.886
flat angles C4'-P-C4' energy: -55.466
flat angles P-C4'-P energy: -36.075
tors. eta vs tors. theta energy: -61.213
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -762.962981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.962981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.591278 (E_RNA)
where:
Base-Base interactions energy: -497.458
where: short stacking energy: -206.442
Base-Backbone interact. energy: -0.884
local terms energy: -265.249730
where:
bonds (distance) C4'-P energy: -54.211
bonds (distance) P-C4' energy: -61.570
flat angles C4'-P-C4' energy: -61.226
flat angles P-C4'-P energy: -41.481
tors. eta vs tors. theta energy: -46.762
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -770.558659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.558659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.918212 (E_RNA)
where:
Base-Base interactions energy: -515.526
where: short stacking energy: -213.310
Base-Backbone interact. energy: -1.883
local terms energy: -253.509756
where:
bonds (distance) C4'-P energy: -46.505
bonds (distance) P-C4' energy: -53.591
flat angles C4'-P-C4' energy: -60.292
flat angles P-C4'-P energy: -37.320
tors. eta vs tors. theta energy: -55.801
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -1265.679100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.679100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.047910 (E_RNA)
where:
Base-Base interactions energy: -894.842
where: short stacking energy: -371.062
Base-Backbone interact. energy: -0.931
local terms energy: -370.274076
where:
bonds (distance) C4'-P energy: -59.821
bonds (distance) P-C4' energy: -73.290
flat angles C4'-P-C4' energy: -76.617
flat angles P-C4'-P energy: -59.838
tors. eta vs tors. theta energy: -100.708
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -1204.718462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.718462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.131732 (E_RNA)
where:
Base-Base interactions energy: -860.588
where: short stacking energy: -341.711
Base-Backbone interact. energy: -1.880
local terms energy: -344.561049
where:
bonds (distance) C4'-P energy: -63.699
bonds (distance) P-C4' energy: -68.070
flat angles C4'-P-C4' energy: -77.067
flat angles P-C4'-P energy: -38.879
tors. eta vs tors. theta energy: -96.846
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -1117.227905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.227905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.507520 (E_RNA)
where:
Base-Base interactions energy: -786.207
where: short stacking energy: -326.551
Base-Backbone interact. energy: 0.664
local terms energy: -331.963677
where:
bonds (distance) C4'-P energy: -65.580
bonds (distance) P-C4' energy: -65.433
flat angles C4'-P-C4' energy: -61.988
flat angles P-C4'-P energy: -47.259
tors. eta vs tors. theta energy: -91.704
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -1037.000123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.000123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.454606 (E_RNA)
where:
Base-Base interactions energy: -710.421
where: short stacking energy: -303.464
Base-Backbone interact. energy: -2.462
local terms energy: -324.570983
where:
bonds (distance) C4'-P energy: -59.833
bonds (distance) P-C4' energy: -64.323
flat angles C4'-P-C4' energy: -64.049
flat angles P-C4'-P energy: -49.475
tors. eta vs tors. theta energy: -86.892
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -968.391010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.391010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.922663 (E_RNA)
where:
Base-Base interactions energy: -663.726
where: short stacking energy: -276.114
Base-Backbone interact. energy: 0.730
local terms energy: -305.925808
where:
bonds (distance) C4'-P energy: -65.212
bonds (distance) P-C4' energy: -66.639
flat angles C4'-P-C4' energy: -60.936
flat angles P-C4'-P energy: -46.545
tors. eta vs tors. theta energy: -66.594
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -892.528921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.528921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.863549 (E_RNA)
where:
Base-Base interactions energy: -592.535
where: short stacking energy: -264.277
Base-Backbone interact. energy: -0.780
local terms energy: -299.548963
where:
bonds (distance) C4'-P energy: -61.632
bonds (distance) P-C4' energy: -69.325
flat angles C4'-P-C4' energy: -65.989
flat angles P-C4'-P energy: -40.976
tors. eta vs tors. theta energy: -61.627
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -847.660316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.660316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.055702 (E_RNA)
where:
Base-Base interactions energy: -559.086
where: short stacking energy: -248.231
Base-Backbone interact. energy: 1.533
local terms energy: -290.503183
where:
bonds (distance) C4'-P energy: -47.666
bonds (distance) P-C4' energy: -69.659
flat angles C4'-P-C4' energy: -68.085
flat angles P-C4'-P energy: -40.786
tors. eta vs tors. theta energy: -64.307
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -807.992961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.992961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.417689 (E_RNA)
where:
Base-Base interactions energy: -531.654
where: short stacking energy: -235.772
Base-Backbone interact. energy: 2.343
local terms energy: -279.107039
where:
bonds (distance) C4'-P energy: -53.374
bonds (distance) P-C4' energy: -65.222
flat angles C4'-P-C4' energy: -69.395
flat angles P-C4'-P energy: -38.229
tors. eta vs tors. theta energy: -52.888
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -786.258914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.258914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.037481 (E_RNA)
where:
Base-Base interactions energy: -527.703
where: short stacking energy: -221.471
Base-Backbone interact. energy: -1.306
local terms energy: -258.801890
where:
bonds (distance) C4'-P energy: -50.142
bonds (distance) P-C4' energy: -61.919
flat angles C4'-P-C4' energy: -59.516
flat angles P-C4'-P energy: -41.953
tors. eta vs tors. theta energy: -45.272
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -754.356580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.356580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.024194 (E_RNA)
where:
Base-Base interactions energy: -512.598
where: short stacking energy: -210.403
Base-Backbone interact. energy: -0.402
local terms energy: -242.024452
where:
bonds (distance) C4'-P energy: -57.338
bonds (distance) P-C4' energy: -60.312
flat angles C4'-P-C4' energy: -50.279
flat angles P-C4'-P energy: -41.925
tors. eta vs tors. theta energy: -32.170
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -1280.347889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.347889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.514999 (E_RNA)
where:
Base-Base interactions energy: -910.070
where: short stacking energy: -372.969
Base-Backbone interact. energy: -2.064
local terms energy: -368.380951
where:
bonds (distance) C4'-P energy: -73.224
bonds (distance) P-C4' energy: -60.892
flat angles C4'-P-C4' energy: -80.350
flat angles P-C4'-P energy: -52.861
tors. eta vs tors. theta energy: -101.054
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -1215.829924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.829924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.369299 (E_RNA)
where:
Base-Base interactions energy: -856.066
where: short stacking energy: -344.163
Base-Backbone interact. energy: -1.490
local terms energy: -359.183940
where:
bonds (distance) C4'-P energy: -64.778
bonds (distance) P-C4' energy: -61.512
flat angles C4'-P-C4' energy: -88.040
flat angles P-C4'-P energy: -52.142
tors. eta vs tors. theta energy: -92.711
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -1115.290997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.290997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.607656 (E_RNA)
where:
Base-Base interactions energy: -780.378
where: short stacking energy: -312.137
Base-Backbone interact. energy: -0.155
local terms energy: -335.074167
where:
bonds (distance) C4'-P energy: -62.259
bonds (distance) P-C4' energy: -76.132
flat angles C4'-P-C4' energy: -73.561
flat angles P-C4'-P energy: -50.336
tors. eta vs tors. theta energy: -72.786
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -1077.622484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.622484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.907393 (E_RNA)
where:
Base-Base interactions energy: -725.374
where: short stacking energy: -300.174
Base-Backbone interact. energy: -3.720
local terms energy: -348.813377
where:
bonds (distance) C4'-P energy: -66.293
bonds (distance) P-C4' energy: -74.369
flat angles C4'-P-C4' energy: -70.905
flat angles P-C4'-P energy: -49.780
tors. eta vs tors. theta energy: -87.467
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -939.627278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.627278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.173619 (E_RNA)
where:
Base-Base interactions energy: -633.333
where: short stacking energy: -270.309
Base-Backbone interact. energy: -2.279
local terms energy: -304.561189
where:
bonds (distance) C4'-P energy: -58.998
bonds (distance) P-C4' energy: -72.827
flat angles C4'-P-C4' energy: -64.728
flat angles P-C4'-P energy: -46.276
tors. eta vs tors. theta energy: -61.733
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -900.958494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.958494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.527660 (E_RNA)
where:
Base-Base interactions energy: -618.212
where: short stacking energy: -269.576
Base-Backbone interact. energy: -0.899
local terms energy: -282.416474
where:
bonds (distance) C4'-P energy: -55.036
bonds (distance) P-C4' energy: -61.911
flat angles C4'-P-C4' energy: -61.390
flat angles P-C4'-P energy: -40.758
tors. eta vs tors. theta energy: -63.321
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -829.630042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.630042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.134034 (E_RNA)
where:
Base-Base interactions energy: -581.409
where: short stacking energy: -258.746
Base-Backbone interact. energy: 3.090
local terms energy: -251.814984
where:
bonds (distance) C4'-P energy: -47.187
bonds (distance) P-C4' energy: -54.781
flat angles C4'-P-C4' energy: -67.731
flat angles P-C4'-P energy: -30.031
tors. eta vs tors. theta energy: -52.085
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -822.260616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.260616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.788914 (E_RNA)
where:
Base-Base interactions energy: -561.742
where: short stacking energy: -233.919
Base-Backbone interact. energy: 2.702
local terms energy: -263.749320
where:
bonds (distance) C4'-P energy: -66.248
bonds (distance) P-C4' energy: -50.517
flat angles C4'-P-C4' energy: -65.452
flat angles P-C4'-P energy: -23.945
tors. eta vs tors. theta energy: -57.588
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -793.152899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.152899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.958761 (E_RNA)
where:
Base-Base interactions energy: -529.432
where: short stacking energy: -227.684
Base-Backbone interact. energy: -1.171
local terms energy: -263.356367
where:
bonds (distance) C4'-P energy: -59.840
bonds (distance) P-C4' energy: -50.092
flat angles C4'-P-C4' energy: -54.544
flat angles P-C4'-P energy: -45.701
tors. eta vs tors. theta energy: -53.180
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -750.697836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.697836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.424140 (E_RNA)
where:
Base-Base interactions energy: -518.172
where: short stacking energy: -209.033
Base-Backbone interact. energy: -0.445
local terms energy: -233.527971
where:
bonds (distance) C4'-P energy: -53.285
bonds (distance) P-C4' energy: -51.515
flat angles C4'-P-C4' energy: -56.834
flat angles P-C4'-P energy: -20.148
tors. eta vs tors. theta energy: -51.746
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -1284.922708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.922708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.103584 (E_RNA)
where:
Base-Base interactions energy: -919.777
where: short stacking energy: -352.446
Base-Backbone interact. energy: 0.107
local terms energy: -365.433645
where:
bonds (distance) C4'-P energy: -66.917
bonds (distance) P-C4' energy: -71.265
flat angles C4'-P-C4' energy: -76.601
flat angles P-C4'-P energy: -54.394
tors. eta vs tors. theta energy: -96.256
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -1209.799351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.799351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.392079 (E_RNA)
where:
Base-Base interactions energy: -852.874
where: short stacking energy: -344.503
Base-Backbone interact. energy: -2.866
local terms energy: -354.651675
where:
bonds (distance) C4'-P energy: -69.268
bonds (distance) P-C4' energy: -62.790
flat angles C4'-P-C4' energy: -71.807
flat angles P-C4'-P energy: -56.921
tors. eta vs tors. theta energy: -93.865
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -1128.119336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.119336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.359124 (E_RNA)
where:
Base-Base interactions energy: -788.404
where: short stacking energy: -320.078
Base-Backbone interact. energy: 1.265
local terms energy: -341.220453
where:
bonds (distance) C4'-P energy: -61.602
bonds (distance) P-C4' energy: -65.750
flat angles C4'-P-C4' energy: -80.344
flat angles P-C4'-P energy: -55.010
tors. eta vs tors. theta energy: -78.514
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -1087.601406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.601406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.568639 (E_RNA)
where:
Base-Base interactions energy: -751.754
where: short stacking energy: -326.391
Base-Backbone interact. energy: -3.000
local terms energy: -333.815087
where:
bonds (distance) C4'-P energy: -57.842
bonds (distance) P-C4' energy: -63.403
flat angles C4'-P-C4' energy: -75.378
flat angles P-C4'-P energy: -41.288
tors. eta vs tors. theta energy: -95.903
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -967.862586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.862586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.311876 (E_RNA)
where:
Base-Base interactions energy: -668.972
where: short stacking energy: -285.083
Base-Backbone interact. energy: 0.141
local terms energy: -299.480642
where:
bonds (distance) C4'-P energy: -54.549
bonds (distance) P-C4' energy: -66.141
flat angles C4'-P-C4' energy: -62.474
flat angles P-C4'-P energy: -42.886
tors. eta vs tors. theta energy: -73.430
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -894.230550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.230550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.826605 (E_RNA)
where:
Base-Base interactions energy: -615.394
where: short stacking energy: -259.838
Base-Backbone interact. energy: 0.168
local terms energy: -280.472176
where:
bonds (distance) C4'-P energy: -60.865
bonds (distance) P-C4' energy: -58.063
flat angles C4'-P-C4' energy: -52.441
flat angles P-C4'-P energy: -41.412
tors. eta vs tors. theta energy: -67.692
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -821.158894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.158894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.174626 (E_RNA)
where:
Base-Base interactions energy: -554.554
where: short stacking energy: -228.151
Base-Backbone interact. energy: 2.658
local terms energy: -270.278566
where:
bonds (distance) C4'-P energy: -50.221
bonds (distance) P-C4' energy: -69.321
flat angles C4'-P-C4' energy: -62.500
flat angles P-C4'-P energy: -37.362
tors. eta vs tors. theta energy: -50.875
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: 8, replica: 9
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -790.589796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.589796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.300448 (E_RNA)
where:
Base-Base interactions energy: -527.536
where: short stacking energy: -230.575
Base-Backbone interact. energy: -0.701
local terms energy: -263.063550
where:
bonds (distance) C4'-P energy: -52.824
bonds (distance) P-C4' energy: -56.890
flat angles C4'-P-C4' energy: -53.363
flat angles P-C4'-P energy: -39.964
tors. eta vs tors. theta energy: -60.023
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -790.566158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.566158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.902186 (E_RNA)
where:
Base-Base interactions energy: -528.242
where: short stacking energy: -231.978
Base-Backbone interact. energy: -0.106
local terms energy: -262.553761
where:
bonds (distance) C4'-P energy: -49.795
bonds (distance) P-C4' energy: -64.058
flat angles C4'-P-C4' energy: -66.156
flat angles P-C4'-P energy: -32.478
tors. eta vs tors. theta energy: -50.068
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -775.747789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.747789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.339048 (E_RNA)
where:
Base-Base interactions energy: -526.272
where: short stacking energy: -210.486
Base-Backbone interact. energy: -0.740
local terms energy: -249.327256
where:
bonds (distance) C4'-P energy: -56.614
bonds (distance) P-C4' energy: -52.283
flat angles C4'-P-C4' energy: -66.446
flat angles P-C4'-P energy: -35.165
tors. eta vs tors. theta energy: -38.820
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: 1, replica: 4
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -1286.411298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.411298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.631567 (E_RNA)
where:
Base-Base interactions energy: -915.314
where: short stacking energy: -361.981
Base-Backbone interact. energy: -1.708
local terms energy: -369.609362
where:
bonds (distance) C4'-P energy: -68.362
bonds (distance) P-C4' energy: -73.811
flat angles C4'-P-C4' energy: -75.488
flat angles P-C4'-P energy: -50.523
tors. eta vs tors. theta energy: -101.426
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -1209.566959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.566959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.103335 (E_RNA)
where:
Base-Base interactions energy: -854.005
where: short stacking energy: -319.688
Base-Backbone interact. energy: -0.655
local terms energy: -355.789824
where:
bonds (distance) C4'-P energy: -70.458
bonds (distance) P-C4' energy: -67.314
flat angles C4'-P-C4' energy: -69.814
flat angles P-C4'-P energy: -55.520
tors. eta vs tors. theta energy: -92.683
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -1135.037019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.037019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.556590 (E_RNA)
where:
Base-Base interactions energy: -813.685
where: short stacking energy: -326.734
Base-Backbone interact. energy: -1.299
local terms energy: -320.572576
where:
bonds (distance) C4'-P energy: -60.536
bonds (distance) P-C4' energy: -59.322
flat angles C4'-P-C4' energy: -74.113
flat angles P-C4'-P energy: -47.440
tors. eta vs tors. theta energy: -79.162
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -1047.257567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.257567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.940125 (E_RNA)
where:
Base-Base interactions energy: -711.003
where: short stacking energy: -280.279
Base-Backbone interact. energy: -0.743
local terms energy: -336.194231
where:
bonds (distance) C4'-P energy: -59.217
bonds (distance) P-C4' energy: -66.322
flat angles C4'-P-C4' energy: -75.628
flat angles P-C4'-P energy: -50.640
tors. eta vs tors. theta energy: -84.387
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -979.531742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.531742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.085258 (E_RNA)
where:
Base-Base interactions energy: -674.521
where: short stacking energy: -299.878
Base-Backbone interact. energy: -0.999
local terms energy: -304.564802
where:
bonds (distance) C4'-P energy: -66.685
bonds (distance) P-C4' energy: -55.619
flat angles C4'-P-C4' energy: -66.413
flat angles P-C4'-P energy: -32.075
tors. eta vs tors. theta energy: -83.774
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -891.096385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.096385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.024315 (E_RNA)
where:
Base-Base interactions energy: -588.146
where: short stacking energy: -249.977
Base-Backbone interact. energy: -1.855
local terms energy: -302.023222
where:
bonds (distance) C4'-P energy: -61.600
bonds (distance) P-C4' energy: -64.332
flat angles C4'-P-C4' energy: -60.229
flat angles P-C4'-P energy: -48.043
tors. eta vs tors. theta energy: -67.820
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -833.390508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.390508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.022789 (E_RNA)
where:
Base-Base interactions energy: -563.610
where: short stacking energy: -245.841
Base-Backbone interact. energy: 1.924
local terms energy: -272.336443
where:
bonds (distance) C4'-P energy: -58.189
bonds (distance) P-C4' energy: -58.702
flat angles C4'-P-C4' energy: -60.297
flat angles P-C4'-P energy: -41.731
tors. eta vs tors. theta energy: -53.418
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -818.046078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.046078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.699349 (E_RNA)
where:
Base-Base interactions energy: -558.700
where: short stacking energy: -225.485
Base-Backbone interact. energy: 2.230
local terms energy: -262.229924
where:
bonds (distance) C4'-P energy: -39.975
bonds (distance) P-C4' energy: -59.173
flat angles C4'-P-C4' energy: -68.442
flat angles P-C4'-P energy: -42.051
tors. eta vs tors. theta energy: -52.590
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -792.014162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.014162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.720679 (E_RNA)
where:
Base-Base interactions energy: -533.693
where: short stacking energy: -228.047
Base-Backbone interact. energy: -0.997
local terms energy: -258.030845
where:
bonds (distance) C4'-P energy: -52.496
bonds (distance) P-C4' energy: -57.572
flat angles C4'-P-C4' energy: -62.247
flat angles P-C4'-P energy: -30.374
tors. eta vs tors. theta energy: -55.342
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: 10, replica: 8
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -765.615429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.615429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.506542 (E_RNA)
where:
Base-Base interactions energy: -506.696
where: short stacking energy: -211.211
Base-Backbone interact. energy: -1.339
local terms energy: -258.471531
where:
bonds (distance) C4'-P energy: -45.373
bonds (distance) P-C4' energy: -61.671
flat angles C4'-P-C4' energy: -53.114
flat angles P-C4'-P energy: -36.239
tors. eta vs tors. theta energy: -62.074
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -1296.880042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.880042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.300338 (E_RNA)
where:
Base-Base interactions energy: -930.744
where: short stacking energy: -364.797
Base-Backbone interact. energy: -1.857
local terms energy: -364.699973
where:
bonds (distance) C4'-P energy: -60.417
bonds (distance) P-C4' energy: -72.574
flat angles C4'-P-C4' energy: -76.555
flat angles P-C4'-P energy: -56.657
tors. eta vs tors. theta energy: -98.497
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -1204.603095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.603095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.042317 (E_RNA)
where:
Base-Base interactions energy: -851.137
where: short stacking energy: -327.123
Base-Backbone interact. energy: 0.183
local terms energy: -354.173745
where:
bonds (distance) C4'-P energy: -66.043
bonds (distance) P-C4' energy: -65.793
flat angles C4'-P-C4' energy: -74.792
flat angles P-C4'-P energy: -53.190
tors. eta vs tors. theta energy: -94.356
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -1143.067883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.067883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.610135 (E_RNA)
where:
Base-Base interactions energy: -823.689
where: short stacking energy: -334.099
Base-Backbone interact. energy: -0.355
local terms energy: -319.566547
where:
bonds (distance) C4'-P energy: -58.577
bonds (distance) P-C4' energy: -64.882
flat angles C4'-P-C4' energy: -70.705
flat angles P-C4'-P energy: -43.483
tors. eta vs tors. theta energy: -81.919
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -1076.258205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.258205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.637153 (E_RNA)
where:
Base-Base interactions energy: -747.558
where: short stacking energy: -316.160
Base-Backbone interact. energy: -0.563
local terms energy: -328.516182
where:
bonds (distance) C4'-P energy: -57.248
bonds (distance) P-C4' energy: -65.904
flat angles C4'-P-C4' energy: -76.017
flat angles P-C4'-P energy: -49.035
tors. eta vs tors. theta energy: -80.312
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -965.760171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.760171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.031347 (E_RNA)
where:
Base-Base interactions energy: -650.423
where: short stacking energy: -283.258
Base-Backbone interact. energy: -2.875
local terms energy: -312.733436
where:
bonds (distance) C4'-P energy: -44.909
bonds (distance) P-C4' energy: -70.690
flat angles C4'-P-C4' energy: -67.126
flat angles P-C4'-P energy: -57.387
tors. eta vs tors. theta energy: -72.622
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -910.502451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.502451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.177893 (E_RNA)
where:
Base-Base interactions energy: -607.646
where: short stacking energy: -269.563
Base-Backbone interact. energy: 0.647
local terms energy: -304.178626
where:
bonds (distance) C4'-P energy: -63.113
bonds (distance) P-C4' energy: -66.522
flat angles C4'-P-C4' energy: -59.362
flat angles P-C4'-P energy: -44.570
tors. eta vs tors. theta energy: -70.612
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -829.536505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.536505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.146505 (E_RNA)
where:
Base-Base interactions energy: -542.186
where: short stacking energy: -223.045
Base-Backbone interact. energy: 0.904
local terms energy: -288.864741
where:
bonds (distance) C4'-P energy: -65.203
bonds (distance) P-C4' energy: -62.093
flat angles C4'-P-C4' energy: -64.020
flat angles P-C4'-P energy: -47.511
tors. eta vs tors. theta energy: -50.037
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -809.088415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.088415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.656897 (E_RNA)
where:
Base-Base interactions energy: -542.094
where: short stacking energy: -236.806
Base-Backbone interact. energy: 0.418
local terms energy: -267.980377
where:
bonds (distance) C4'-P energy: -54.582
bonds (distance) P-C4' energy: -39.531
flat angles C4'-P-C4' energy: -65.622
flat angles P-C4'-P energy: -43.679
tors. eta vs tors. theta energy: -64.567
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -813.344686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.344686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.027046 (E_RNA)
where:
Base-Base interactions energy: -538.741
where: short stacking energy: -238.443
Base-Backbone interact. energy: 1.130
local terms energy: -276.416050
where:
bonds (distance) C4'-P energy: -56.485
bonds (distance) P-C4' energy: -56.548
flat angles C4'-P-C4' energy: -62.522
flat angles P-C4'-P energy: -41.359
tors. eta vs tors. theta energy: -59.502
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -782.345563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.345563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.493285 (E_RNA)
where:
Base-Base interactions energy: -531.541
where: short stacking energy: -229.321
Base-Backbone interact. energy: 0.596
local terms energy: -251.548625
where:
bonds (distance) C4'-P energy: -47.262
bonds (distance) P-C4' energy: -46.997
flat angles C4'-P-C4' energy: -57.638
flat angles P-C4'-P energy: -46.393
tors. eta vs tors. theta energy: -53.258
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -1291.449403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.449403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.658858 (E_RNA)
where:
Base-Base interactions energy: -919.137
where: short stacking energy: -375.519
Base-Backbone interact. energy: -0.453
local terms energy: -372.068447
where:
bonds (distance) C4'-P energy: -71.071
bonds (distance) P-C4' energy: -71.574
flat angles C4'-P-C4' energy: -76.305
flat angles P-C4'-P energy: -53.234
tors. eta vs tors. theta energy: -99.884
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -1207.324794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.324794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.955306 (E_RNA)
where:
Base-Base interactions energy: -848.375
where: short stacking energy: -345.114
Base-Backbone interact. energy: -0.736
local terms energy: -358.844457
where:
bonds (distance) C4'-P energy: -70.811
bonds (distance) P-C4' energy: -55.060
flat angles C4'-P-C4' energy: -80.556
flat angles P-C4'-P energy: -59.244
tors. eta vs tors. theta energy: -93.175
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -1148.744439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.744439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.175853 (E_RNA)
where:
Base-Base interactions energy: -816.225
where: short stacking energy: -319.472
Base-Backbone interact. energy: 2.576
local terms energy: -335.526239
where:
bonds (distance) C4'-P energy: -56.796
bonds (distance) P-C4' energy: -60.209
flat angles C4'-P-C4' energy: -78.356
flat angles P-C4'-P energy: -52.708
tors. eta vs tors. theta energy: -87.457
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -1028.784091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.784091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.167334 (E_RNA)
where:
Base-Base interactions energy: -687.831
where: short stacking energy: -301.373
Base-Backbone interact. energy: -2.506
local terms energy: -338.829934
where:
bonds (distance) C4'-P energy: -70.872
bonds (distance) P-C4' energy: -64.336
flat angles C4'-P-C4' energy: -72.072
flat angles P-C4'-P energy: -46.991
tors. eta vs tors. theta energy: -84.559
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -961.239259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.239259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.748607 (E_RNA)
where:
Base-Base interactions energy: -662.031
where: short stacking energy: -264.698
Base-Backbone interact. energy: -2.177
local terms energy: -297.541049
where:
bonds (distance) C4'-P energy: -51.544
bonds (distance) P-C4' energy: -74.425
flat angles C4'-P-C4' energy: -65.665
flat angles P-C4'-P energy: -39.908
tors. eta vs tors. theta energy: -65.999
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -889.436233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.436233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.157748 (E_RNA)
where:
Base-Base interactions energy: -637.716
where: short stacking energy: -254.200
Base-Backbone interact. energy: 1.385
local terms energy: -256.354814
where:
bonds (distance) C4'-P energy: -55.045
bonds (distance) P-C4' energy: -55.808
flat angles C4'-P-C4' energy: -56.260
flat angles P-C4'-P energy: -40.622
tors. eta vs tors. theta energy: -48.620
Dist. restrs. and SS energy: 1.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -849.456232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.456232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.340804 (E_RNA)
where:
Base-Base interactions energy: -552.530
where: short stacking energy: -248.034
Base-Backbone interact. energy: -0.504
local terms energy: -297.306805
where:
bonds (distance) C4'-P energy: -57.102
bonds (distance) P-C4' energy: -66.635
flat angles C4'-P-C4' energy: -69.922
flat angles P-C4'-P energy: -41.156
tors. eta vs tors. theta energy: -62.491
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -796.393728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.393728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.114561 (E_RNA)
where:
Base-Base interactions energy: -547.897
where: short stacking energy: -236.836
Base-Backbone interact. energy: -1.020
local terms energy: -248.356755
where:
bonds (distance) C4'-P energy: -47.704
bonds (distance) P-C4' energy: -63.143
flat angles C4'-P-C4' energy: -57.155
flat angles P-C4'-P energy: -35.293
tors. eta vs tors. theta energy: -45.062
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -788.615940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.615940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.121009 (E_RNA)
where:
Base-Base interactions energy: -544.265
where: short stacking energy: -220.021
Base-Backbone interact. energy: 2.820
local terms energy: -247.675616
where:
bonds (distance) C4'-P energy: -48.897
bonds (distance) P-C4' energy: -56.160
flat angles C4'-P-C4' energy: -56.279
flat angles P-C4'-P energy: -37.006
tors. eta vs tors. theta energy: -49.334
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -769.476299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.476299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.584944 (E_RNA)
where:
Base-Base interactions energy: -517.103
where: short stacking energy: -216.894
Base-Backbone interact. energy: -0.331
local terms energy: -253.151704
where:
bonds (distance) C4'-P energy: -59.666
bonds (distance) P-C4' energy: -52.076
flat angles C4'-P-C4' energy: -54.681
flat angles P-C4'-P energy: -38.198
tors. eta vs tors. theta energy: -48.529
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -1270.014434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.014434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.608276 (E_RNA)
where:
Base-Base interactions energy: -889.123
where: short stacking energy: -337.197
Base-Backbone interact. energy: -0.903
local terms energy: -380.655612
where:
bonds (distance) C4'-P energy: -71.635
bonds (distance) P-C4' energy: -73.809
flat angles C4'-P-C4' energy: -79.591
flat angles P-C4'-P energy: -57.793
tors. eta vs tors. theta energy: -97.828
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -1194.691988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.691988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.382843 (E_RNA)
where:
Base-Base interactions energy: -849.245
where: short stacking energy: -327.923
Base-Backbone interact. energy: -2.089
local terms energy: -344.048572
where:
bonds (distance) C4'-P energy: -66.187
bonds (distance) P-C4' energy: -63.007
flat angles C4'-P-C4' energy: -70.521
flat angles P-C4'-P energy: -49.997
tors. eta vs tors. theta energy: -94.337
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -1139.946599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.946599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.223974 (E_RNA)
where:
Base-Base interactions energy: -793.009
where: short stacking energy: -323.187
Base-Backbone interact. energy: -1.283
local terms energy: -345.931404
where:
bonds (distance) C4'-P energy: -72.507
bonds (distance) P-C4' energy: -65.143
flat angles C4'-P-C4' energy: -72.683
flat angles P-C4'-P energy: -52.099
tors. eta vs tors. theta energy: -83.499
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -1049.118311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.118311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.510814 (E_RNA)
where:
Base-Base interactions energy: -719.149
where: short stacking energy: -314.012
Base-Backbone interact. energy: -0.533
local terms energy: -329.828347
where:
bonds (distance) C4'-P energy: -70.086
bonds (distance) P-C4' energy: -63.269
flat angles C4'-P-C4' energy: -68.822
flat angles P-C4'-P energy: -43.876
tors. eta vs tors. theta energy: -83.775
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -977.720156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.720156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.162186 (E_RNA)
where:
Base-Base interactions energy: -653.774
where: short stacking energy: -278.157
Base-Backbone interact. energy: -1.261
local terms energy: -323.127721
where:
bonds (distance) C4'-P energy: -66.625
bonds (distance) P-C4' energy: -69.234
flat angles C4'-P-C4' energy: -62.467
flat angles P-C4'-P energy: -44.612
tors. eta vs tors. theta energy: -80.190
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -884.385664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.385664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.701749 (E_RNA)
where:
Base-Base interactions energy: -589.767
where: short stacking energy: -258.241
Base-Backbone interact. energy: -0.102
local terms energy: -294.832887
where:
bonds (distance) C4'-P energy: -57.512
bonds (distance) P-C4' energy: -61.142
flat angles C4'-P-C4' energy: -71.857
flat angles P-C4'-P energy: -48.047
tors. eta vs tors. theta energy: -56.275
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -842.994447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.994447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.592582 (E_RNA)
where:
Base-Base interactions energy: -576.911
where: short stacking energy: -241.042
Base-Backbone interact. energy: -0.598
local terms energy: -266.083689
where:
bonds (distance) C4'-P energy: -49.702
bonds (distance) P-C4' energy: -55.346
flat angles C4'-P-C4' energy: -60.332
flat angles P-C4'-P energy: -40.458
tors. eta vs tors. theta energy: -60.246
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -817.787865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.787865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.431760 (E_RNA)
where:
Base-Base interactions energy: -552.617
where: short stacking energy: -233.853
Base-Backbone interact. energy: 1.320
local terms energy: -267.134688
where:
bonds (distance) C4'-P energy: -57.116
bonds (distance) P-C4' energy: -55.593
flat angles C4'-P-C4' energy: -56.403
flat angles P-C4'-P energy: -45.834
tors. eta vs tors. theta energy: -52.188
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -771.970568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.970568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.968953 (E_RNA)
where:
Base-Base interactions energy: -500.516
where: short stacking energy: -222.727
Base-Backbone interact. energy: -1.156
local terms energy: -271.297099
where:
bonds (distance) C4'-P energy: -61.045
bonds (distance) P-C4' energy: -59.015
flat angles C4'-P-C4' energy: -66.605
flat angles P-C4'-P energy: -28.801
tors. eta vs tors. theta energy: -55.832
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: 10, replica: 8
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -782.391575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.391575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.100395 (E_RNA)
where:
Base-Base interactions energy: -509.410
where: short stacking energy: -206.850
Base-Backbone interact. energy: 1.495
local terms energy: -275.185710
where:
bonds (distance) C4'-P energy: -61.695
bonds (distance) P-C4' energy: -56.806
flat angles C4'-P-C4' energy: -66.988
flat angles P-C4'-P energy: -41.013
tors. eta vs tors. theta energy: -48.684
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -1259.867170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.867170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.331963 (E_RNA)
where:
Base-Base interactions energy: -894.456
where: short stacking energy: -359.735
Base-Backbone interact. energy: -3.048
local terms energy: -362.830282
where:
bonds (distance) C4'-P energy: -74.057
bonds (distance) P-C4' energy: -55.122
flat angles C4'-P-C4' energy: -75.089
flat angles P-C4'-P energy: -55.169
tors. eta vs tors. theta energy: -103.393
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -1211.020923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.020923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.373972 (E_RNA)
where:
Base-Base interactions energy: -851.918
where: short stacking energy: -328.601
Base-Backbone interact. energy: -2.624
local terms energy: -356.832179
where:
bonds (distance) C4'-P energy: -73.422
bonds (distance) P-C4' energy: -60.706
flat angles C4'-P-C4' energy: -77.848
flat angles P-C4'-P energy: -52.564
tors. eta vs tors. theta energy: -92.292
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -1154.239955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.239955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.406126 (E_RNA)
where:
Base-Base interactions energy: -803.226
where: short stacking energy: -322.087
Base-Backbone interact. energy: 1.530
local terms energy: -352.774906
where:
bonds (distance) C4'-P energy: -68.621
bonds (distance) P-C4' energy: -63.143
flat angles C4'-P-C4' energy: -72.202
flat angles P-C4'-P energy: -56.642
tors. eta vs tors. theta energy: -92.166
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -1044.416242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.416242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.866650 (E_RNA)
where:
Base-Base interactions energy: -705.138
where: short stacking energy: -316.653
Base-Backbone interact. energy: -0.893
local terms energy: -338.835115
where:
bonds (distance) C4'-P energy: -67.033
bonds (distance) P-C4' energy: -59.971
flat angles C4'-P-C4' energy: -74.290
flat angles P-C4'-P energy: -48.540
tors. eta vs tors. theta energy: -89.001
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -961.174758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.174758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.607264 (E_RNA)
where:
Base-Base interactions energy: -633.004
where: short stacking energy: -269.021
Base-Backbone interact. energy: -0.547
local terms energy: -328.055912
where:
bonds (distance) C4'-P energy: -66.028
bonds (distance) P-C4' energy: -74.247
flat angles C4'-P-C4' energy: -67.874
flat angles P-C4'-P energy: -50.956
tors. eta vs tors. theta energy: -68.950
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -841.033176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.033176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.352824 (E_RNA)
where:
Base-Base interactions energy: -574.543
where: short stacking energy: -254.226
Base-Backbone interact. energy: 0.611
local terms energy: -267.421000
where:
bonds (distance) C4'-P energy: -52.717
bonds (distance) P-C4' energy: -49.479
flat angles C4'-P-C4' energy: -66.671
flat angles P-C4'-P energy: -35.742
tors. eta vs tors. theta energy: -62.813
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -828.451067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.451067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.159721 (E_RNA)
where:
Base-Base interactions energy: -550.729
where: short stacking energy: -256.803
Base-Backbone interact. energy: -0.779
local terms energy: -278.606004
where:
bonds (distance) C4'-P energy: -68.086
bonds (distance) P-C4' energy: -52.724
flat angles C4'-P-C4' energy: -67.382
flat angles P-C4'-P energy: -37.341
tors. eta vs tors. theta energy: -53.072
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -813.750450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.750450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.470709 (E_RNA)
where:
Base-Base interactions energy: -527.455
where: short stacking energy: -232.986
Base-Backbone interact. energy: -1.855
local terms energy: -285.161021
where:
bonds (distance) C4'-P energy: -51.385
bonds (distance) P-C4' energy: -60.469
flat angles C4'-P-C4' energy: -68.770
flat angles P-C4'-P energy: -48.827
tors. eta vs tors. theta energy: -55.709
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -793.011493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.011493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.529818 (E_RNA)
where:
Base-Base interactions energy: -523.322
where: short stacking energy: -225.938
Base-Backbone interact. energy: -1.041
local terms energy: -269.166937
where:
bonds (distance) C4'-P energy: -58.071
bonds (distance) P-C4' energy: -61.349
flat angles C4'-P-C4' energy: -60.974
flat angles P-C4'-P energy: -38.749
tors. eta vs tors. theta energy: -50.024
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -772.749655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.749655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.211665 (E_RNA)
where:
Base-Base interactions energy: -491.773
where: short stacking energy: -216.669
Base-Backbone interact. energy: -0.799
local terms energy: -280.639649
where:
bonds (distance) C4'-P energy: -60.804
bonds (distance) P-C4' energy: -53.834
flat angles C4'-P-C4' energy: -66.694
flat angles P-C4'-P energy: -42.792
tors. eta vs tors. theta energy: -56.515
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -1286.171994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.171994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.070273 (E_RNA)
where:
Base-Base interactions energy: -919.042
where: short stacking energy: -368.355
Base-Backbone interact. energy: -1.663
local terms energy: -366.365351
where:
bonds (distance) C4'-P energy: -67.976
bonds (distance) P-C4' energy: -74.598
flat angles C4'-P-C4' energy: -76.498
flat angles P-C4'-P energy: -51.770
tors. eta vs tors. theta energy: -95.524
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -1153.252796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.252796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.732626 (E_RNA)
where:
Base-Base interactions energy: -803.274
where: short stacking energy: -335.105
Base-Backbone interact. energy: -1.218
local terms energy: -349.903635
where:
bonds (distance) C4'-P energy: -64.965
bonds (distance) P-C4' energy: -69.586
flat angles C4'-P-C4' energy: -76.430
flat angles P-C4'-P energy: -53.831
tors. eta vs tors. theta energy: -85.092
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -1169.226544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.226544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.164259 (E_RNA)
where:
Base-Base interactions energy: -835.530
where: short stacking energy: -336.870
Base-Backbone interact. energy: -1.969
local terms energy: -334.235834
where:
bonds (distance) C4'-P energy: -55.272
bonds (distance) P-C4' energy: -65.185
flat angles C4'-P-C4' energy: -77.470
flat angles P-C4'-P energy: -45.939
tors. eta vs tors. theta energy: -90.369
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -1011.279149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.279149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.178181 (E_RNA)
where:
Base-Base interactions energy: -692.046
where: short stacking energy: -281.818
Base-Backbone interact. energy: -1.046
local terms energy: -319.086000
where:
bonds (distance) C4'-P energy: -59.897
bonds (distance) P-C4' energy: -68.690
flat angles C4'-P-C4' energy: -65.561
flat angles P-C4'-P energy: -51.385
tors. eta vs tors. theta energy: -73.553
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -936.931906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.931906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.566577 (E_RNA)
where:
Base-Base interactions energy: -629.822
where: short stacking energy: -272.908
Base-Backbone interact. energy: 0.159
local terms energy: -307.904286
where:
bonds (distance) C4'-P energy: -56.848
bonds (distance) P-C4' energy: -61.420
flat angles C4'-P-C4' energy: -70.499
flat angles P-C4'-P energy: -51.303
tors. eta vs tors. theta energy: -67.835
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -862.134717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.134717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.500155 (E_RNA)
where:
Base-Base interactions energy: -576.349
where: short stacking energy: -246.950
Base-Backbone interact. energy: -1.111
local terms energy: -285.040634
where:
bonds (distance) C4'-P energy: -57.134
bonds (distance) P-C4' energy: -61.602
flat angles C4'-P-C4' energy: -62.081
flat angles P-C4'-P energy: -44.618
tors. eta vs tors. theta energy: -59.605
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -834.175660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.175660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.133395 (E_RNA)
where:
Base-Base interactions energy: -548.872
where: short stacking energy: -252.859
Base-Backbone interact. energy: -0.958
local terms energy: -285.416818
where:
bonds (distance) C4'-P energy: -46.823
bonds (distance) P-C4' energy: -63.653
flat angles C4'-P-C4' energy: -62.348
flat angles P-C4'-P energy: -54.547
tors. eta vs tors. theta energy: -58.046
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -823.574599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.574599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.707780 (E_RNA)
where:
Base-Base interactions energy: -535.976
where: short stacking energy: -235.922
Base-Backbone interact. energy: -0.111
local terms energy: -289.284910
where:
bonds (distance) C4'-P energy: -66.040
bonds (distance) P-C4' energy: -65.698
flat angles C4'-P-C4' energy: -66.092
flat angles P-C4'-P energy: -36.399
tors. eta vs tors. theta energy: -55.056
Dist. restrs. and SS energy: 1.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -802.905140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.905140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.015035 (E_RNA)
where:
Base-Base interactions energy: -551.198
where: short stacking energy: -251.795
Base-Backbone interact. energy: -1.547
local terms energy: -252.269824
where:
bonds (distance) C4'-P energy: -46.184
bonds (distance) P-C4' energy: -54.181
flat angles C4'-P-C4' energy: -62.635
flat angles P-C4'-P energy: -33.288
tors. eta vs tors. theta energy: -55.982
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: 10, replica: 7
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -759.101297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.101297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.793113 (E_RNA)
where:
Base-Base interactions energy: -518.835
where: short stacking energy: -220.336
Base-Backbone interact. energy: 0.800
local terms energy: -242.741573
where:
bonds (distance) C4'-P energy: -54.878
bonds (distance) P-C4' energy: -51.240
flat angles C4'-P-C4' energy: -55.267
flat angles P-C4'-P energy: -41.475
tors. eta vs tors. theta energy: -39.881
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -1273.242877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.242877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.515726 (E_RNA)
where:
Base-Base interactions energy: -905.729
where: short stacking energy: -360.718
Base-Backbone interact. energy: 0.968
local terms energy: -368.754922
where:
bonds (distance) C4'-P energy: -74.291
bonds (distance) P-C4' energy: -66.175
flat angles C4'-P-C4' energy: -75.613
flat angles P-C4'-P energy: -53.326
tors. eta vs tors. theta energy: -99.349
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -1183.719052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.719052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.900552 (E_RNA)
where:
Base-Base interactions energy: -831.577
where: short stacking energy: -344.846
Base-Backbone interact. energy: 1.907
local terms energy: -354.231035
where:
bonds (distance) C4'-P energy: -57.804
bonds (distance) P-C4' energy: -71.825
flat angles C4'-P-C4' energy: -73.088
flat angles P-C4'-P energy: -55.206
tors. eta vs tors. theta energy: -96.308
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -1204.272750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.272750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.682088 (E_RNA)
where:
Base-Base interactions energy: -849.309
where: short stacking energy: -331.148
Base-Backbone interact. energy: -3.426
local terms energy: -351.946218
where:
bonds (distance) C4'-P energy: -69.514
bonds (distance) P-C4' energy: -66.114
flat angles C4'-P-C4' energy: -68.489
flat angles P-C4'-P energy: -57.341
tors. eta vs tors. theta energy: -90.489
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -1038.253302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.253302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.809814 (E_RNA)
where:
Base-Base interactions energy: -707.927
where: short stacking energy: -303.298
Base-Backbone interact. energy: -1.822
local terms energy: -329.060607
where:
bonds (distance) C4'-P energy: -62.561
bonds (distance) P-C4' energy: -64.736
flat angles C4'-P-C4' energy: -66.249
flat angles P-C4'-P energy: -51.408
tors. eta vs tors. theta energy: -84.106
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -962.995475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.995475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.275661 (E_RNA)
where:
Base-Base interactions energy: -635.854
where: short stacking energy: -289.440
Base-Backbone interact. energy: 0.381
local terms energy: -327.802874
where:
bonds (distance) C4'-P energy: -48.216
bonds (distance) P-C4' energy: -76.100
flat angles C4'-P-C4' energy: -73.215
flat angles P-C4'-P energy: -51.696
tors. eta vs tors. theta energy: -78.576
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -862.198513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.198513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.555222 (E_RNA)
where:
Base-Base interactions energy: -561.759
where: short stacking energy: -247.955
Base-Backbone interact. energy: -1.455
local terms energy: -300.480212
where:
bonds (distance) C4'-P energy: -62.402
bonds (distance) P-C4' energy: -63.333
flat angles C4'-P-C4' energy: -59.862
flat angles P-C4'-P energy: -52.938
tors. eta vs tors. theta energy: -61.945
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -808.154948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.154948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.529346 (E_RNA)
where:
Base-Base interactions energy: -541.890
where: short stacking energy: -219.883
Base-Backbone interact. energy: 2.997
local terms energy: -269.635826
where:
bonds (distance) C4'-P energy: -53.948
bonds (distance) P-C4' energy: -68.439
flat angles C4'-P-C4' energy: -56.664
flat angles P-C4'-P energy: -45.265
tors. eta vs tors. theta energy: -45.320
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -826.456051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.456051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.941413 (E_RNA)
where:
Base-Base interactions energy: -571.462
where: short stacking energy: -255.582
Base-Backbone interact. energy: -0.418
local terms energy: -256.777058
where:
bonds (distance) C4'-P energy: -42.955
bonds (distance) P-C4' energy: -63.265
flat angles C4'-P-C4' energy: -62.886
flat angles P-C4'-P energy: -36.555
tors. eta vs tors. theta energy: -51.116
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -787.827193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.827193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.808832 (E_RNA)
where:
Base-Base interactions energy: -531.955
where: short stacking energy: -230.903
Base-Backbone interact. energy: 0.662
local terms energy: -257.516189
where:
bonds (distance) C4'-P energy: -67.799
bonds (distance) P-C4' energy: -55.132
flat angles C4'-P-C4' energy: -46.746
flat angles P-C4'-P energy: -27.385
tors. eta vs tors. theta energy: -60.454
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -759.026444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.026444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.699322 (E_RNA)
where:
Base-Base interactions energy: -498.261
where: short stacking energy: -193.872
Base-Backbone interact. energy: -1.346
local terms energy: -261.379288
where:
bonds (distance) C4'-P energy: -60.801
bonds (distance) P-C4' energy: -70.691
flat angles C4'-P-C4' energy: -43.637
flat angles P-C4'-P energy: -40.277
tors. eta vs tors. theta energy: -45.974
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -1257.166244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.166244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.613281 (E_RNA)
where:
Base-Base interactions energy: -890.827
where: short stacking energy: -355.084
Base-Backbone interact. energy: -1.343
local terms energy: -365.621441
where:
bonds (distance) C4'-P energy: -62.996
bonds (distance) P-C4' energy: -63.402
flat angles C4'-P-C4' energy: -80.625
flat angles P-C4'-P energy: -61.959
tors. eta vs tors. theta energy: -96.639
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -1216.772014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.772014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.036323 (E_RNA)
where:
Base-Base interactions energy: -859.763
where: short stacking energy: -345.050
Base-Backbone interact. energy: 0.221
local terms energy: -359.196217
where:
bonds (distance) C4'-P energy: -65.861
bonds (distance) P-C4' energy: -58.421
flat angles C4'-P-C4' energy: -79.117
flat angles P-C4'-P energy: -55.262
tors. eta vs tors. theta energy: -100.535
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -1150.593890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.593890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.990752 (E_RNA)
where:
Base-Base interactions energy: -796.727
where: short stacking energy: -330.441
Base-Backbone interact. energy: -1.102
local terms energy: -353.162071
where:
bonds (distance) C4'-P energy: -62.845
bonds (distance) P-C4' energy: -66.541
flat angles C4'-P-C4' energy: -74.502
flat angles P-C4'-P energy: -51.779
tors. eta vs tors. theta energy: -97.496
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -1059.481372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.481372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.899988 (E_RNA)
where:
Base-Base interactions energy: -725.148
where: short stacking energy: -312.553
Base-Backbone interact. energy: -2.702
local terms energy: -332.050220
where:
bonds (distance) C4'-P energy: -56.667
bonds (distance) P-C4' energy: -59.016
flat angles C4'-P-C4' energy: -67.112
flat angles P-C4'-P energy: -53.842
tors. eta vs tors. theta energy: -95.413
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -994.745518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.745518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.940912 (E_RNA)
where:
Base-Base interactions energy: -674.599
where: short stacking energy: -295.922
Base-Backbone interact. energy: -0.008
local terms energy: -320.333659
where:
bonds (distance) C4'-P energy: -55.378
bonds (distance) P-C4' energy: -63.027
flat angles C4'-P-C4' energy: -78.611
flat angles P-C4'-P energy: -47.688
tors. eta vs tors. theta energy: -75.629
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -843.822256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.822256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.624068 (E_RNA)
where:
Base-Base interactions energy: -559.655
where: short stacking energy: -248.571
Base-Backbone interact. energy: -0.127
local terms energy: -284.920146
where:
bonds (distance) C4'-P energy: -58.043
bonds (distance) P-C4' energy: -64.656
flat angles C4'-P-C4' energy: -64.871
flat angles P-C4'-P energy: -41.520
tors. eta vs tors. theta energy: -55.831
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -832.613740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.613740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.316723 (E_RNA)
where:
Base-Base interactions energy: -534.955
where: short stacking energy: -230.625
Base-Backbone interact. energy: -0.500
local terms energy: -297.861376
where:
bonds (distance) C4'-P energy: -55.012
bonds (distance) P-C4' energy: -63.100
flat angles C4'-P-C4' energy: -66.108
flat angles P-C4'-P energy: -51.533
tors. eta vs tors. theta energy: -62.109
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -823.566951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.566951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.446392 (E_RNA)
where:
Base-Base interactions energy: -564.140
where: short stacking energy: -253.967
Base-Backbone interact. energy: -0.797
local terms energy: -259.509644
where:
bonds (distance) C4'-P energy: -48.927
bonds (distance) P-C4' energy: -61.001
flat angles C4'-P-C4' energy: -57.082
flat angles P-C4'-P energy: -41.406
tors. eta vs tors. theta energy: -51.093
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -790.705693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.705693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.349310 (E_RNA)
where:
Base-Base interactions energy: -526.030
where: short stacking energy: -226.304
Base-Backbone interact. energy: -0.860
local terms energy: -265.945745
where:
bonds (distance) C4'-P energy: -42.917
bonds (distance) P-C4' energy: -67.217
flat angles C4'-P-C4' energy: -65.306
flat angles P-C4'-P energy: -37.670
tors. eta vs tors. theta energy: -52.836
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -776.601409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.601409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.182759 (E_RNA)
where:
Base-Base interactions energy: -530.049
where: short stacking energy: -227.870
Base-Backbone interact. energy: -0.550
local terms energy: -246.584100
where:
bonds (distance) C4'-P energy: -42.095
bonds (distance) P-C4' energy: -57.415
flat angles C4'-P-C4' energy: -69.633
flat angles P-C4'-P energy: -29.094
tors. eta vs tors. theta energy: -48.347
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -1271.789854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.789854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.185262 (E_RNA)
where:
Base-Base interactions energy: -908.372
where: short stacking energy: -374.131
Base-Backbone interact. energy: -2.741
local terms energy: -361.072089
where:
bonds (distance) C4'-P energy: -62.769
bonds (distance) P-C4' energy: -70.149
flat angles C4'-P-C4' energy: -81.135
flat angles P-C4'-P energy: -51.648
tors. eta vs tors. theta energy: -95.371
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: 10
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -1196.767926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.767926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.335229 (E_RNA)
where:
Base-Base interactions energy: -839.851
where: short stacking energy: -340.760
Base-Backbone interact. energy: 2.078
local terms energy: -359.562061
where:
bonds (distance) C4'-P energy: -57.695
bonds (distance) P-C4' energy: -71.592
flat angles C4'-P-C4' energy: -77.623
flat angles P-C4'-P energy: -60.644
tors. eta vs tors. theta energy: -92.007
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -1114.350815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.350815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.941363 (E_RNA)
where:
Base-Base interactions energy: -803.129
where: short stacking energy: -321.781
Base-Backbone interact. energy: -0.609
local terms energy: -311.203173
where:
bonds (distance) C4'-P energy: -57.532
bonds (distance) P-C4' energy: -58.569
flat angles C4'-P-C4' energy: -69.607
flat angles P-C4'-P energy: -47.735
tors. eta vs tors. theta energy: -77.761
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -1059.526962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.526962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.905830 (E_RNA)
where:
Base-Base interactions energy: -754.287
where: short stacking energy: -315.144
Base-Backbone interact. energy: -0.455
local terms energy: -305.163702
where:
bonds (distance) C4'-P energy: -58.019
bonds (distance) P-C4' energy: -66.410
flat angles C4'-P-C4' energy: -63.452
flat angles P-C4'-P energy: -35.563
tors. eta vs tors. theta energy: -81.720
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -941.711178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.711178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.190420 (E_RNA)
where:
Base-Base interactions energy: -628.439
where: short stacking energy: -258.736
Base-Backbone interact. energy: -0.292
local terms energy: -313.459158
where:
bonds (distance) C4'-P energy: -55.621
bonds (distance) P-C4' energy: -62.918
flat angles C4'-P-C4' energy: -73.406
flat angles P-C4'-P energy: -50.696
tors. eta vs tors. theta energy: -70.818
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -843.302619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.302619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.743363 (E_RNA)
where:
Base-Base interactions energy: -564.247
where: short stacking energy: -249.713
Base-Backbone interact. energy: -0.777
local terms energy: -278.719314
where:
bonds (distance) C4'-P energy: -60.338
bonds (distance) P-C4' energy: -56.852
flat angles C4'-P-C4' energy: -71.053
flat angles P-C4'-P energy: -41.463
tors. eta vs tors. theta energy: -49.012
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -846.232302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.232302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.241131 (E_RNA)
where:
Base-Base interactions energy: -549.107
where: short stacking energy: -252.180
Base-Backbone interact. energy: -0.264
local terms energy: -297.870213
where:
bonds (distance) C4'-P energy: -60.044
bonds (distance) P-C4' energy: -65.631
flat angles C4'-P-C4' energy: -60.277
flat angles P-C4'-P energy: -43.400
tors. eta vs tors. theta energy: -68.519
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -818.522468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.522468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.801989 (E_RNA)
where:
Base-Base interactions energy: -571.385
where: short stacking energy: -241.204
Base-Backbone interact. energy: -0.051
local terms energy: -249.591619
where:
bonds (distance) C4'-P energy: -54.382
bonds (distance) P-C4' energy: -44.829
flat angles C4'-P-C4' energy: -55.500
flat angles P-C4'-P energy: -36.294
tors. eta vs tors. theta energy: -58.587
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.226 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -826.840345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.840345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.179048 (E_RNA)
where:
Base-Base interactions energy: -543.959
where: short stacking energy: -223.652
Base-Backbone interact. energy: -1.805
local terms energy: -281.414945
where:
bonds (distance) C4'-P energy: -63.185
bonds (distance) P-C4' energy: -64.530
flat angles C4'-P-C4' energy: -59.801
flat angles P-C4'-P energy: -42.736
tors. eta vs tors. theta energy: -51.163
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -746.240232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.240232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.804077 (E_RNA)
where:
Base-Base interactions energy: -515.037
where: short stacking energy: -207.593
Base-Backbone interact. energy: -0.457
local terms energy: -231.309406
where:
bonds (distance) C4'-P energy: -53.757
bonds (distance) P-C4' energy: -47.822
flat angles C4'-P-C4' energy: -67.310
flat angles P-C4'-P energy: -18.850
tors. eta vs tors. theta energy: -43.570
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -1272.293880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.293880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.500410 (E_RNA)
where:
Base-Base interactions energy: -903.540
where: short stacking energy: -365.355
Base-Backbone interact. energy: -1.199
local terms energy: -368.836374
where:
bonds (distance) C4'-P energy: -67.040
bonds (distance) P-C4' energy: -66.239
flat angles C4'-P-C4' energy: -81.604
flat angles P-C4'-P energy: -54.744
tors. eta vs tors. theta energy: -99.210
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -1190.821418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.821418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.591869 (E_RNA)
where:
Base-Base interactions energy: -852.992
where: short stacking energy: -339.742
Base-Backbone interact. energy: -2.166
local terms energy: -336.433343
where:
bonds (distance) C4'-P energy: -61.090
bonds (distance) P-C4' energy: -64.189
flat angles C4'-P-C4' energy: -69.406
flat angles P-C4'-P energy: -50.435
tors. eta vs tors. theta energy: -91.315
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -1137.163001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.163001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.479000 (E_RNA)
where:
Base-Base interactions energy: -801.187
where: short stacking energy: -328.592
Base-Backbone interact. energy: 0.694
local terms energy: -336.986148
where:
bonds (distance) C4'-P energy: -67.858
bonds (distance) P-C4' energy: -62.843
flat angles C4'-P-C4' energy: -70.122
flat angles P-C4'-P energy: -42.508
tors. eta vs tors. theta energy: -93.656
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -1067.116705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.116705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.413517 (E_RNA)
where:
Base-Base interactions energy: -726.972
where: short stacking energy: -319.746
Base-Backbone interact. energy: -0.536
local terms energy: -339.905064
where:
bonds (distance) C4'-P energy: -52.110
bonds (distance) P-C4' energy: -73.101
flat angles C4'-P-C4' energy: -70.657
flat angles P-C4'-P energy: -54.494
tors. eta vs tors. theta energy: -89.543
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -986.439997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.439997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.081310 (E_RNA)
where:
Base-Base interactions energy: -686.411
where: short stacking energy: -299.692
Base-Backbone interact. energy: -1.630
local terms energy: -299.039808
where:
bonds (distance) C4'-P energy: -46.204
bonds (distance) P-C4' energy: -57.503
flat angles C4'-P-C4' energy: -69.472
flat angles P-C4'-P energy: -49.709
tors. eta vs tors. theta energy: -76.151
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -865.372614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.372614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.787266 (E_RNA)
where:
Base-Base interactions energy: -574.940
where: short stacking energy: -256.808
Base-Backbone interact. energy: -1.170
local terms energy: -289.676894
where:
bonds (distance) C4'-P energy: -69.805
bonds (distance) P-C4' energy: -49.452
flat angles C4'-P-C4' energy: -62.856
flat angles P-C4'-P energy: -44.051
tors. eta vs tors. theta energy: -63.513
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -840.638330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.638330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.080148 (E_RNA)
where:
Base-Base interactions energy: -572.784
where: short stacking energy: -237.432
Base-Backbone interact. energy: 0.293
local terms energy: -268.588981
where:
bonds (distance) C4'-P energy: -44.418
bonds (distance) P-C4' energy: -61.924
flat angles C4'-P-C4' energy: -62.889
flat angles P-C4'-P energy: -48.817
tors. eta vs tors. theta energy: -50.541
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -805.430181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.430181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.322894 (E_RNA)
where:
Base-Base interactions energy: -552.046
where: short stacking energy: -246.349
Base-Backbone interact. energy: -1.542
local terms energy: -252.735466
where:
bonds (distance) C4'-P energy: -58.850
bonds (distance) P-C4' energy: -56.193
flat angles C4'-P-C4' energy: -51.311
flat angles P-C4'-P energy: -30.535
tors. eta vs tors. theta energy: -55.846
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -777.767363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.767363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.500120 (E_RNA)
where:
Base-Base interactions energy: -535.078
where: short stacking energy: -228.676
Base-Backbone interact. energy: -1.487
local terms energy: -242.935165
where:
bonds (distance) C4'-P energy: -48.848
bonds (distance) P-C4' energy: -56.033
flat angles C4'-P-C4' energy: -55.878
flat angles P-C4'-P energy: -30.578
tors. eta vs tors. theta energy: -51.599
Dist. restrs. and SS energy: 1.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -752.153321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.153321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.735656 (E_RNA)
where:
Base-Base interactions energy: -517.709
where: short stacking energy: -212.606
Base-Backbone interact. energy: -1.581
local terms energy: -234.445664
where:
bonds (distance) C4'-P energy: -56.711
bonds (distance) P-C4' energy: -51.031
flat angles C4'-P-C4' energy: -48.658
flat angles P-C4'-P energy: -33.281
tors. eta vs tors. theta energy: -44.765
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: 1, replica: 4
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -1273.875380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.875380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.390122 (E_RNA)
where:
Base-Base interactions energy: -908.008
where: short stacking energy: -375.544
Base-Backbone interact. energy: -0.357
local terms energy: -366.345951
where:
bonds (distance) C4'-P energy: -59.435
bonds (distance) P-C4' energy: -72.848
flat angles C4'-P-C4' energy: -84.783
flat angles P-C4'-P energy: -51.203
tors. eta vs tors. theta energy: -98.076
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -1182.244348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.244348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.315441 (E_RNA)
where:
Base-Base interactions energy: -838.517
where: short stacking energy: -348.414
Base-Backbone interact. energy: -2.085
local terms energy: -342.364861
where:
bonds (distance) C4'-P energy: -65.830
bonds (distance) P-C4' energy: -63.950
flat angles C4'-P-C4' energy: -73.804
flat angles P-C4'-P energy: -47.973
tors. eta vs tors. theta energy: -90.809
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -1133.350161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.350161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.651987 (E_RNA)
where:
Base-Base interactions energy: -802.067
where: short stacking energy: -320.210
Base-Backbone interact. energy: 1.213
local terms energy: -332.797406
where:
bonds (distance) C4'-P energy: -59.732
bonds (distance) P-C4' energy: -60.104
flat angles C4'-P-C4' energy: -79.148
flat angles P-C4'-P energy: -45.804
tors. eta vs tors. theta energy: -88.009
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -1051.467367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.467367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.211531 (E_RNA)
where:
Base-Base interactions energy: -723.038
where: short stacking energy: -325.364
Base-Backbone interact. energy: 0.405
local terms energy: -329.577916
where:
bonds (distance) C4'-P energy: -73.253
bonds (distance) P-C4' energy: -57.838
flat angles C4'-P-C4' energy: -71.392
flat angles P-C4'-P energy: -40.733
tors. eta vs tors. theta energy: -86.361
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -999.981163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.981163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.609647 (E_RNA)
where:
Base-Base interactions energy: -691.994
where: short stacking energy: -291.317
Base-Backbone interact. energy: -1.062
local terms energy: -307.553406
where:
bonds (distance) C4'-P energy: -58.215
bonds (distance) P-C4' energy: -51.343
flat angles C4'-P-C4' energy: -72.143
flat angles P-C4'-P energy: -50.757
tors. eta vs tors. theta energy: -75.096
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -910.902309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.902309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.882008 (E_RNA)
where:
Base-Base interactions energy: -593.451
where: short stacking energy: -263.779
Base-Backbone interact. energy: -1.153
local terms energy: -317.278343
where:
bonds (distance) C4'-P energy: -54.657
bonds (distance) P-C4' energy: -63.041
flat angles C4'-P-C4' energy: -75.006
flat angles P-C4'-P energy: -51.545
tors. eta vs tors. theta energy: -73.029
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: 7, replica: 6
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -818.132959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.132959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.979914 (E_RNA)
where:
Base-Base interactions energy: -537.254
where: short stacking energy: -229.299
Base-Backbone interact. energy: -0.229
local terms energy: -281.496620
where:
bonds (distance) C4'-P energy: -68.489
bonds (distance) P-C4' energy: -61.239
flat angles C4'-P-C4' energy: -53.264
flat angles P-C4'-P energy: -45.211
tors. eta vs tors. theta energy: -53.294
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -811.369768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.369768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.191858 (E_RNA)
where:
Base-Base interactions energy: -535.415
where: short stacking energy: -217.600
Base-Backbone interact. energy: -1.979
local terms energy: -274.798514
where:
bonds (distance) C4'-P energy: -47.604
bonds (distance) P-C4' energy: -56.099
flat angles C4'-P-C4' energy: -67.617
flat angles P-C4'-P energy: -48.324
tors. eta vs tors. theta energy: -55.154
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -775.966606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.966606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.817242 (E_RNA)
where:
Base-Base interactions energy: -517.404
where: short stacking energy: -205.392
Base-Backbone interact. energy: 0.066
local terms energy: -261.799978
where:
bonds (distance) C4'-P energy: -59.424
bonds (distance) P-C4' energy: -43.737
flat angles C4'-P-C4' energy: -67.361
flat angles P-C4'-P energy: -46.575
tors. eta vs tors. theta energy: -44.703
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.321 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -736.268193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.268193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.624549 (E_RNA)
where:
Base-Base interactions energy: -501.454
where: short stacking energy: -218.093
Base-Backbone interact. energy: -0.299
local terms energy: -234.871638
where:
bonds (distance) C4'-P energy: -51.416
bonds (distance) P-C4' energy: -45.600
flat angles C4'-P-C4' energy: -59.503
flat angles P-C4'-P energy: -31.449
tors. eta vs tors. theta energy: -46.903
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -1255.012910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.012910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.178574 (E_RNA)
where:
Base-Base interactions energy: -886.159
where: short stacking energy: -358.352
Base-Backbone interact. energy: -0.307
local terms energy: -368.746984
where:
bonds (distance) C4'-P energy: -60.031
bonds (distance) P-C4' energy: -76.474
flat angles C4'-P-C4' energy: -78.353
flat angles P-C4'-P energy: -57.828
tors. eta vs tors. theta energy: -96.061
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -1182.170234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.170234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.777081 (E_RNA)
where:
Base-Base interactions energy: -839.888
where: short stacking energy: -338.887
Base-Backbone interact. energy: -1.300
local terms energy: -341.592144
where:
bonds (distance) C4'-P energy: -68.998
bonds (distance) P-C4' energy: -53.109
flat angles C4'-P-C4' energy: -75.709
flat angles P-C4'-P energy: -49.784
tors. eta vs tors. theta energy: -93.992
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -1169.466302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.466302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.657083 (E_RNA)
where:
Base-Base interactions energy: -825.166
where: short stacking energy: -332.804
Base-Backbone interact. energy: -1.036
local terms energy: -344.149927
where:
bonds (distance) C4'-P energy: -64.101
bonds (distance) P-C4' energy: -58.401
flat angles C4'-P-C4' energy: -73.376
flat angles P-C4'-P energy: -58.332
tors. eta vs tors. theta energy: -89.939
Dist. restrs. and SS energy: 0.191 (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: 3
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -1053.680146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.680146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.246061 (E_RNA)
where:
Base-Base interactions energy: -716.356
where: short stacking energy: -307.550
Base-Backbone interact. energy: -2.489
local terms energy: -335.401093
where:
bonds (distance) C4'-P energy: -69.055
bonds (distance) P-C4' energy: -59.125
flat angles C4'-P-C4' energy: -72.844
flat angles P-C4'-P energy: -51.994
tors. eta vs tors. theta energy: -82.383
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -1002.265512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.265512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.845339 (E_RNA)
where:
Base-Base interactions energy: -697.422
where: short stacking energy: -286.785
Base-Backbone interact. energy: 0.632
local terms energy: -306.055204
where:
bonds (distance) C4'-P energy: -66.868
bonds (distance) P-C4' energy: -64.311
flat angles C4'-P-C4' energy: -71.498
flat angles P-C4'-P energy: -28.988
tors. eta vs tors. theta energy: -74.390
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -895.975095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.975095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.384127 (E_RNA)
where:
Base-Base interactions energy: -609.895
where: short stacking energy: -255.057
Base-Backbone interact. energy: -0.576
local terms energy: -285.913605
where:
bonds (distance) C4'-P energy: -62.123
bonds (distance) P-C4' energy: -58.406
flat angles C4'-P-C4' energy: -67.906
flat angles P-C4'-P energy: -37.857
tors. eta vs tors. theta energy: -59.622
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -855.205671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.205671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.590197 (E_RNA)
where:
Base-Base interactions energy: -564.776
where: short stacking energy: -253.981
Base-Backbone interact. energy: 1.219
local terms energy: -292.032882
where:
bonds (distance) C4'-P energy: -61.785
bonds (distance) P-C4' energy: -54.691
flat angles C4'-P-C4' energy: -63.912
flat angles P-C4'-P energy: -40.554
tors. eta vs tors. theta energy: -71.090
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -810.752001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.752001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.998520 (E_RNA)
where:
Base-Base interactions energy: -530.550
where: short stacking energy: -229.761
Base-Backbone interact. energy: -0.621
local terms energy: -279.827429
where:
bonds (distance) C4'-P energy: -57.216
bonds (distance) P-C4' energy: -67.755
flat angles C4'-P-C4' energy: -54.684
flat angles P-C4'-P energy: -42.712
tors. eta vs tors. theta energy: -57.460
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -794.319728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.319728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.294192 (E_RNA)
where:
Base-Base interactions energy: -527.938
where: short stacking energy: -223.841
Base-Backbone interact. energy: 2.514
local terms energy: -273.546936
where:
bonds (distance) C4'-P energy: -60.228
bonds (distance) P-C4' energy: -56.039
flat angles C4'-P-C4' energy: -62.432
flat angles P-C4'-P energy: -45.442
tors. eta vs tors. theta energy: -49.407
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.677 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -783.925770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.925770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.785380 (E_RNA)
where:
Base-Base interactions energy: -535.105
where: short stacking energy: -221.144
Base-Backbone interact. energy: -0.580
local terms energy: -249.100225
where:
bonds (distance) C4'-P energy: -47.388
bonds (distance) P-C4' energy: -53.585
flat angles C4'-P-C4' energy: -64.409
flat angles P-C4'-P energy: -40.115
tors. eta vs tors. theta energy: -43.604
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -1265.455155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.455155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.862012 (E_RNA)
where:
Base-Base interactions energy: -902.866
where: short stacking energy: -374.257
Base-Backbone interact. energy: 1.656
local terms energy: -364.652170
where:
bonds (distance) C4'-P energy: -63.685
bonds (distance) P-C4' energy: -64.852
flat angles C4'-P-C4' energy: -83.430
flat angles P-C4'-P energy: -56.265
tors. eta vs tors. theta energy: -96.420
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -1188.969920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.969920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.371066 (E_RNA)
where:
Base-Base interactions energy: -842.062
where: short stacking energy: -344.638
Base-Backbone interact. energy: -1.365
local terms energy: -347.127930
where:
bonds (distance) C4'-P energy: -58.990
bonds (distance) P-C4' energy: -73.189
flat angles C4'-P-C4' energy: -69.806
flat angles P-C4'-P energy: -57.106
tors. eta vs tors. theta energy: -88.037
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -1160.266400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.266400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.518131 (E_RNA)
where:
Base-Base interactions energy: -827.568
where: short stacking energy: -330.153
Base-Backbone interact. energy: -2.595
local terms energy: -330.355655
where:
bonds (distance) C4'-P energy: -66.035
bonds (distance) P-C4' energy: -58.956
flat angles C4'-P-C4' energy: -64.862
flat angles P-C4'-P energy: -48.249
tors. eta vs tors. theta energy: -92.254
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -1071.889715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.889715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.528089 (E_RNA)
where:
Base-Base interactions energy: -746.394
where: short stacking energy: -309.748
Base-Backbone interact. energy: -2.076
local terms energy: -324.057995
where:
bonds (distance) C4'-P energy: -66.526
bonds (distance) P-C4' energy: -61.896
flat angles C4'-P-C4' energy: -66.216
flat angles P-C4'-P energy: -42.164
tors. eta vs tors. theta energy: -87.256
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -1056.633994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.633994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.632615 (E_RNA)
where:
Base-Base interactions energy: -734.319
where: short stacking energy: -303.931
Base-Backbone interact. energy: -1.607
local terms energy: -321.706066
where:
bonds (distance) C4'-P energy: -67.383
bonds (distance) P-C4' energy: -59.669
flat angles C4'-P-C4' energy: -61.695
flat angles P-C4'-P energy: -48.749
tors. eta vs tors. theta energy: -84.210
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -928.154480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.154480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.657283 (E_RNA)
where:
Base-Base interactions energy: -641.472
where: short stacking energy: -278.545
Base-Backbone interact. energy: -1.548
local terms energy: -285.636873
where:
bonds (distance) C4'-P energy: -58.330
bonds (distance) P-C4' energy: -60.268
flat angles C4'-P-C4' energy: -61.308
flat angles P-C4'-P energy: -42.560
tors. eta vs tors. theta energy: -63.170
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -820.324546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.324546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.371793 (E_RNA)
where:
Base-Base interactions energy: -548.796
where: short stacking energy: -249.098
Base-Backbone interact. energy: 2.271
local terms energy: -274.978625
where:
bonds (distance) C4'-P energy: -59.109
bonds (distance) P-C4' energy: -56.876
flat angles C4'-P-C4' energy: -54.662
flat angles P-C4'-P energy: -47.178
tors. eta vs tors. theta energy: -57.152
Dist. restrs. and SS energy: 1.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -829.851862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.851862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.448684 (E_RNA)
where:
Base-Base interactions energy: -547.015
where: short stacking energy: -232.058
Base-Backbone interact. energy: -2.388
local terms energy: -282.045826
where:
bonds (distance) C4'-P energy: -52.208
bonds (distance) P-C4' energy: -61.688
flat angles C4'-P-C4' energy: -60.208
flat angles P-C4'-P energy: -48.077
tors. eta vs tors. theta energy: -59.865
Dist. restrs. and SS energy: 1.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -795.263185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.263185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.168655 (E_RNA)
where:
Base-Base interactions energy: -537.856
where: short stacking energy: -227.696
Base-Backbone interact. energy: -0.894
local terms energy: -257.418867
where:
bonds (distance) C4'-P energy: -36.195
bonds (distance) P-C4' energy: -65.244
flat angles C4'-P-C4' energy: -68.051
flat angles P-C4'-P energy: -37.931
tors. eta vs tors. theta energy: -49.998
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -771.177199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.177199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.737318 (E_RNA)
where:
Base-Base interactions energy: -518.910
where: short stacking energy: -211.202
Base-Backbone interact. energy: -0.369
local terms energy: -252.457945
where:
bonds (distance) C4'-P energy: -45.807
bonds (distance) P-C4' energy: -52.669
flat angles C4'-P-C4' energy: -62.112
flat angles P-C4'-P energy: -42.177
tors. eta vs tors. theta energy: -49.692
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -1270.068423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.068423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.590120 (E_RNA)
where:
Base-Base interactions energy: -907.567
where: short stacking energy: -381.729
Base-Backbone interact. energy: 1.231
local terms energy: -364.253332
where:
bonds (distance) C4'-P energy: -66.655
bonds (distance) P-C4' energy: -66.653
flat angles C4'-P-C4' energy: -78.175
flat angles P-C4'-P energy: -58.246
tors. eta vs tors. theta energy: -94.523
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -1175.790472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.790472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.014956 (E_RNA)
where:
Base-Base interactions energy: -821.410
where: short stacking energy: -328.605
Base-Backbone interact. energy: 0.245
local terms energy: -354.849368
where:
bonds (distance) C4'-P energy: -66.557
bonds (distance) P-C4' energy: -76.823
flat angles C4'-P-C4' energy: -73.758
flat angles P-C4'-P energy: -44.524
tors. eta vs tors. theta energy: -93.186
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -1166.530577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.530577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.094790 (E_RNA)
where:
Base-Base interactions energy: -808.529
where: short stacking energy: -332.873
Base-Backbone interact. energy: -0.462
local terms energy: -358.103684
where:
bonds (distance) C4'-P energy: -59.727
bonds (distance) P-C4' energy: -80.441
flat angles C4'-P-C4' energy: -68.763
flat angles P-C4'-P energy: -53.563
tors. eta vs tors. theta energy: -95.610
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -1079.126470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.126470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.351103 (E_RNA)
where:
Base-Base interactions energy: -757.595
where: short stacking energy: -328.530
Base-Backbone interact. energy: -3.660
local terms energy: -318.095764
where:
bonds (distance) C4'-P energy: -53.380
bonds (distance) P-C4' energy: -57.979
flat angles C4'-P-C4' energy: -76.761
flat angles P-C4'-P energy: -44.126
tors. eta vs tors. theta energy: -85.849
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -1051.501034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.501034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.858472 (E_RNA)
where:
Base-Base interactions energy: -730.893
where: short stacking energy: -291.133
Base-Backbone interact. energy: -2.470
local terms energy: -318.495832
where:
bonds (distance) C4'-P energy: -65.390
bonds (distance) P-C4' energy: -55.733
flat angles C4'-P-C4' energy: -71.094
flat angles P-C4'-P energy: -41.498
tors. eta vs tors. theta energy: -84.781
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -952.578281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.578281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.114899 (E_RNA)
where:
Base-Base interactions energy: -647.748
where: short stacking energy: -274.788
Base-Backbone interact. energy: 2.991
local terms energy: -308.429328
where:
bonds (distance) C4'-P energy: -58.706
bonds (distance) P-C4' energy: -60.836
flat angles C4'-P-C4' energy: -59.992
flat angles P-C4'-P energy: -52.066
tors. eta vs tors. theta energy: -76.829
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -836.309898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.309898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.755474 (E_RNA)
where:
Base-Base interactions energy: -588.523
where: short stacking energy: -258.156
Base-Backbone interact. energy: -1.909
local terms energy: -246.499008
where:
bonds (distance) C4'-P energy: -46.404
bonds (distance) P-C4' energy: -60.988
flat angles C4'-P-C4' energy: -52.488
flat angles P-C4'-P energy: -36.934
tors. eta vs tors. theta energy: -49.684
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -789.876819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.876819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.103976 (E_RNA)
where:
Base-Base interactions energy: -510.886
where: short stacking energy: -223.149
Base-Backbone interact. energy: 0.444
local terms energy: -280.662502
where:
bonds (distance) C4'-P energy: -56.326
bonds (distance) P-C4' energy: -66.696
flat angles C4'-P-C4' energy: -61.718
flat angles P-C4'-P energy: -38.382
tors. eta vs tors. theta energy: -57.541
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: 9, replica: 6
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -793.559868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.559868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.773496 (E_RNA)
where:
Base-Base interactions energy: -527.889
where: short stacking energy: -222.800
Base-Backbone interact. energy: 0.455
local terms energy: -266.339920
where:
bonds (distance) C4'-P energy: -69.828
bonds (distance) P-C4' energy: -56.543
flat angles C4'-P-C4' energy: -55.593
flat angles P-C4'-P energy: -38.958
tors. eta vs tors. theta energy: -45.418
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -774.390352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.390352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.788022 (E_RNA)
where:
Base-Base interactions energy: -525.534
where: short stacking energy: -235.854
Base-Backbone interact. energy: 1.893
local terms energy: -252.146726
where:
bonds (distance) C4'-P energy: -48.246
bonds (distance) P-C4' energy: -56.376
flat angles C4'-P-C4' energy: -59.610
flat angles P-C4'-P energy: -31.593
tors. eta vs tors. theta energy: -56.321
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -1268.522710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.522710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.684504 (E_RNA)
where:
Base-Base interactions energy: -893.881
where: short stacking energy: -372.314
Base-Backbone interact. energy: 1.442
local terms energy: -376.245579
where:
bonds (distance) C4'-P energy: -66.152
bonds (distance) P-C4' energy: -73.711
flat angles C4'-P-C4' energy: -81.995
flat angles P-C4'-P energy: -58.628
tors. eta vs tors. theta energy: -95.760
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -1191.683885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.683885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.739854 (E_RNA)
where:
Base-Base interactions energy: -834.390
where: short stacking energy: -327.232
Base-Backbone interact. energy: -1.169
local terms energy: -356.180722
where:
bonds (distance) C4'-P energy: -68.366
bonds (distance) P-C4' energy: -61.674
flat angles C4'-P-C4' energy: -77.979
flat angles P-C4'-P energy: -52.862
tors. eta vs tors. theta energy: -95.299
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -1157.475332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.475332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.057898 (E_RNA)
where:
Base-Base interactions energy: -808.724
where: short stacking energy: -332.353
Base-Backbone interact. energy: -0.860
local terms energy: -349.559154
where:
bonds (distance) C4'-P energy: -59.157
bonds (distance) P-C4' energy: -74.471
flat angles C4'-P-C4' energy: -75.733
flat angles P-C4'-P energy: -47.194
tors. eta vs tors. theta energy: -93.004
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -1044.626521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.626521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.987840 (E_RNA)
where:
Base-Base interactions energy: -709.050
where: short stacking energy: -302.830
Base-Backbone interact. energy: -1.427
local terms energy: -334.510338
where:
bonds (distance) C4'-P energy: -65.793
bonds (distance) P-C4' energy: -61.314
flat angles C4'-P-C4' energy: -70.419
flat angles P-C4'-P energy: -46.701
tors. eta vs tors. theta energy: -90.282
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -987.282391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.282391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.353741 (E_RNA)
where:
Base-Base interactions energy: -685.940
where: short stacking energy: -275.376
Base-Backbone interact. energy: 2.421
local terms energy: -304.835045
where:
bonds (distance) C4'-P energy: -60.568
bonds (distance) P-C4' energy: -67.113
flat angles C4'-P-C4' energy: -71.607
flat angles P-C4'-P energy: -40.880
tors. eta vs tors. theta energy: -64.667
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -895.730094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.730094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.070081 (E_RNA)
where:
Base-Base interactions energy: -603.863
where: short stacking energy: -265.644
Base-Backbone interact. energy: 2.833
local terms energy: -295.066858
where:
bonds (distance) C4'-P energy: -53.454
bonds (distance) P-C4' energy: -63.543
flat angles C4'-P-C4' energy: -63.741
flat angles P-C4'-P energy: -48.749
tors. eta vs tors. theta energy: -65.580
Dist. restrs. and SS energy: 0.340 (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: 7
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -820.996907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.996907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.644403 (E_RNA)
where:
Base-Base interactions energy: -542.857
where: short stacking energy: -248.154
Base-Backbone interact. energy: 0.937
local terms energy: -279.724737
where:
bonds (distance) C4'-P energy: -52.784
bonds (distance) P-C4' energy: -51.937
flat angles C4'-P-C4' energy: -65.583
flat angles P-C4'-P energy: -48.979
tors. eta vs tors. theta energy: -60.442
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -813.388553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.388553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.182250 (E_RNA)
where:
Base-Base interactions energy: -541.663
where: short stacking energy: -226.498
Base-Backbone interact. energy: 3.817
local terms energy: -276.336062
where:
bonds (distance) C4'-P energy: -57.678
bonds (distance) P-C4' energy: -59.536
flat angles C4'-P-C4' energy: -61.373
flat angles P-C4'-P energy: -47.087
tors. eta vs tors. theta energy: -50.663
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -785.551339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.551339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.455899 (E_RNA)
where:
Base-Base interactions energy: -530.335
where: short stacking energy: -223.910
Base-Backbone interact. energy: 0.789
local terms energy: -256.910150
where:
bonds (distance) C4'-P energy: -48.251
bonds (distance) P-C4' energy: -63.244
flat angles C4'-P-C4' energy: -54.756
flat angles P-C4'-P energy: -39.229
tors. eta vs tors. theta energy: -51.429
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -771.326075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.326075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.268256 (E_RNA)
where:
Base-Base interactions energy: -500.221
where: short stacking energy: -199.441
Base-Backbone interact. energy: -0.692
local terms energy: -271.355443
where:
bonds (distance) C4'-P energy: -57.118
bonds (distance) P-C4' energy: -57.951
flat angles C4'-P-C4' energy: -62.488
flat angles P-C4'-P energy: -40.802
tors. eta vs tors. theta energy: -52.997
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -1247.913093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.913093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.321487 (E_RNA)
where:
Base-Base interactions energy: -897.294
where: short stacking energy: -345.496
Base-Backbone interact. energy: -3.833
local terms energy: -347.194917
where:
bonds (distance) C4'-P energy: -58.802
bonds (distance) P-C4' energy: -68.493
flat angles C4'-P-C4' energy: -74.013
flat angles P-C4'-P energy: -50.330
tors. eta vs tors. theta energy: -95.558
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -1171.808075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.808075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.144868 (E_RNA)
where:
Base-Base interactions energy: -814.597
where: short stacking energy: -346.264
Base-Backbone interact. energy: -0.849
local terms energy: -356.698816
where:
bonds (distance) C4'-P energy: -61.792
bonds (distance) P-C4' energy: -64.609
flat angles C4'-P-C4' energy: -75.733
flat angles P-C4'-P energy: -52.624
tors. eta vs tors. theta energy: -101.941
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -1165.342610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.342610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.403688 (E_RNA)
where:
Base-Base interactions energy: -812.982
where: short stacking energy: -342.233
Base-Backbone interact. energy: -1.907
local terms energy: -352.183355
where:
bonds (distance) C4'-P energy: -61.683
bonds (distance) P-C4' energy: -64.382
flat angles C4'-P-C4' energy: -74.691
flat angles P-C4'-P energy: -52.907
tors. eta vs tors. theta energy: -98.520
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -1086.158550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.158550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.507866 (E_RNA)
where:
Base-Base interactions energy: -737.515
where: short stacking energy: -310.667
Base-Backbone interact. energy: -1.627
local terms energy: -347.366527
where:
bonds (distance) C4'-P energy: -69.478
bonds (distance) P-C4' energy: -57.306
flat angles C4'-P-C4' energy: -76.466
flat angles P-C4'-P energy: -56.316
tors. eta vs tors. theta energy: -87.800
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -983.023536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.023536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.363948 (E_RNA)
where:
Base-Base interactions energy: -669.871
where: short stacking energy: -278.838
Base-Backbone interact. energy: -1.824
local terms energy: -312.433457
where:
bonds (distance) C4'-P energy: -59.792
bonds (distance) P-C4' energy: -65.159
flat angles C4'-P-C4' energy: -74.162
flat angles P-C4'-P energy: -51.682
tors. eta vs tors. theta energy: -61.639
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -911.011384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.011384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.489161 (E_RNA)
where:
Base-Base interactions energy: -606.786
where: short stacking energy: -264.313
Base-Backbone interact. energy: -1.618
local terms energy: -305.885780
where:
bonds (distance) C4'-P energy: -50.040
bonds (distance) P-C4' energy: -66.926
flat angles C4'-P-C4' energy: -72.915
flat angles P-C4'-P energy: -48.630
tors. eta vs tors. theta energy: -67.375
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.800 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -832.544195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.544195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.564308 (E_RNA)
where:
Base-Base interactions energy: -538.718
where: short stacking energy: -230.184
Base-Backbone interact. energy: -2.031
local terms energy: -292.815450
where:
bonds (distance) C4'-P energy: -53.207
bonds (distance) P-C4' energy: -68.680
flat angles C4'-P-C4' energy: -66.074
flat angles P-C4'-P energy: -52.473
tors. eta vs tors. theta energy: -52.382
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -797.977199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.977199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.411579 (E_RNA)
where:
Base-Base interactions energy: -528.066
where: short stacking energy: -217.827
Base-Backbone interact. energy: -0.750
local terms energy: -270.072100
where:
bonds (distance) C4'-P energy: -54.032
bonds (distance) P-C4' energy: -64.923
flat angles C4'-P-C4' energy: -59.079
flat angles P-C4'-P energy: -43.393
tors. eta vs tors. theta energy: -48.645
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -811.476660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.476660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.110884 (E_RNA)
where:
Base-Base interactions energy: -537.439
where: short stacking energy: -223.169
Base-Backbone interact. energy: -1.751
local terms energy: -272.921322
where:
bonds (distance) C4'-P energy: -53.960
bonds (distance) P-C4' energy: -71.531
flat angles C4'-P-C4' energy: -58.748
flat angles P-C4'-P energy: -39.303
tors. eta vs tors. theta energy: -49.380
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -776.304213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.304213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.047286 (E_RNA)
where:
Base-Base interactions energy: -531.933
where: short stacking energy: -233.184
Base-Backbone interact. energy: 1.096
local terms energy: -247.209771
where:
bonds (distance) C4'-P energy: -45.313
bonds (distance) P-C4' energy: -55.787
flat angles C4'-P-C4' energy: -60.087
flat angles P-C4'-P energy: -41.211
tors. eta vs tors. theta energy: -44.813
Dist. restrs. and SS energy: 1.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -1259.231652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.231652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.655225 (E_RNA)
where:
Base-Base interactions energy: -904.586
where: short stacking energy: -368.605
Base-Backbone interact. energy: -0.110
local terms energy: -354.958906
where:
bonds (distance) C4'-P energy: -64.179
bonds (distance) P-C4' energy: -75.391
flat angles C4'-P-C4' energy: -73.367
flat angles P-C4'-P energy: -47.698
tors. eta vs tors. theta energy: -94.324
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -1186.032406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.032406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.198405 (E_RNA)
where:
Base-Base interactions energy: -846.480
where: short stacking energy: -350.650
Base-Backbone interact. energy: -2.787
local terms energy: -336.931552
where:
bonds (distance) C4'-P energy: -68.034
bonds (distance) P-C4' energy: -62.991
flat angles C4'-P-C4' energy: -63.024
flat angles P-C4'-P energy: -46.696
tors. eta vs tors. theta energy: -96.187
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -1161.696886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.696886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.621721 (E_RNA)
where:
Base-Base interactions energy: -824.633
where: short stacking energy: -327.164
Base-Backbone interact. energy: 0.241
local terms energy: -338.228844
where:
bonds (distance) C4'-P energy: -59.817
bonds (distance) P-C4' energy: -58.075
flat angles C4'-P-C4' energy: -69.992
flat angles P-C4'-P energy: -54.631
tors. eta vs tors. theta energy: -95.713
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -1067.010140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.010140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.277963 (E_RNA)
where:
Base-Base interactions energy: -729.601
where: short stacking energy: -320.489
Base-Backbone interact. energy: -1.191
local terms energy: -336.486219
where:
bonds (distance) C4'-P energy: -65.060
bonds (distance) P-C4' energy: -69.557
flat angles C4'-P-C4' energy: -66.910
flat angles P-C4'-P energy: -52.190
tors. eta vs tors. theta energy: -82.769
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -984.653581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.653581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.111170 (E_RNA)
where:
Base-Base interactions energy: -663.421
where: short stacking energy: -285.717
Base-Backbone interact. energy: 0.700
local terms energy: -322.390075
where:
bonds (distance) C4'-P energy: -59.512
bonds (distance) P-C4' energy: -58.307
flat angles C4'-P-C4' energy: -72.380
flat angles P-C4'-P energy: -50.847
tors. eta vs tors. theta energy: -81.345
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -942.154286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.154286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.669719 (E_RNA)
where:
Base-Base interactions energy: -634.135
where: short stacking energy: -271.590
Base-Backbone interact. energy: -1.220
local terms energy: -308.029326
where:
bonds (distance) C4'-P energy: -53.710
bonds (distance) P-C4' energy: -61.876
flat angles C4'-P-C4' energy: -68.840
flat angles P-C4'-P energy: -53.301
tors. eta vs tors. theta energy: -70.302
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -813.591293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.591293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.026053 (E_RNA)
where:
Base-Base interactions energy: -549.251
where: short stacking energy: -241.994
Base-Backbone interact. energy: 1.807
local terms energy: -266.582219
where:
bonds (distance) C4'-P energy: -51.682
bonds (distance) P-C4' energy: -62.435
flat angles C4'-P-C4' energy: -58.354
flat angles P-C4'-P energy: -37.276
tors. eta vs tors. theta energy: -56.835
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -803.797053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.797053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.125742 (E_RNA)
where:
Base-Base interactions energy: -518.808
where: short stacking energy: -226.954
Base-Backbone interact. energy: -2.361
local terms energy: -282.956385
where:
bonds (distance) C4'-P energy: -51.738
bonds (distance) P-C4' energy: -63.776
flat angles C4'-P-C4' energy: -70.323
flat angles P-C4'-P energy: -45.970
tors. eta vs tors. theta energy: -51.151
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -783.651317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.651317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.917779 (E_RNA)
where:
Base-Base interactions energy: -531.242
where: short stacking energy: -222.320
Base-Backbone interact. energy: 0.021
local terms energy: -252.696916
where:
bonds (distance) C4'-P energy: -53.757
bonds (distance) P-C4' energy: -49.067
flat angles C4'-P-C4' energy: -57.090
flat angles P-C4'-P energy: -45.920
tors. eta vs tors. theta energy: -46.863
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -799.017167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.017167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.906599 (E_RNA)
where:
Base-Base interactions energy: -527.683
where: short stacking energy: -238.201
Base-Backbone interact. energy: -1.167
local terms energy: -271.056989
where:
bonds (distance) C4'-P energy: -55.138
bonds (distance) P-C4' energy: -57.029
flat angles C4'-P-C4' energy: -62.548
flat angles P-C4'-P energy: -38.839
tors. eta vs tors. theta energy: -57.503
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -1293.064127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.064127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.479013 (E_RNA)
where:
Base-Base interactions energy: -928.128
where: short stacking energy: -374.493
Base-Backbone interact. energy: -0.062
local terms energy: -365.323411
where:
bonds (distance) C4'-P energy: -60.032
bonds (distance) P-C4' energy: -71.367
flat angles C4'-P-C4' energy: -77.794
flat angles P-C4'-P energy: -58.285
tors. eta vs tors. theta energy: -97.845
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -1179.955030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.955030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.358126 (E_RNA)
where:
Base-Base interactions energy: -827.380
where: short stacking energy: -350.536
Base-Backbone interact. energy: -1.289
local terms energy: -351.689846
where:
bonds (distance) C4'-P energy: -63.379
bonds (distance) P-C4' energy: -61.007
flat angles C4'-P-C4' energy: -73.146
flat angles P-C4'-P energy: -55.646
tors. eta vs tors. theta energy: -98.513
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -1157.231191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.231191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.982193 (E_RNA)
where:
Base-Base interactions energy: -805.231
where: short stacking energy: -328.416
Base-Backbone interact. energy: -0.446
local terms energy: -353.422781
where:
bonds (distance) C4'-P energy: -62.747
bonds (distance) P-C4' energy: -71.796
flat angles C4'-P-C4' energy: -73.919
flat angles P-C4'-P energy: -48.458
tors. eta vs tors. theta energy: -96.502
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -1071.614962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.614962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.097131 (E_RNA)
where:
Base-Base interactions energy: -753.635
where: short stacking energy: -325.111
Base-Backbone interact. energy: -2.673
local terms energy: -315.789259
where:
bonds (distance) C4'-P energy: -55.446
bonds (distance) P-C4' energy: -50.637
flat angles C4'-P-C4' energy: -74.330
flat angles P-C4'-P energy: -53.481
tors. eta vs tors. theta energy: -81.895
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: 2
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -982.523727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.523727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.244463 (E_RNA)
where:
Base-Base interactions energy: -653.551
where: short stacking energy: -301.649
Base-Backbone interact. energy: -0.487
local terms energy: -329.206823
where:
bonds (distance) C4'-P energy: -63.811
bonds (distance) P-C4' energy: -71.442
flat angles C4'-P-C4' energy: -68.261
flat angles P-C4'-P energy: -50.112
tors. eta vs tors. theta energy: -75.580
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -991.558773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.558773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.914348 (E_RNA)
where:
Base-Base interactions energy: -661.667
where: short stacking energy: -279.377
Base-Backbone interact. energy: -1.977
local terms energy: -328.270550
where:
bonds (distance) C4'-P energy: -60.667
bonds (distance) P-C4' energy: -77.082
flat angles C4'-P-C4' energy: -72.632
flat angles P-C4'-P energy: -38.140
tors. eta vs tors. theta energy: -79.750
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -845.256458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.256458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.662037 (E_RNA)
where:
Base-Base interactions energy: -561.155
where: short stacking energy: -260.555
Base-Backbone interact. energy: -1.040
local terms energy: -283.466836
where:
bonds (distance) C4'-P energy: -55.911
bonds (distance) P-C4' energy: -56.352
flat angles C4'-P-C4' energy: -64.209
flat angles P-C4'-P energy: -39.484
tors. eta vs tors. theta energy: -67.511
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -803.777967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.777967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.596963 (E_RNA)
where:
Base-Base interactions energy: -551.058
where: short stacking energy: -248.218
Base-Backbone interact. energy: -0.099
local terms energy: -253.439752
where:
bonds (distance) C4'-P energy: -54.922
bonds (distance) P-C4' energy: -59.406
flat angles C4'-P-C4' energy: -62.582
flat angles P-C4'-P energy: -30.704
tors. eta vs tors. theta energy: -45.826
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -773.622685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.622685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.614931 (E_RNA)
where:
Base-Base interactions energy: -519.574
where: short stacking energy: -213.394
Base-Backbone interact. energy: 0.402
local terms energy: -255.789378
where:
bonds (distance) C4'-P energy: -59.342
bonds (distance) P-C4' energy: -58.832
flat angles C4'-P-C4' energy: -55.159
flat angles P-C4'-P energy: -34.183
tors. eta vs tors. theta energy: -48.274
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -752.706794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.706794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.433469 (E_RNA)
where:
Base-Base interactions energy: -512.736
where: short stacking energy: -221.475
Base-Backbone interact. energy: -0.432
local terms energy: -241.265427
where:
bonds (distance) C4'-P energy: -55.254
bonds (distance) P-C4' energy: -57.708
flat angles C4'-P-C4' energy: -56.415
flat angles P-C4'-P energy: -19.732
tors. eta vs tors. theta energy: -52.156
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: 1, replica: 4
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -1253.551546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.551546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.909688 (E_RNA)
where:
Base-Base interactions energy: -892.001
where: short stacking energy: -359.559
Base-Backbone interact. energy: -0.821
local terms energy: -361.126960
where:
bonds (distance) C4'-P energy: -67.266
bonds (distance) P-C4' energy: -72.492
flat angles C4'-P-C4' energy: -71.905
flat angles P-C4'-P energy: -53.346
tors. eta vs tors. theta energy: -96.118
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -1211.537465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.537465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.639164 (E_RNA)
where:
Base-Base interactions energy: -877.701
where: short stacking energy: -357.755
Base-Backbone interact. energy: -2.544
local terms energy: -331.393639
where:
bonds (distance) C4'-P energy: -63.376
bonds (distance) P-C4' energy: -63.395
flat angles C4'-P-C4' energy: -62.532
flat angles P-C4'-P energy: -49.068
tors. eta vs tors. theta energy: -93.024
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -1127.535569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.535569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.879562 (E_RNA)
where:
Base-Base interactions energy: -790.968
where: short stacking energy: -311.736
Base-Backbone interact. energy: -0.853
local terms energy: -336.058762
where:
bonds (distance) C4'-P energy: -66.545
bonds (distance) P-C4' energy: -68.917
flat angles C4'-P-C4' energy: -72.501
flat angles P-C4'-P energy: -50.842
tors. eta vs tors. theta energy: -77.253
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -1097.768362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.768362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.054012 (E_RNA)
where:
Base-Base interactions energy: -766.896
where: short stacking energy: -319.429
Base-Backbone interact. energy: 1.448
local terms energy: -332.606145
where:
bonds (distance) C4'-P energy: -61.719
bonds (distance) P-C4' energy: -67.072
flat angles C4'-P-C4' energy: -66.252
flat angles P-C4'-P energy: -48.341
tors. eta vs tors. theta energy: -89.222
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -1006.536714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.536714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.821959 (E_RNA)
where:
Base-Base interactions energy: -660.644
where: short stacking energy: -286.052
Base-Backbone interact. energy: -0.451
local terms energy: -345.727298
where:
bonds (distance) C4'-P energy: -67.767
bonds (distance) P-C4' energy: -68.963
flat angles C4'-P-C4' energy: -69.646
flat angles P-C4'-P energy: -50.194
tors. eta vs tors. theta energy: -89.156
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -961.783446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.783446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.935336 (E_RNA)
where:
Base-Base interactions energy: -658.017
where: short stacking energy: -281.646
Base-Backbone interact. energy: 0.338
local terms energy: -304.257015
where:
bonds (distance) C4'-P energy: -54.545
bonds (distance) P-C4' energy: -64.886
flat angles C4'-P-C4' energy: -66.378
flat angles P-C4'-P energy: -49.126
tors. eta vs tors. theta energy: -69.323
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -848.475626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.475626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.014765 (E_RNA)
where:
Base-Base interactions energy: -561.777
where: short stacking energy: -250.635
Base-Backbone interact. energy: -1.269
local terms energy: -287.138464
where:
bonds (distance) C4'-P energy: -62.959
bonds (distance) P-C4' energy: -58.161
flat angles C4'-P-C4' energy: -59.859
flat angles P-C4'-P energy: -40.854
tors. eta vs tors. theta energy: -65.306
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -817.211520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.211520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.937124 (E_RNA)
where:
Base-Base interactions energy: -545.870
where: short stacking energy: -233.361
Base-Backbone interact. energy: 0.007
local terms energy: -272.073705
where:
bonds (distance) C4'-P energy: -44.667
bonds (distance) P-C4' energy: -51.987
flat angles C4'-P-C4' energy: -69.278
flat angles P-C4'-P energy: -46.125
tors. eta vs tors. theta energy: -60.017
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -787.924817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.924817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.227991 (E_RNA)
where:
Base-Base interactions energy: -541.813
where: short stacking energy: -230.223
Base-Backbone interact. energy: 0.296
local terms energy: -246.733807
where:
bonds (distance) C4'-P energy: -56.104
bonds (distance) P-C4' energy: -52.906
flat angles C4'-P-C4' energy: -47.363
flat angles P-C4'-P energy: -40.462
tors. eta vs tors. theta energy: -49.898
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -799.007243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.007243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.436316 (E_RNA)
where:
Base-Base interactions energy: -530.143
where: short stacking energy: -235.392
Base-Backbone interact. energy: 0.861
local terms energy: -270.153951
where:
bonds (distance) C4'-P energy: -52.758
bonds (distance) P-C4' energy: -49.393
flat angles C4'-P-C4' energy: -64.457
flat angles P-C4'-P energy: -39.397
tors. eta vs tors. theta energy: -64.149
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -1246.469246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.469246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.829935 (E_RNA)
where:
Base-Base interactions energy: -886.907
where: short stacking energy: -354.007
Base-Backbone interact. energy: -0.254
local terms energy: -359.669657
where:
bonds (distance) C4'-P energy: -66.573
bonds (distance) P-C4' energy: -65.186
flat angles C4'-P-C4' energy: -84.485
flat angles P-C4'-P energy: -50.522
tors. eta vs tors. theta energy: -92.904
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -1240.541307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.541307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.108356 (E_RNA)
where:
Base-Base interactions energy: -881.141
where: short stacking energy: -357.368
Base-Backbone interact. energy: -0.123
local terms energy: -359.844574
where:
bonds (distance) C4'-P energy: -62.753
bonds (distance) P-C4' energy: -65.970
flat angles C4'-P-C4' energy: -80.477
flat angles P-C4'-P energy: -49.426
tors. eta vs tors. theta energy: -101.219
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -1149.833911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.833911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.658905 (E_RNA)
where:
Base-Base interactions energy: -813.524
where: short stacking energy: -324.091
Base-Backbone interact. energy: -2.079
local terms energy: -335.056519
where:
bonds (distance) C4'-P energy: -56.997
bonds (distance) P-C4' energy: -61.314
flat angles C4'-P-C4' energy: -74.962
flat angles P-C4'-P energy: -56.776
tors. eta vs tors. theta energy: -85.008
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -1094.713200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.713200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.219147 (E_RNA)
where:
Base-Base interactions energy: -743.004
where: short stacking energy: -316.183
Base-Backbone interact. energy: -1.660
local terms energy: -350.555575
where:
bonds (distance) C4'-P energy: -65.627
bonds (distance) P-C4' energy: -68.424
flat angles C4'-P-C4' energy: -76.379
flat angles P-C4'-P energy: -52.930
tors. eta vs tors. theta energy: -87.196
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -1006.807093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.807093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.131260 (E_RNA)
where:
Base-Base interactions energy: -702.397
where: short stacking energy: -291.784
Base-Backbone interact. energy: -1.131
local terms energy: -303.603298
where:
bonds (distance) C4'-P energy: -49.769
bonds (distance) P-C4' energy: -66.693
flat angles C4'-P-C4' energy: -66.876
flat angles P-C4'-P energy: -39.633
tors. eta vs tors. theta energy: -80.631
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -956.957372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.957372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.476339 (E_RNA)
where:
Base-Base interactions energy: -665.480
where: short stacking energy: -284.554
Base-Backbone interact. energy: -1.285
local terms energy: -290.711234
where:
bonds (distance) C4'-P energy: -59.568
bonds (distance) P-C4' energy: -50.277
flat angles C4'-P-C4' energy: -65.822
flat angles P-C4'-P energy: -41.745
tors. eta vs tors. theta energy: -73.298
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -839.770859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.770859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.528291 (E_RNA)
where:
Base-Base interactions energy: -547.865
where: short stacking energy: -242.258
Base-Backbone interact. energy: -0.400
local terms energy: -294.485603
where:
bonds (distance) C4'-P energy: -66.031
bonds (distance) P-C4' energy: -69.941
flat angles C4'-P-C4' energy: -56.367
flat angles P-C4'-P energy: -39.639
tors. eta vs tors. theta energy: -62.507
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.222 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -800.555005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.555005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.828942 (E_RNA)
where:
Base-Base interactions energy: -535.619
where: short stacking energy: -230.427
Base-Backbone interact. energy: -0.226
local terms energy: -264.983919
where:
bonds (distance) C4'-P energy: -56.175
bonds (distance) P-C4' energy: -59.303
flat angles C4'-P-C4' energy: -59.300
flat angles P-C4'-P energy: -41.299
tors. eta vs tors. theta energy: -48.907
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -792.539003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.539003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.764304 (E_RNA)
where:
Base-Base interactions energy: -533.491
where: short stacking energy: -225.412
Base-Backbone interact. energy: -0.197
local terms energy: -259.076068
where:
bonds (distance) C4'-P energy: -53.241
bonds (distance) P-C4' energy: -56.934
flat angles C4'-P-C4' energy: -54.236
flat angles P-C4'-P energy: -40.518
tors. eta vs tors. theta energy: -54.147
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -758.762213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.762213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.753838 (E_RNA)
where:
Base-Base interactions energy: -508.154
where: short stacking energy: -223.604
Base-Backbone interact. energy: -1.540
local terms energy: -250.059882
where:
bonds (distance) C4'-P energy: -67.164
bonds (distance) P-C4' energy: -48.346
flat angles C4'-P-C4' energy: -47.248
flat angles P-C4'-P energy: -37.185
tors. eta vs tors. theta energy: -50.117
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -1245.732895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.732895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.178856 (E_RNA)
where:
Base-Base interactions energy: -890.732
where: short stacking energy: -362.750
Base-Backbone interact. energy: -0.743
local terms energy: -354.806606
where:
bonds (distance) C4'-P energy: -59.451
bonds (distance) P-C4' energy: -69.480
flat angles C4'-P-C4' energy: -79.466
flat angles P-C4'-P energy: -50.004
tors. eta vs tors. theta energy: -96.405
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -1218.625051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.625051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.924816 (E_RNA)
where:
Base-Base interactions energy: -861.147
where: short stacking energy: -333.532
Base-Backbone interact. energy: 2.920
local terms energy: -360.963926
where:
bonds (distance) C4'-P energy: -60.736
bonds (distance) P-C4' energy: -74.333
flat angles C4'-P-C4' energy: -72.914
flat angles P-C4'-P energy: -57.245
tors. eta vs tors. theta energy: -95.736
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -1142.433721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.433721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.966229 (E_RNA)
where:
Base-Base interactions energy: -800.960
where: short stacking energy: -324.511
Base-Backbone interact. energy: -2.573
local terms energy: -339.433028
where:
bonds (distance) C4'-P energy: -61.816
bonds (distance) P-C4' energy: -69.034
flat angles C4'-P-C4' energy: -74.607
flat angles P-C4'-P energy: -47.381
tors. eta vs tors. theta energy: -86.595
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -1071.668535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.668535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.907412 (E_RNA)
where:
Base-Base interactions energy: -747.435
where: short stacking energy: -322.181
Base-Backbone interact. energy: -3.424
local terms energy: -322.048163
where:
bonds (distance) C4'-P energy: -60.967
bonds (distance) P-C4' energy: -59.995
flat angles C4'-P-C4' energy: -68.862
flat angles P-C4'-P energy: -43.878
tors. eta vs tors. theta energy: -88.346
Dist. restrs. and SS energy: 1.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -999.825872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.825872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.316035 (E_RNA)
where:
Base-Base interactions energy: -690.133
where: short stacking energy: -312.895
Base-Backbone interact. energy: -0.597
local terms energy: -310.585464
where:
bonds (distance) C4'-P energy: -43.027
bonds (distance) P-C4' energy: -68.555
flat angles C4'-P-C4' energy: -71.055
flat angles P-C4'-P energy: -40.032
tors. eta vs tors. theta energy: -87.917
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: 6, replica: 2
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -945.845825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.845825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.405914 (E_RNA)
where:
Base-Base interactions energy: -658.540
where: short stacking energy: -264.594
Base-Backbone interact. energy: 1.321
local terms energy: -289.186403
where:
bonds (distance) C4'-P energy: -58.764
bonds (distance) P-C4' energy: -63.900
flat angles C4'-P-C4' energy: -60.185
flat angles P-C4'-P energy: -41.167
tors. eta vs tors. theta energy: -65.170
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -828.402686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.402686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.666689 (E_RNA)
where:
Base-Base interactions energy: -561.565
where: short stacking energy: -249.373
Base-Backbone interact. energy: 0.247
local terms energy: -267.347955
where:
bonds (distance) C4'-P energy: -48.868
bonds (distance) P-C4' energy: -48.533
flat angles C4'-P-C4' energy: -50.691
flat angles P-C4'-P energy: -56.481
tors. eta vs tors. theta energy: -62.775
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -804.098862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.098862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.342694 (E_RNA)
where:
Base-Base interactions energy: -545.096
where: short stacking energy: -229.953
Base-Backbone interact. energy: -1.428
local terms energy: -258.818545
where:
bonds (distance) C4'-P energy: -52.275
bonds (distance) P-C4' energy: -46.909
flat angles C4'-P-C4' energy: -67.764
flat angles P-C4'-P energy: -38.472
tors. eta vs tors. theta energy: -53.398
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -807.864995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.864995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.574980 (E_RNA)
where:
Base-Base interactions energy: -532.870
where: short stacking energy: -238.413
Base-Backbone interact. energy: -0.774
local terms energy: -275.931605
where:
bonds (distance) C4'-P energy: -40.661
bonds (distance) P-C4' energy: -56.069
flat angles C4'-P-C4' energy: -66.215
flat angles P-C4'-P energy: -48.416
tors. eta vs tors. theta energy: -64.572
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: 10, replica: 7
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -736.160164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.160164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.653655 (E_RNA)
where:
Base-Base interactions energy: -485.183
where: short stacking energy: -202.479
Base-Backbone interact. energy: -2.482
local terms energy: -249.187246
where:
bonds (distance) C4'-P energy: -58.550
bonds (distance) P-C4' energy: -65.709
flat angles C4'-P-C4' energy: -44.310
flat angles P-C4'-P energy: -27.982
tors. eta vs tors. theta energy: -52.636
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -1249.684079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.684079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.438476 (E_RNA)
where:
Base-Base interactions energy: -895.460
where: short stacking energy: -365.813
Base-Backbone interact. energy: -1.155
local terms energy: -354.774188
where:
bonds (distance) C4'-P energy: -65.921
bonds (distance) P-C4' energy: -61.587
flat angles C4'-P-C4' energy: -77.042
flat angles P-C4'-P energy: -53.904
tors. eta vs tors. theta energy: -96.320
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -1219.755946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.755946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.088645 (E_RNA)
where:
Base-Base interactions energy: -856.198
where: short stacking energy: -350.034
Base-Backbone interact. energy: -2.169
local terms energy: -361.721584
where:
bonds (distance) C4'-P energy: -70.302
bonds (distance) P-C4' energy: -71.797
flat angles C4'-P-C4' energy: -69.396
flat angles P-C4'-P energy: -48.477
tors. eta vs tors. theta energy: -101.750
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -1140.639958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.639958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.423966 (E_RNA)
where:
Base-Base interactions energy: -808.384
where: short stacking energy: -319.546
Base-Backbone interact. energy: -1.848
local terms energy: -331.191975
where:
bonds (distance) C4'-P energy: -68.957
bonds (distance) P-C4' energy: -74.581
flat angles C4'-P-C4' energy: -65.838
flat angles P-C4'-P energy: -35.791
tors. eta vs tors. theta energy: -86.023
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -1050.894618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.894618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.676245 (E_RNA)
where:
Base-Base interactions energy: -730.201
where: short stacking energy: -317.294
Base-Backbone interact. energy: -2.177
local terms energy: -319.298187
where:
bonds (distance) C4'-P energy: -65.460
bonds (distance) P-C4' energy: -59.228
flat angles C4'-P-C4' energy: -63.139
flat angles P-C4'-P energy: -49.699
tors. eta vs tors. theta energy: -81.773
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -989.614299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.614299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.297903 (E_RNA)
where:
Base-Base interactions energy: -671.870
where: short stacking energy: -294.737
Base-Backbone interact. energy: -2.369
local terms energy: -316.058875
where:
bonds (distance) C4'-P energy: -60.381
bonds (distance) P-C4' energy: -71.034
flat angles C4'-P-C4' energy: -60.395
flat angles P-C4'-P energy: -37.824
tors. eta vs tors. theta energy: -86.424
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -926.486425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.486425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.292519 (E_RNA)
where:
Base-Base interactions energy: -636.051
where: short stacking energy: -273.969
Base-Backbone interact. energy: 1.576
local terms energy: -292.817346
where:
bonds (distance) C4'-P energy: -63.762
bonds (distance) P-C4' energy: -63.678
flat angles C4'-P-C4' energy: -60.979
flat angles P-C4'-P energy: -43.587
tors. eta vs tors. theta energy: -60.811
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -838.375480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.375480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.652684 (E_RNA)
where:
Base-Base interactions energy: -555.748
where: short stacking energy: -245.432
Base-Backbone interact. energy: -0.380
local terms energy: -282.524558
where:
bonds (distance) C4'-P energy: -60.216
bonds (distance) P-C4' energy: -64.400
flat angles C4'-P-C4' energy: -57.736
flat angles P-C4'-P energy: -46.820
tors. eta vs tors. theta energy: -53.353
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -826.853444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.853444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.346355 (E_RNA)
where:
Base-Base interactions energy: -544.729
where: short stacking energy: -246.822
Base-Backbone interact. energy: -1.147
local terms energy: -281.471063
where:
bonds (distance) C4'-P energy: -55.450
bonds (distance) P-C4' energy: -59.831
flat angles C4'-P-C4' energy: -60.002
flat angles P-C4'-P energy: -41.377
tors. eta vs tors. theta energy: -64.811
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -782.675169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.675169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.118037 (E_RNA)
where:
Base-Base interactions energy: -528.536
where: short stacking energy: -219.014
Base-Backbone interact. energy: 0.546
local terms energy: -255.128287
where:
bonds (distance) C4'-P energy: -48.527
bonds (distance) P-C4' energy: -59.371
flat angles C4'-P-C4' energy: -60.940
flat angles P-C4'-P energy: -29.172
tors. eta vs tors. theta energy: -57.119
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -759.450896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.450896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.967262 (E_RNA)
where:
Base-Base interactions energy: -499.325
where: short stacking energy: -205.493
Base-Backbone interact. energy: -1.031
local terms energy: -259.610328
where:
bonds (distance) C4'-P energy: -53.536
bonds (distance) P-C4' energy: -64.790
flat angles C4'-P-C4' energy: -61.791
flat angles P-C4'-P energy: -31.635
tors. eta vs tors. theta energy: -47.858
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -1275.626914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.626914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.927310 (E_RNA)
where:
Base-Base interactions energy: -918.000
where: short stacking energy: -364.379
Base-Backbone interact. energy: -0.726
local terms energy: -357.200895
where:
bonds (distance) C4'-P energy: -63.745
bonds (distance) P-C4' energy: -69.794
flat angles C4'-P-C4' energy: -77.818
flat angles P-C4'-P energy: -46.826
tors. eta vs tors. theta energy: -99.018
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -1221.191646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.191646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.228881 (E_RNA)
where:
Base-Base interactions energy: -865.886
where: short stacking energy: -342.552
Base-Backbone interact. energy: -2.337
local terms energy: -354.084433
where:
bonds (distance) C4'-P energy: -75.514
bonds (distance) P-C4' energy: -60.849
flat angles C4'-P-C4' energy: -73.907
flat angles P-C4'-P energy: -44.114
tors. eta vs tors. theta energy: -99.700
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -1160.494033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.494033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.587431 (E_RNA)
where:
Base-Base interactions energy: -821.790
where: short stacking energy: -333.138
Base-Backbone interact. energy: -1.736
local terms energy: -337.062228
where:
bonds (distance) C4'-P energy: -69.923
bonds (distance) P-C4' energy: -59.934
flat angles C4'-P-C4' energy: -71.610
flat angles P-C4'-P energy: -43.600
tors. eta vs tors. theta energy: -91.994
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -1065.912651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.912651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.462884 (E_RNA)
where:
Base-Base interactions energy: -737.328
where: short stacking energy: -321.103
Base-Backbone interact. energy: -1.303
local terms energy: -327.832327
where:
bonds (distance) C4'-P energy: -63.928
bonds (distance) P-C4' energy: -65.384
flat angles C4'-P-C4' energy: -70.010
flat angles P-C4'-P energy: -39.355
tors. eta vs tors. theta energy: -89.155
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -999.468321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.468321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.760003 (E_RNA)
where:
Base-Base interactions energy: -699.248
where: short stacking energy: -307.758
Base-Backbone interact. energy: -1.647
local terms energy: -298.865296
where:
bonds (distance) C4'-P energy: -50.629
bonds (distance) P-C4' energy: -62.806
flat angles C4'-P-C4' energy: -57.954
flat angles P-C4'-P energy: -47.032
tors. eta vs tors. theta energy: -80.445
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -957.270746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.270746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.577101 (E_RNA)
where:
Base-Base interactions energy: -646.985
where: short stacking energy: -279.283
Base-Backbone interact. energy: -0.582
local terms energy: -310.009974
where:
bonds (distance) C4'-P energy: -66.463
bonds (distance) P-C4' energy: -61.664
flat angles C4'-P-C4' energy: -70.902
flat angles P-C4'-P energy: -38.497
tors. eta vs tors. theta energy: -72.484
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -856.192934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.192934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.467048 (E_RNA)
where:
Base-Base interactions energy: -574.274
where: short stacking energy: -252.181
Base-Backbone interact. energy: 0.948
local terms energy: -283.140678
where:
bonds (distance) C4'-P energy: -45.902
bonds (distance) P-C4' energy: -63.961
flat angles C4'-P-C4' energy: -65.439
flat angles P-C4'-P energy: -49.833
tors. eta vs tors. theta energy: -58.005
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -796.679181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.679181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.732012 (E_RNA)
where:
Base-Base interactions energy: -529.870
where: short stacking energy: -234.403
Base-Backbone interact. energy: -0.318
local terms energy: -267.548672
where:
bonds (distance) C4'-P energy: -44.790
bonds (distance) P-C4' energy: -64.723
flat angles C4'-P-C4' energy: -58.175
flat angles P-C4'-P energy: -38.979
tors. eta vs tors. theta energy: -60.882
Dist. restrs. and SS energy: 1.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -788.470177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.470177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.141512 (E_RNA)
where:
Base-Base interactions energy: -528.735
where: short stacking energy: -229.462
Base-Backbone interact. energy: -0.601
local terms energy: -259.805400
where:
bonds (distance) C4'-P energy: -55.619
bonds (distance) P-C4' energy: -50.025
flat angles C4'-P-C4' energy: -59.716
flat angles P-C4'-P energy: -36.986
tors. eta vs tors. theta energy: -57.459
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -763.820956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.820956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.234543 (E_RNA)
where:
Base-Base interactions energy: -513.369
where: short stacking energy: -211.761
Base-Backbone interact. energy: 1.221
local terms energy: -252.086880
where:
bonds (distance) C4'-P energy: -56.167
bonds (distance) P-C4' energy: -51.492
flat angles C4'-P-C4' energy: -63.055
flat angles P-C4'-P energy: -29.600
tors. eta vs tors. theta energy: -51.773
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -1252.265424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.265424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.727202 (E_RNA)
where:
Base-Base interactions energy: -886.248
where: short stacking energy: -368.276
Base-Backbone interact. energy: -1.679
local terms energy: -365.541683
where:
bonds (distance) C4'-P energy: -63.465
bonds (distance) P-C4' energy: -68.576
flat angles C4'-P-C4' energy: -79.014
flat angles P-C4'-P energy: -53.874
tors. eta vs tors. theta energy: -100.613
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -1231.465552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.465552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.158451 (E_RNA)
where:
Base-Base interactions energy: -869.933
where: short stacking energy: -331.250
Base-Backbone interact. energy: -0.645
local terms energy: -361.579631
where:
bonds (distance) C4'-P energy: -69.886
bonds (distance) P-C4' energy: -62.951
flat angles C4'-P-C4' energy: -70.542
flat angles P-C4'-P energy: -58.521
tors. eta vs tors. theta energy: -99.680
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -1170.320748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.320748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.654506 (E_RNA)
where:
Base-Base interactions energy: -835.917
where: short stacking energy: -337.662
Base-Backbone interact. energy: 0.063
local terms energy: -334.801017
where:
bonds (distance) C4'-P energy: -55.330
bonds (distance) P-C4' energy: -68.842
flat angles C4'-P-C4' energy: -72.591
flat angles P-C4'-P energy: -49.944
tors. eta vs tors. theta energy: -88.094
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -1040.543679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.543679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.343105 (E_RNA)
where:
Base-Base interactions energy: -702.213
where: short stacking energy: -304.512
Base-Backbone interact. energy: -1.143
local terms energy: -337.987417
where:
bonds (distance) C4'-P energy: -64.017
bonds (distance) P-C4' energy: -62.672
flat angles C4'-P-C4' energy: -64.552
flat angles P-C4'-P energy: -54.573
tors. eta vs tors. theta energy: -92.173
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -997.131018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.131018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.829053 (E_RNA)
where:
Base-Base interactions energy: -670.529
where: short stacking energy: -281.472
Base-Backbone interact. energy: -0.496
local terms energy: -326.804092
where:
bonds (distance) C4'-P energy: -56.621
bonds (distance) P-C4' energy: -75.174
flat angles C4'-P-C4' energy: -66.255
flat angles P-C4'-P energy: -47.082
tors. eta vs tors. theta energy: -81.671
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -930.985293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.985293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.260171 (E_RNA)
where:
Base-Base interactions energy: -632.033
where: short stacking energy: -267.499
Base-Backbone interact. energy: -0.160
local terms energy: -299.067006
where:
bonds (distance) C4'-P energy: -65.644
bonds (distance) P-C4' energy: -48.798
flat angles C4'-P-C4' energy: -68.913
flat angles P-C4'-P energy: -48.116
tors. eta vs tors. theta energy: -67.597
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -880.123425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.123425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.935676 (E_RNA)
where:
Base-Base interactions energy: -580.263
where: short stacking energy: -242.807
Base-Backbone interact. energy: 2.223
local terms energy: -302.895804
where:
bonds (distance) C4'-P energy: -57.185
bonds (distance) P-C4' energy: -67.501
flat angles C4'-P-C4' energy: -71.041
flat angles P-C4'-P energy: -45.861
tors. eta vs tors. theta energy: -61.308
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -805.889802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.889802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.654131 (E_RNA)
where:
Base-Base interactions energy: -523.840
where: short stacking energy: -212.095
Base-Backbone interact. energy: -2.210
local terms energy: -280.603944
where:
bonds (distance) C4'-P energy: -50.971
bonds (distance) P-C4' energy: -60.951
flat angles C4'-P-C4' energy: -67.495
flat angles P-C4'-P energy: -47.971
tors. eta vs tors. theta energy: -53.216
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: 9, replica: 6
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -817.442072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.442072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.144832 (E_RNA)
where:
Base-Base interactions energy: -536.784
where: short stacking energy: -230.091
Base-Backbone interact. energy: 0.554
local terms energy: -281.915198
where:
bonds (distance) C4'-P energy: -57.422
bonds (distance) P-C4' energy: -50.002
flat angles C4'-P-C4' energy: -62.143
flat angles P-C4'-P energy: -47.945
tors. eta vs tors. theta energy: -64.403
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -777.899746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.899746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.325690 (E_RNA)
where:
Base-Base interactions energy: -507.181
where: short stacking energy: -214.820
Base-Backbone interact. energy: -1.207
local terms energy: -270.938092
where:
bonds (distance) C4'-P energy: -67.383
bonds (distance) P-C4' energy: -52.101
flat angles C4'-P-C4' energy: -69.926
flat angles P-C4'-P energy: -36.092
tors. eta vs tors. theta energy: -45.436
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -1248.923671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.923671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.050011 (E_RNA)
where:
Base-Base interactions energy: -894.165
where: short stacking energy: -352.766
Base-Backbone interact. energy: -1.718
local terms energy: -353.166879
where:
bonds (distance) C4'-P energy: -68.746
bonds (distance) P-C4' energy: -67.866
flat angles C4'-P-C4' energy: -67.424
flat angles P-C4'-P energy: -53.070
tors. eta vs tors. theta energy: -96.060
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -1235.563147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.563147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.899462 (E_RNA)
where:
Base-Base interactions energy: -879.912
where: short stacking energy: -352.493
Base-Backbone interact. energy: -3.413
local terms energy: -352.574463
where:
bonds (distance) C4'-P energy: -57.853
bonds (distance) P-C4' energy: -63.060
flat angles C4'-P-C4' energy: -75.436
flat angles P-C4'-P energy: -52.055
tors. eta vs tors. theta energy: -104.170
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -1125.915876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.915876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.942401 (E_RNA)
where:
Base-Base interactions energy: -793.397
where: short stacking energy: -330.237
Base-Backbone interact. energy: 2.428
local terms energy: -335.972704
where:
bonds (distance) C4'-P energy: -65.539
bonds (distance) P-C4' energy: -68.264
flat angles C4'-P-C4' energy: -70.756
flat angles P-C4'-P energy: -41.146
tors. eta vs tors. theta energy: -90.267
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: 4, replica: 3
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -1047.727269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.727269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.177303 (E_RNA)
where:
Base-Base interactions energy: -721.627
where: short stacking energy: -330.254
Base-Backbone interact. energy: -0.831
local terms energy: -325.719136
where:
bonds (distance) C4'-P energy: -61.738
bonds (distance) P-C4' energy: -67.028
flat angles C4'-P-C4' energy: -70.728
flat angles P-C4'-P energy: -42.407
tors. eta vs tors. theta energy: -83.818
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -989.239597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.239597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.863872 (E_RNA)
where:
Base-Base interactions energy: -698.272
where: short stacking energy: -299.452
Base-Backbone interact. energy: -0.764
local terms energy: -290.827789
where:
bonds (distance) C4'-P energy: -54.234
bonds (distance) P-C4' energy: -56.212
flat angles C4'-P-C4' energy: -55.761
flat angles P-C4'-P energy: -45.843
tors. eta vs tors. theta energy: -78.778
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: 6, replica: 2
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -956.620229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.620229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.569070 (E_RNA)
where:
Base-Base interactions energy: -663.666
where: short stacking energy: -269.018
Base-Backbone interact. energy: -1.572
local terms energy: -292.330522
where:
bonds (distance) C4'-P energy: -48.671
bonds (distance) P-C4' energy: -62.347
flat angles C4'-P-C4' energy: -69.307
flat angles P-C4'-P energy: -48.331
tors. eta vs tors. theta energy: -63.673
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -870.155366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.155366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.459467 (E_RNA)
where:
Base-Base interactions energy: -585.617
where: short stacking energy: -250.255
Base-Backbone interact. energy: -1.324
local terms energy: -283.518260
where:
bonds (distance) C4'-P energy: -61.709
bonds (distance) P-C4' energy: -66.210
flat angles C4'-P-C4' energy: -58.266
flat angles P-C4'-P energy: -34.692
tors. eta vs tors. theta energy: -62.641
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -824.870317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.870317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.470018 (E_RNA)
where:
Base-Base interactions energy: -549.348
where: short stacking energy: -235.446
Base-Backbone interact. energy: 0.029
local terms energy: -276.150507
where:
bonds (distance) C4'-P energy: -61.995
bonds (distance) P-C4' energy: -59.556
flat angles C4'-P-C4' energy: -60.620
flat angles P-C4'-P energy: -37.892
tors. eta vs tors. theta energy: -56.088
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -799.744098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.744098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.050732 (E_RNA)
where:
Base-Base interactions energy: -533.691
where: short stacking energy: -234.454
Base-Backbone interact. energy: -1.337
local terms energy: -265.022249
where:
bonds (distance) C4'-P energy: -53.111
bonds (distance) P-C4' energy: -53.939
flat angles C4'-P-C4' energy: -68.246
flat angles P-C4'-P energy: -41.989
tors. eta vs tors. theta energy: -47.737
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -776.618692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.618692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.427829 (E_RNA)
where:
Base-Base interactions energy: -523.882
where: short stacking energy: -219.718
Base-Backbone interact. energy: -1.223
local terms energy: -252.322159
where:
bonds (distance) C4'-P energy: -51.937
bonds (distance) P-C4' energy: -65.590
flat angles C4'-P-C4' energy: -54.284
flat angles P-C4'-P energy: -32.501
tors. eta vs tors. theta energy: -48.011
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -1253.654428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.654428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.178613 (E_RNA)
where:
Base-Base interactions energy: -890.507
where: short stacking energy: -372.153
Base-Backbone interact. energy: -2.140
local terms energy: -364.805936
where:
bonds (distance) C4'-P energy: -60.327
bonds (distance) P-C4' energy: -75.377
flat angles C4'-P-C4' energy: -79.466
flat angles P-C4'-P energy: -48.136
tors. eta vs tors. theta energy: -101.499
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.274 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -1241.231754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.231754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.559720 (E_RNA)
where:
Base-Base interactions energy: -878.918
where: short stacking energy: -355.306
Base-Backbone interact. energy: -2.069
local terms energy: -360.577932
where:
bonds (distance) C4'-P energy: -69.300
bonds (distance) P-C4' energy: -61.359
flat angles C4'-P-C4' energy: -80.229
flat angles P-C4'-P energy: -46.854
tors. eta vs tors. theta energy: -102.837
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -1147.320055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.320055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.578642 (E_RNA)
where:
Base-Base interactions energy: -804.028
where: short stacking energy: -322.946
Base-Backbone interact. energy: -1.320
local terms energy: -342.230571
where:
bonds (distance) C4'-P energy: -56.803
bonds (distance) P-C4' energy: -65.586
flat angles C4'-P-C4' energy: -81.130
flat angles P-C4'-P energy: -51.992
tors. eta vs tors. theta energy: -86.720
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -1004.663674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.663674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.977612 (E_RNA)
where:
Base-Base interactions energy: -691.778
where: short stacking energy: -284.287
Base-Backbone interact. energy: -0.425
local terms energy: -312.774811
where:
bonds (distance) C4'-P energy: -55.979
bonds (distance) P-C4' energy: -61.365
flat angles C4'-P-C4' energy: -67.270
flat angles P-C4'-P energy: -50.408
tors. eta vs tors. theta energy: -77.752
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -999.625128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.625128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.917036 (E_RNA)
where:
Base-Base interactions energy: -671.144
where: short stacking energy: -267.903
Base-Backbone interact. energy: -3.394
local terms energy: -325.379104
where:
bonds (distance) C4'-P energy: -62.907
bonds (distance) P-C4' energy: -65.461
flat angles C4'-P-C4' energy: -74.592
flat angles P-C4'-P energy: -43.710
tors. eta vs tors. theta energy: -78.709
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -992.149187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.149187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.760958 (E_RNA)
where:
Base-Base interactions energy: -694.723
where: short stacking energy: -276.940
Base-Backbone interact. energy: -1.406
local terms energy: -296.631316
where:
bonds (distance) C4'-P energy: -63.171
bonds (distance) P-C4' energy: -65.287
flat angles C4'-P-C4' energy: -66.423
flat angles P-C4'-P energy: -36.927
tors. eta vs tors. theta energy: -64.823
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -884.982255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.982255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.476196 (E_RNA)
where:
Base-Base interactions energy: -610.194
where: short stacking energy: -261.112
Base-Backbone interact. energy: -1.460
local terms energy: -273.822993
where:
bonds (distance) C4'-P energy: -43.896
bonds (distance) P-C4' energy: -58.318
flat angles C4'-P-C4' energy: -61.787
flat angles P-C4'-P energy: -40.680
tors. eta vs tors. theta energy: -69.142
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -794.986818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.986818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.500590 (E_RNA)
where:
Base-Base interactions energy: -547.835
where: short stacking energy: -215.739
Base-Backbone interact. energy: -0.546
local terms energy: -247.119343
where:
bonds (distance) C4'-P energy: -57.728
bonds (distance) P-C4' energy: -59.900
flat angles C4'-P-C4' energy: -50.877
flat angles P-C4'-P energy: -32.185
tors. eta vs tors. theta energy: -46.429
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -771.908841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.908841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.643780 (E_RNA)
where:
Base-Base interactions energy: -503.866
where: short stacking energy: -215.401
Base-Backbone interact. energy: -0.451
local terms energy: -268.326765
where:
bonds (distance) C4'-P energy: -55.540
bonds (distance) P-C4' energy: -52.586
flat angles C4'-P-C4' energy: -69.156
flat angles P-C4'-P energy: -38.715
tors. eta vs tors. theta energy: -52.330
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -750.924079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.924079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.378390 (E_RNA)
where:
Base-Base interactions energy: -519.897
where: short stacking energy: -215.092
Base-Backbone interact. energy: 3.670
local terms energy: -235.151346
where:
bonds (distance) C4'-P energy: -33.553
bonds (distance) P-C4' energy: -56.170
flat angles C4'-P-C4' energy: -50.258
flat angles P-C4'-P energy: -29.178
tors. eta vs tors. theta energy: -65.992
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -1250.248365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.248365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.716598 (E_RNA)
where:
Base-Base interactions energy: -893.604
where: short stacking energy: -351.539
Base-Backbone interact. energy: -3.023
local terms energy: -354.089316
where:
bonds (distance) C4'-P energy: -71.366
bonds (distance) P-C4' energy: -71.167
flat angles C4'-P-C4' energy: -68.173
flat angles P-C4'-P energy: -39.148
tors. eta vs tors. theta energy: -104.235
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -1237.501291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.501291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.770058 (E_RNA)
where:
Base-Base interactions energy: -906.970
where: short stacking energy: -372.686
Base-Backbone interact. energy: 3.303
local terms energy: -337.251579
where:
bonds (distance) C4'-P energy: -53.706
bonds (distance) P-C4' energy: -61.902
flat angles C4'-P-C4' energy: -78.547
flat angles P-C4'-P energy: -46.620
tors. eta vs tors. theta energy: -96.476
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.149 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -1151.243744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.243744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.887513 (E_RNA)
where:
Base-Base interactions energy: -818.135
where: short stacking energy: -322.111
Base-Backbone interact. energy: 0.282
local terms energy: -334.034763
where:
bonds (distance) C4'-P energy: -47.919
bonds (distance) P-C4' energy: -74.291
flat angles C4'-P-C4' energy: -65.856
flat angles P-C4'-P energy: -51.498
tors. eta vs tors. theta energy: -94.471
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -1031.602340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.602340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.779405 (E_RNA)
where:
Base-Base interactions energy: -717.408
where: short stacking energy: -303.956
Base-Backbone interact. energy: -0.444
local terms energy: -313.927129
where:
bonds (distance) C4'-P energy: -45.157
bonds (distance) P-C4' energy: -74.943
flat angles C4'-P-C4' energy: -78.236
flat angles P-C4'-P energy: -43.337
tors. eta vs tors. theta energy: -72.255
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -979.434995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.434995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.738471 (E_RNA)
where:
Base-Base interactions energy: -665.010
where: short stacking energy: -293.126
Base-Backbone interact. energy: -0.482
local terms energy: -314.246235
where:
bonds (distance) C4'-P energy: -65.456
bonds (distance) P-C4' energy: -62.752
flat angles C4'-P-C4' energy: -71.039
flat angles P-C4'-P energy: -44.418
tors. eta vs tors. theta energy: -70.581
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -976.987799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.987799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.413973 (E_RNA)
where:
Base-Base interactions energy: -689.839
where: short stacking energy: -267.165
Base-Backbone interact. energy: -1.685
local terms energy: -285.890042
where:
bonds (distance) C4'-P energy: -48.819
bonds (distance) P-C4' energy: -61.597
flat angles C4'-P-C4' energy: -57.947
flat angles P-C4'-P energy: -41.814
tors. eta vs tors. theta energy: -75.713
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -857.956366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.956366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.620362 (E_RNA)
where:
Base-Base interactions energy: -579.089
where: short stacking energy: -262.717
Base-Backbone interact. energy: -0.109
local terms energy: -279.422137
where:
bonds (distance) C4'-P energy: -54.130
bonds (distance) P-C4' energy: -64.064
flat angles C4'-P-C4' energy: -65.640
flat angles P-C4'-P energy: -41.974
tors. eta vs tors. theta energy: -53.614
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -845.275557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.275557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.729898 (E_RNA)
where:
Base-Base interactions energy: -558.703
where: short stacking energy: -249.552
Base-Backbone interact. energy: -1.573
local terms energy: -286.619130
where:
bonds (distance) C4'-P energy: -62.861
bonds (distance) P-C4' energy: -48.883
flat angles C4'-P-C4' energy: -67.793
flat angles P-C4'-P energy: -43.834
tors. eta vs tors. theta energy: -63.248
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -775.581185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.581185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.040013 (E_RNA)
where:
Base-Base interactions energy: -519.029
where: short stacking energy: -227.920
Base-Backbone interact. energy: -0.577
local terms energy: -256.434039
where:
bonds (distance) C4'-P energy: -60.202
bonds (distance) P-C4' energy: -54.280
flat angles C4'-P-C4' energy: -53.950
flat angles P-C4'-P energy: -35.247
tors. eta vs tors. theta energy: -52.755
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -781.180421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.180421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.933534 (E_RNA)
where:
Base-Base interactions energy: -539.689
where: short stacking energy: -242.083
Base-Backbone interact. energy: -0.204
local terms energy: -242.040340
where:
bonds (distance) C4'-P energy: -48.756
bonds (distance) P-C4' energy: -38.231
flat angles C4'-P-C4' energy: -61.255
flat angles P-C4'-P energy: -35.643
tors. eta vs tors. theta energy: -58.156
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -1271.672803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.672803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.978041 (E_RNA)
where:
Base-Base interactions energy: -904.371
where: short stacking energy: -368.390
Base-Backbone interact. energy: -1.665
local terms energy: -365.942521
where:
bonds (distance) C4'-P energy: -63.563
bonds (distance) P-C4' energy: -64.699
flat angles C4'-P-C4' energy: -79.177
flat angles P-C4'-P energy: -58.142
tors. eta vs tors. theta energy: -100.362
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -1217.209869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.209869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.369297 (E_RNA)
where:
Base-Base interactions energy: -866.972
where: short stacking energy: -355.188
Base-Backbone interact. energy: 3.381
local terms energy: -353.970441
where:
bonds (distance) C4'-P energy: -65.213
bonds (distance) P-C4' energy: -68.483
flat angles C4'-P-C4' energy: -79.616
flat angles P-C4'-P energy: -52.332
tors. eta vs tors. theta energy: -88.326
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -1155.326065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.326065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.857765 (E_RNA)
where:
Base-Base interactions energy: -816.511
where: short stacking energy: -322.204
Base-Backbone interact. energy: -0.708
local terms energy: -338.639026
where:
bonds (distance) C4'-P energy: -60.214
bonds (distance) P-C4' energy: -69.691
flat angles C4'-P-C4' energy: -69.608
flat angles P-C4'-P energy: -48.082
tors. eta vs tors. theta energy: -91.045
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -1025.821325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.821325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.005038 (E_RNA)
where:
Base-Base interactions energy: -707.536
where: short stacking energy: -314.683
Base-Backbone interact. energy: -1.247
local terms energy: -317.221339
where:
bonds (distance) C4'-P energy: -53.267
bonds (distance) P-C4' energy: -68.934
flat angles C4'-P-C4' energy: -69.028
flat angles P-C4'-P energy: -40.966
tors. eta vs tors. theta energy: -85.026
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -957.773079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.773079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.531870 (E_RNA)
where:
Base-Base interactions energy: -627.860
where: short stacking energy: -261.294
Base-Backbone interact. energy: -0.631
local terms energy: -330.040483
where:
bonds (distance) C4'-P energy: -66.333
bonds (distance) P-C4' energy: -69.644
flat angles C4'-P-C4' energy: -69.453
flat angles P-C4'-P energy: -47.896
tors. eta vs tors. theta energy: -76.714
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -949.114761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.114761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.944949 (E_RNA)
where:
Base-Base interactions energy: -645.017
where: short stacking energy: -286.138
Base-Backbone interact. energy: -0.065
local terms energy: -305.589615
where:
bonds (distance) C4'-P energy: -59.186
bonds (distance) P-C4' energy: -54.171
flat angles C4'-P-C4' energy: -59.023
flat angles P-C4'-P energy: -49.482
tors. eta vs tors. theta energy: -83.727
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -845.679672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.679672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.375251 (E_RNA)
where:
Base-Base interactions energy: -564.173
where: short stacking energy: -247.320
Base-Backbone interact. energy: -1.350
local terms energy: -280.852111
where:
bonds (distance) C4'-P energy: -60.133
bonds (distance) P-C4' energy: -64.124
flat angles C4'-P-C4' energy: -62.699
flat angles P-C4'-P energy: -35.972
tors. eta vs tors. theta energy: -57.924
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -818.315471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.315471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.676274 (E_RNA)
where:
Base-Base interactions energy: -551.994
where: short stacking energy: -241.615
Base-Backbone interact. energy: 1.185
local terms energy: -267.866996
where:
bonds (distance) C4'-P energy: -54.978
bonds (distance) P-C4' energy: -69.909
flat angles C4'-P-C4' energy: -54.254
flat angles P-C4'-P energy: -37.080
tors. eta vs tors. theta energy: -51.645
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -759.665264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.665264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.029805 (E_RNA)
where:
Base-Base interactions energy: -518.834
where: short stacking energy: -210.297
Base-Backbone interact. energy: -2.595
local terms energy: -238.601303
where:
bonds (distance) C4'-P energy: -56.125
bonds (distance) P-C4' energy: -42.064
flat angles C4'-P-C4' energy: -54.555
flat angles P-C4'-P energy: -41.378
tors. eta vs tors. theta energy: -44.478
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -787.981062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.981062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.583767 (E_RNA)
where:
Base-Base interactions energy: -540.940
where: short stacking energy: -221.989
Base-Backbone interact. energy: 0.093
local terms energy: -247.737366
where:
bonds (distance) C4'-P energy: -52.196
bonds (distance) P-C4' energy: -35.657
flat angles C4'-P-C4' energy: -54.911
flat angles P-C4'-P energy: -46.385
tors. eta vs tors. theta energy: -58.587
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -1265.495768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.495768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.835986 (E_RNA)
where:
Base-Base interactions energy: -887.854
where: short stacking energy: -349.540
Base-Backbone interact. energy: -0.541
local terms energy: -377.441156
where:
bonds (distance) C4'-P energy: -61.229
bonds (distance) P-C4' energy: -73.509
flat angles C4'-P-C4' energy: -82.823
flat angles P-C4'-P energy: -56.978
tors. eta vs tors. theta energy: -102.901
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -1243.732943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.732943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.056196 (E_RNA)
where:
Base-Base interactions energy: -886.185
where: short stacking energy: -341.622
Base-Backbone interact. energy: -0.990
local terms energy: -357.923869
where:
bonds (distance) C4'-P energy: -62.510
bonds (distance) P-C4' energy: -71.405
flat angles C4'-P-C4' energy: -79.335
flat angles P-C4'-P energy: -49.646
tors. eta vs tors. theta energy: -95.028
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -1163.916003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.916003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.524224 (E_RNA)
where:
Base-Base interactions energy: -815.170
where: short stacking energy: -338.779
Base-Backbone interact. energy: -2.081
local terms energy: -347.273443
where:
bonds (distance) C4'-P energy: -60.983
bonds (distance) P-C4' energy: -61.519
flat angles C4'-P-C4' energy: -77.944
flat angles P-C4'-P energy: -52.589
tors. eta vs tors. theta energy: -94.239
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -1047.932276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.932276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.315606 (E_RNA)
where:
Base-Base interactions energy: -718.421
where: short stacking energy: -306.101
Base-Backbone interact. energy: -1.836
local terms energy: -328.058291
where:
bonds (distance) C4'-P energy: -51.886
bonds (distance) P-C4' energy: -67.102
flat angles C4'-P-C4' energy: -72.807
flat angles P-C4'-P energy: -46.472
tors. eta vs tors. theta energy: -89.791
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -961.304110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.304110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.734947 (E_RNA)
where:
Base-Base interactions energy: -652.348
where: short stacking energy: -280.242
Base-Backbone interact. energy: -0.383
local terms energy: -309.004234
where:
bonds (distance) C4'-P energy: -60.387
bonds (distance) P-C4' energy: -73.089
flat angles C4'-P-C4' energy: -63.819
flat angles P-C4'-P energy: -45.221
tors. eta vs tors. theta energy: -66.488
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -951.244226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.244226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.106891 (E_RNA)
where:
Base-Base interactions energy: -652.229
where: short stacking energy: -248.218
Base-Backbone interact. energy: -3.099
local terms energy: -296.779348
where:
bonds (distance) C4'-P energy: -59.567
bonds (distance) P-C4' energy: -59.200
flat angles C4'-P-C4' energy: -67.721
flat angles P-C4'-P energy: -47.232
tors. eta vs tors. theta energy: -63.058
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -847.369401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.369401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.217507 (E_RNA)
where:
Base-Base interactions energy: -572.435
where: short stacking energy: -236.695
Base-Backbone interact. energy: 2.258
local terms energy: -278.040441
where:
bonds (distance) C4'-P energy: -55.212
bonds (distance) P-C4' energy: -70.686
flat angles C4'-P-C4' energy: -54.655
flat angles P-C4'-P energy: -39.318
tors. eta vs tors. theta energy: -58.170
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -850.757430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.757430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.566042 (E_RNA)
where:
Base-Base interactions energy: -557.410
where: short stacking energy: -241.399
Base-Backbone interact. energy: -0.993
local terms energy: -293.645835
where:
bonds (distance) C4'-P energy: -50.891
bonds (distance) P-C4' energy: -63.043
flat angles C4'-P-C4' energy: -70.856
flat angles P-C4'-P energy: -43.492
tors. eta vs tors. theta energy: -65.364
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -757.700323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.700323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.526596 (E_RNA)
where:
Base-Base interactions energy: -521.104
where: short stacking energy: -201.447
Base-Backbone interact. energy: -1.601
local terms energy: -235.820940
where:
bonds (distance) C4'-P energy: -50.476
bonds (distance) P-C4' energy: -58.185
flat angles C4'-P-C4' energy: -52.141
flat angles P-C4'-P energy: -32.124
tors. eta vs tors. theta energy: -42.895
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -757.620274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.620274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.324877 (E_RNA)
where:
Base-Base interactions energy: -510.728
where: short stacking energy: -219.231
Base-Backbone interact. energy: -1.554
local terms energy: -247.106914
where:
bonds (distance) C4'-P energy: -50.988
bonds (distance) P-C4' energy: -59.016
flat angles C4'-P-C4' energy: -64.932
flat angles P-C4'-P energy: -22.729
tors. eta vs tors. theta energy: -49.442
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -1263.520825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.520825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.710145 (E_RNA)
where:
Base-Base interactions energy: -902.343
where: short stacking energy: -373.299
Base-Backbone interact. energy: 5.425
local terms energy: -366.792425
where:
bonds (distance) C4'-P energy: -55.018
bonds (distance) P-C4' energy: -71.892
flat angles C4'-P-C4' energy: -75.967
flat angles P-C4'-P energy: -57.138
tors. eta vs tors. theta energy: -106.778
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -1247.328761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.328761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.015908 (E_RNA)
where:
Base-Base interactions energy: -888.942
where: short stacking energy: -361.289
Base-Backbone interact. energy: -2.665
local terms energy: -356.409487
where:
bonds (distance) C4'-P energy: -62.004
bonds (distance) P-C4' energy: -63.394
flat angles C4'-P-C4' energy: -75.171
flat angles P-C4'-P energy: -58.435
tors. eta vs tors. theta energy: -97.406
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -1141.097116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.097116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.678524 (E_RNA)
where:
Base-Base interactions energy: -804.204
where: short stacking energy: -315.353
Base-Backbone interact. energy: 0.141
local terms energy: -337.615496
where:
bonds (distance) C4'-P energy: -62.816
bonds (distance) P-C4' energy: -63.885
flat angles C4'-P-C4' energy: -67.979
flat angles P-C4'-P energy: -48.954
tors. eta vs tors. theta energy: -93.982
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -1024.904252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.904252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.739853 (E_RNA)
where:
Base-Base interactions energy: -701.200
where: short stacking energy: -290.720
Base-Backbone interact. energy: -1.613
local terms energy: -322.926592
where:
bonds (distance) C4'-P energy: -63.717
bonds (distance) P-C4' energy: -61.827
flat angles C4'-P-C4' energy: -74.393
flat angles P-C4'-P energy: -44.689
tors. eta vs tors. theta energy: -78.300
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -949.453476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.453476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.022580 (E_RNA)
where:
Base-Base interactions energy: -642.692
where: short stacking energy: -293.317
Base-Backbone interact. energy: 1.097
local terms energy: -308.427684
where:
bonds (distance) C4'-P energy: -61.840
bonds (distance) P-C4' energy: -64.965
flat angles C4'-P-C4' energy: -60.853
flat angles P-C4'-P energy: -47.978
tors. eta vs tors. theta energy: -72.792
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -982.510835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.510835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.877687 (E_RNA)
where:
Base-Base interactions energy: -686.839
where: short stacking energy: -266.034
Base-Backbone interact. energy: -1.153
local terms energy: -294.886057
where:
bonds (distance) C4'-P energy: -53.370
bonds (distance) P-C4' energy: -62.653
flat angles C4'-P-C4' energy: -60.466
flat angles P-C4'-P energy: -48.225
tors. eta vs tors. theta energy: -70.173
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -830.172347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.172347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.368482 (E_RNA)
where:
Base-Base interactions energy: -544.082
where: short stacking energy: -238.330
Base-Backbone interact. energy: 0.296
local terms energy: -286.582695
where:
bonds (distance) C4'-P energy: -58.671
bonds (distance) P-C4' energy: -63.135
flat angles C4'-P-C4' energy: -69.602
flat angles P-C4'-P energy: -41.796
tors. eta vs tors. theta energy: -53.378
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -832.835688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.835688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.581343 (E_RNA)
where:
Base-Base interactions energy: -555.080
where: short stacking energy: -229.470
Base-Backbone interact. energy: 1.379
local terms energy: -279.880259
where:
bonds (distance) C4'-P energy: -50.263
bonds (distance) P-C4' energy: -64.433
flat angles C4'-P-C4' energy: -59.022
flat angles P-C4'-P energy: -46.798
tors. eta vs tors. theta energy: -59.364
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -777.275484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.275484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.326350 (E_RNA)
where:
Base-Base interactions energy: -520.348
where: short stacking energy: -228.040
Base-Backbone interact. energy: 1.155
local terms energy: -259.133184
where:
bonds (distance) C4'-P energy: -59.415
bonds (distance) P-C4' energy: -59.981
flat angles C4'-P-C4' energy: -47.503
flat angles P-C4'-P energy: -33.435
tors. eta vs tors. theta energy: -58.800
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: 7
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -760.980016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.980016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.689531 (E_RNA)
where:
Base-Base interactions energy: -498.130
where: short stacking energy: -215.150
Base-Backbone interact. energy: -1.291
local terms energy: -262.453622
where:
bonds (distance) C4'-P energy: -50.418
bonds (distance) P-C4' energy: -48.838
flat angles C4'-P-C4' energy: -61.366
flat angles P-C4'-P energy: -42.856
tors. eta vs tors. theta energy: -58.976
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -1260.561248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.561248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.935880 (E_RNA)
where:
Base-Base interactions energy: -903.077
where: short stacking energy: -364.698
Base-Backbone interact. energy: 0.756
local terms energy: -359.211860
where:
bonds (distance) C4'-P energy: -66.516
bonds (distance) P-C4' energy: -66.139
flat angles C4'-P-C4' energy: -71.653
flat angles P-C4'-P energy: -59.306
tors. eta vs tors. theta energy: -95.597
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -1225.335665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.335665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.853679 (E_RNA)
where:
Base-Base interactions energy: -859.375
where: short stacking energy: -334.906
Base-Backbone interact. energy: -1.162
local terms energy: -365.317593
where:
bonds (distance) C4'-P energy: -59.717
bonds (distance) P-C4' energy: -70.312
flat angles C4'-P-C4' energy: -80.940
flat angles P-C4'-P energy: -51.233
tors. eta vs tors. theta energy: -103.115
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -1158.969895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.969895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.773146 (E_RNA)
where:
Base-Base interactions energy: -817.808
where: short stacking energy: -332.886
Base-Backbone interact. energy: -0.640
local terms energy: -341.325554
where:
bonds (distance) C4'-P energy: -67.941
bonds (distance) P-C4' energy: -57.624
flat angles C4'-P-C4' energy: -76.661
flat angles P-C4'-P energy: -51.396
tors. eta vs tors. theta energy: -87.704
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -1045.880727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.880727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.057945 (E_RNA)
where:
Base-Base interactions energy: -710.390
where: short stacking energy: -313.622
Base-Backbone interact. energy: 0.259
local terms energy: -337.228852
where:
bonds (distance) C4'-P energy: -63.038
bonds (distance) P-C4' energy: -70.597
flat angles C4'-P-C4' energy: -62.965
flat angles P-C4'-P energy: -57.347
tors. eta vs tors. theta energy: -83.282
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -966.665511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.665511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.047885 (E_RNA)
where:
Base-Base interactions energy: -652.835
where: short stacking energy: -275.565
Base-Backbone interact. energy: -1.321
local terms energy: -312.891722
where:
bonds (distance) C4'-P energy: -59.603
bonds (distance) P-C4' energy: -74.901
flat angles C4'-P-C4' energy: -62.181
flat angles P-C4'-P energy: -41.196
tors. eta vs tors. theta energy: -75.010
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -989.129907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.129907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.478098 (E_RNA)
where:
Base-Base interactions energy: -700.806
where: short stacking energy: -301.485
Base-Backbone interact. energy: -2.099
local terms energy: -287.584446
where:
bonds (distance) C4'-P energy: -50.531
bonds (distance) P-C4' energy: -63.246
flat angles C4'-P-C4' energy: -59.380
flat angles P-C4'-P energy: -42.563
tors. eta vs tors. theta energy: -71.864
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -835.204239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.204239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.539912 (E_RNA)
where:
Base-Base interactions energy: -542.202
where: short stacking energy: -218.284
Base-Backbone interact. energy: -2.030
local terms energy: -291.308868
where:
bonds (distance) C4'-P energy: -60.100
bonds (distance) P-C4' energy: -67.617
flat angles C4'-P-C4' energy: -71.627
flat angles P-C4'-P energy: -41.263
tors. eta vs tors. theta energy: -50.702
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -837.301983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.301983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.041744 (E_RNA)
where:
Base-Base interactions energy: -546.296
where: short stacking energy: -238.332
Base-Backbone interact. energy: -2.212
local terms energy: -289.533638
where:
bonds (distance) C4'-P energy: -56.753
bonds (distance) P-C4' energy: -59.317
flat angles C4'-P-C4' energy: -73.096
flat angles P-C4'-P energy: -46.912
tors. eta vs tors. theta energy: -53.455
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: 9, replica: 6
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -765.615015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.615015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.051947 (E_RNA)
where:
Base-Base interactions energy: -506.833
where: short stacking energy: -208.734
Base-Backbone interact. energy: -0.985
local terms energy: -258.233252
where:
bonds (distance) C4'-P energy: -59.671
bonds (distance) P-C4' energy: -55.015
flat angles C4'-P-C4' energy: -53.096
flat angles P-C4'-P energy: -42.228
tors. eta vs tors. theta energy: -48.223
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -778.818886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.818886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.326342 (E_RNA)
where:
Base-Base interactions energy: -517.837
where: short stacking energy: -216.814
Base-Backbone interact. energy: 1.038
local terms energy: -263.509219
where:
bonds (distance) C4'-P energy: -54.778
bonds (distance) P-C4' energy: -59.218
flat angles C4'-P-C4' energy: -58.453
flat angles P-C4'-P energy: -33.537
tors. eta vs tors. theta energy: -57.523
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -1257.319445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.319445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.953286 (E_RNA)
where:
Base-Base interactions energy: -890.330
where: short stacking energy: -358.276
Base-Backbone interact. energy: 1.430
local terms energy: -374.153213
where:
bonds (distance) C4'-P energy: -63.476
bonds (distance) P-C4' energy: -71.247
flat angles C4'-P-C4' energy: -76.948
flat angles P-C4'-P energy: -59.428
tors. eta vs tors. theta energy: -103.055
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.099 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -1225.342656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.342656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.943754 (E_RNA)
where:
Base-Base interactions energy: -864.571
where: short stacking energy: -351.296
Base-Backbone interact. energy: 3.776
local terms energy: -365.148822
where:
bonds (distance) C4'-P energy: -68.146
bonds (distance) P-C4' energy: -70.243
flat angles C4'-P-C4' energy: -74.262
flat angles P-C4'-P energy: -56.141
tors. eta vs tors. theta energy: -96.356
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -1159.398235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.398235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.747485 (E_RNA)
where:
Base-Base interactions energy: -806.700
where: short stacking energy: -316.163
Base-Backbone interact. energy: -0.088
local terms energy: -352.960148
where:
bonds (distance) C4'-P energy: -66.071
bonds (distance) P-C4' energy: -71.717
flat angles C4'-P-C4' energy: -72.560
flat angles P-C4'-P energy: -50.342
tors. eta vs tors. theta energy: -92.270
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -1039.928804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.928804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.632425 (E_RNA)
where:
Base-Base interactions energy: -688.801
where: short stacking energy: -301.523
Base-Backbone interact. energy: -0.780
local terms energy: -351.051043
where:
bonds (distance) C4'-P energy: -68.226
bonds (distance) P-C4' energy: -74.116
flat angles C4'-P-C4' energy: -77.208
flat angles P-C4'-P energy: -50.751
tors. eta vs tors. theta energy: -80.751
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -961.532406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.532406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.186464 (E_RNA)
where:
Base-Base interactions energy: -669.777
where: short stacking energy: -278.935
Base-Backbone interact. energy: -0.691
local terms energy: -291.718483
where:
bonds (distance) C4'-P energy: -47.270
bonds (distance) P-C4' energy: -53.797
flat angles C4'-P-C4' energy: -70.015
flat angles P-C4'-P energy: -46.454
tors. eta vs tors. theta energy: -74.183
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -1007.069191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.069191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.970066 (E_RNA)
where:
Base-Base interactions energy: -712.329
where: short stacking energy: -274.436
Base-Backbone interact. energy: -0.277
local terms energy: -295.364278
where:
bonds (distance) C4'-P energy: -54.409
bonds (distance) P-C4' energy: -54.567
flat angles C4'-P-C4' energy: -66.814
flat angles P-C4'-P energy: -51.545
tors. eta vs tors. theta energy: -68.030
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -845.288255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.288255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.946547 (E_RNA)
where:
Base-Base interactions energy: -555.912
where: short stacking energy: -261.684
Base-Backbone interact. energy: -1.405
local terms energy: -288.629778
where:
bonds (distance) C4'-P energy: -66.381
bonds (distance) P-C4' energy: -56.676
flat angles C4'-P-C4' energy: -62.774
flat angles P-C4'-P energy: -41.627
tors. eta vs tors. theta energy: -61.172
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -816.373898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.373898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.767091 (E_RNA)
where:
Base-Base interactions energy: -537.409
where: short stacking energy: -247.642
Base-Backbone interact. energy: 2.121
local terms energy: -281.479410
where:
bonds (distance) C4'-P energy: -50.528
bonds (distance) P-C4' energy: -61.511
flat angles C4'-P-C4' energy: -66.668
flat angles P-C4'-P energy: -42.856
tors. eta vs tors. theta energy: -59.916
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -812.760011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.760011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.385339 (E_RNA)
where:
Base-Base interactions energy: -552.068
where: short stacking energy: -241.351
Base-Backbone interact. energy: 1.322
local terms energy: -262.639772
where:
bonds (distance) C4'-P energy: -53.751
bonds (distance) P-C4' energy: -52.969
flat angles C4'-P-C4' energy: -62.701
flat angles P-C4'-P energy: -32.897
tors. eta vs tors. theta energy: -60.322
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -755.497382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.497382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.397194 (E_RNA)
where:
Base-Base interactions energy: -504.290
where: short stacking energy: -214.865
Base-Backbone interact. energy: 1.086
local terms energy: -254.193073
where:
bonds (distance) C4'-P energy: -44.573
bonds (distance) P-C4' energy: -66.950
flat angles C4'-P-C4' energy: -69.021
flat angles P-C4'-P energy: -32.577
tors. eta vs tors. theta energy: -41.072
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: 1, replica: 4
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -1243.788240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.788240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.387794 (E_RNA)
where:
Base-Base interactions energy: -889.952
where: short stacking energy: -353.473
Base-Backbone interact. energy: 3.854
local terms energy: -358.289751
where:
bonds (distance) C4'-P energy: -65.101
bonds (distance) P-C4' energy: -63.080
flat angles C4'-P-C4' energy: -76.124
flat angles P-C4'-P energy: -58.946
tors. eta vs tors. theta energy: -95.038
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -1237.409489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.409489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.192299 (E_RNA)
where:
Base-Base interactions energy: -871.296
where: short stacking energy: -335.529
Base-Backbone interact. energy: -2.125
local terms energy: -364.770624
where:
bonds (distance) C4'-P energy: -64.773
bonds (distance) P-C4' energy: -72.376
flat angles C4'-P-C4' energy: -74.402
flat angles P-C4'-P energy: -54.599
tors. eta vs tors. theta energy: -98.621
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -1170.222135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.222135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.033923 (E_RNA)
where:
Base-Base interactions energy: -820.824
where: short stacking energy: -335.683
Base-Backbone interact. energy: -1.041
local terms energy: -350.168134
where:
bonds (distance) C4'-P energy: -57.906
bonds (distance) P-C4' energy: -68.303
flat angles C4'-P-C4' energy: -72.768
flat angles P-C4'-P energy: -48.220
tors. eta vs tors. theta energy: -102.971
Dist. restrs. and SS energy: 1.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -999.219191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.219191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.956219 (E_RNA)
where:
Base-Base interactions energy: -679.338
where: short stacking energy: -296.199
Base-Backbone interact. energy: -1.035
local terms energy: -319.583276
where:
bonds (distance) C4'-P energy: -59.926
bonds (distance) P-C4' energy: -61.575
flat angles C4'-P-C4' energy: -67.522
flat angles P-C4'-P energy: -46.875
tors. eta vs tors. theta energy: -83.685
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -1053.129863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.129863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.512740 (E_RNA)
where:
Base-Base interactions energy: -735.962
where: short stacking energy: -297.242
Base-Backbone interact. energy: -0.996
local terms energy: -316.554311
where:
bonds (distance) C4'-P energy: -59.095
bonds (distance) P-C4' energy: -62.393
flat angles C4'-P-C4' energy: -70.934
flat angles P-C4'-P energy: -42.934
tors. eta vs tors. theta energy: -81.198
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -980.144853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.144853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.556620 (E_RNA)
where:
Base-Base interactions energy: -691.342
where: short stacking energy: -299.291
Base-Backbone interact. energy: -0.921
local terms energy: -288.293422
where:
bonds (distance) C4'-P energy: -46.980
bonds (distance) P-C4' energy: -59.547
flat angles C4'-P-C4' energy: -59.078
flat angles P-C4'-P energy: -47.119
tors. eta vs tors. theta energy: -75.571
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -834.134763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.134763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.163446 (E_RNA)
where:
Base-Base interactions energy: -579.853
where: short stacking energy: -265.518
Base-Backbone interact. energy: 0.723
local terms energy: -256.034186
where:
bonds (distance) C4'-P energy: -52.431
bonds (distance) P-C4' energy: -57.843
flat angles C4'-P-C4' energy: -50.624
flat angles P-C4'-P energy: -46.389
tors. eta vs tors. theta energy: -48.747
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -816.903705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.903705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.269806 (E_RNA)
where:
Base-Base interactions energy: -537.522
where: short stacking energy: -236.656
Base-Backbone interact. energy: -1.481
local terms energy: -278.265889
where:
bonds (distance) C4'-P energy: -61.002
bonds (distance) P-C4' energy: -65.116
flat angles C4'-P-C4' energy: -57.167
flat angles P-C4'-P energy: -31.623
tors. eta vs tors. theta energy: -63.358
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -813.795021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.795021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.443223 (E_RNA)
where:
Base-Base interactions energy: -540.082
where: short stacking energy: -221.961
Base-Backbone interact. energy: -0.998
local terms energy: -273.527230
where:
bonds (distance) C4'-P energy: -62.210
bonds (distance) P-C4' energy: -58.033
flat angles C4'-P-C4' energy: -51.180
flat angles P-C4'-P energy: -51.122
tors. eta vs tors. theta energy: -50.983
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -776.995346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.995346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.554953 (E_RNA)
where:
Base-Base interactions energy: -521.058
where: short stacking energy: -221.488
Base-Backbone interact. energy: -1.659
local terms energy: -255.118124
where:
bonds (distance) C4'-P energy: -57.666
bonds (distance) P-C4' energy: -57.168
flat angles C4'-P-C4' energy: -52.023
flat angles P-C4'-P energy: -43.269
tors. eta vs tors. theta energy: -44.991
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -1261.722852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.722852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.895518 (E_RNA)
where:
Base-Base interactions energy: -895.041
where: short stacking energy: -371.388
Base-Backbone interact. energy: -4.112
local terms energy: -362.742716
where:
bonds (distance) C4'-P energy: -65.609
bonds (distance) P-C4' energy: -70.239
flat angles C4'-P-C4' energy: -75.086
flat angles P-C4'-P energy: -52.330
tors. eta vs tors. theta energy: -99.478
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -1229.062582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.062582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.258143 (E_RNA)
where:
Base-Base interactions energy: -874.759
where: short stacking energy: -352.676
Base-Backbone interact. energy: -1.828
local terms energy: -352.670750
where:
bonds (distance) C4'-P energy: -62.263
bonds (distance) P-C4' energy: -72.031
flat angles C4'-P-C4' energy: -70.592
flat angles P-C4'-P energy: -53.491
tors. eta vs tors. theta energy: -94.293
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -1164.634143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.634143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.286049 (E_RNA)
where:
Base-Base interactions energy: -827.618
where: short stacking energy: -334.808
Base-Backbone interact. energy: -0.715
local terms energy: -336.953084
where:
bonds (distance) C4'-P energy: -61.936
bonds (distance) P-C4' energy: -62.564
flat angles C4'-P-C4' energy: -74.007
flat angles P-C4'-P energy: -39.946
tors. eta vs tors. theta energy: -98.499
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -1043.541778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.541778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.132777 (E_RNA)
where:
Base-Base interactions energy: -730.059
where: short stacking energy: -304.759
Base-Backbone interact. energy: -1.212
local terms energy: -312.861558
where:
bonds (distance) C4'-P energy: -60.327
bonds (distance) P-C4' energy: -60.890
flat angles C4'-P-C4' energy: -65.230
flat angles P-C4'-P energy: -44.365
tors. eta vs tors. theta energy: -82.050
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -1015.621874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.621874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.390046 (E_RNA)
where:
Base-Base interactions energy: -689.125
where: short stacking energy: -299.164
Base-Backbone interact. energy: -2.887
local terms energy: -324.378592
where:
bonds (distance) C4'-P energy: -66.784
bonds (distance) P-C4' energy: -55.963
flat angles C4'-P-C4' energy: -72.931
flat angles P-C4'-P energy: -50.599
tors. eta vs tors. theta energy: -78.102
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -980.208716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.208716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.913787 (E_RNA)
where:
Base-Base interactions energy: -672.752
where: short stacking energy: -299.784
Base-Backbone interact. energy: -1.578
local terms energy: -306.583571
where:
bonds (distance) C4'-P energy: -50.635
bonds (distance) P-C4' energy: -62.606
flat angles C4'-P-C4' energy: -58.535
flat angles P-C4'-P energy: -46.356
tors. eta vs tors. theta energy: -88.452
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -847.810036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.810036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.540838 (E_RNA)
where:
Base-Base interactions energy: -551.408
where: short stacking energy: -246.461
Base-Backbone interact. energy: -0.325
local terms energy: -296.807773
where:
bonds (distance) C4'-P energy: -63.447
bonds (distance) P-C4' energy: -64.574
flat angles C4'-P-C4' energy: -64.014
flat angles P-C4'-P energy: -43.339
tors. eta vs tors. theta energy: -61.434
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -819.792244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.792244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.718365 (E_RNA)
where:
Base-Base interactions energy: -561.815
where: short stacking energy: -242.936
Base-Backbone interact. energy: -0.786
local terms energy: -260.392327
where:
bonds (distance) C4'-P energy: -45.592
bonds (distance) P-C4' energy: -48.175
flat angles C4'-P-C4' energy: -59.282
flat angles P-C4'-P energy: -45.084
tors. eta vs tors. theta energy: -62.259
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.275 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -814.444690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.444690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.210265 (E_RNA)
where:
Base-Base interactions energy: -548.094
where: short stacking energy: -246.485
Base-Backbone interact. energy: 0.318
local terms energy: -267.434051
where:
bonds (distance) C4'-P energy: -57.350
bonds (distance) P-C4' energy: -49.088
flat angles C4'-P-C4' energy: -68.615
flat angles P-C4'-P energy: -33.878
tors. eta vs tors. theta energy: -58.503
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -758.634442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.634442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.357813 (E_RNA)
where:
Base-Base interactions energy: -516.181
where: short stacking energy: -223.633
Base-Backbone interact. energy: -0.322
local terms energy: -242.854505
where:
bonds (distance) C4'-P energy: -48.230
bonds (distance) P-C4' energy: -53.629
flat angles C4'-P-C4' energy: -59.994
flat angles P-C4'-P energy: -27.156
tors. eta vs tors. theta energy: -53.845
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -1265.775415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.775415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.054039 (E_RNA)
where:
Base-Base interactions energy: -885.637
where: short stacking energy: -362.171
Base-Backbone interact. energy: -2.341
local terms energy: -378.341121
where:
bonds (distance) C4'-P energy: -70.121
bonds (distance) P-C4' energy: -67.108
flat angles C4'-P-C4' energy: -82.859
flat angles P-C4'-P energy: -60.214
tors. eta vs tors. theta energy: -98.039
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -1230.752421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.752421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.190805 (E_RNA)
where:
Base-Base interactions energy: -866.504
where: short stacking energy: -341.348
Base-Backbone interact. energy: -1.296
local terms energy: -363.391599
where:
bonds (distance) C4'-P energy: -61.924
bonds (distance) P-C4' energy: -63.319
flat angles C4'-P-C4' energy: -78.903
flat angles P-C4'-P energy: -56.769
tors. eta vs tors. theta energy: -102.477
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -1096.558475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.558475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.834636 (E_RNA)
where:
Base-Base interactions energy: -747.360
where: short stacking energy: -307.280
Base-Backbone interact. energy: -1.397
local terms energy: -348.077349
where:
bonds (distance) C4'-P energy: -62.733
bonds (distance) P-C4' energy: -74.406
flat angles C4'-P-C4' energy: -71.546
flat angles P-C4'-P energy: -48.604
tors. eta vs tors. theta energy: -90.789
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -1123.590904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.590904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.302581 (E_RNA)
where:
Base-Base interactions energy: -805.118
where: short stacking energy: -323.639
Base-Backbone interact. energy: -1.010
local terms energy: -318.174021
where:
bonds (distance) C4'-P energy: -53.672
bonds (distance) P-C4' energy: -57.186
flat angles C4'-P-C4' energy: -72.170
flat angles P-C4'-P energy: -50.279
tors. eta vs tors. theta energy: -84.867
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -979.381944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.381944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.860258 (E_RNA)
where:
Base-Base interactions energy: -663.864
where: short stacking energy: -283.399
Base-Backbone interact. energy: -0.403
local terms energy: -315.592795
where:
bonds (distance) C4'-P energy: -61.541
bonds (distance) P-C4' energy: -60.899
flat angles C4'-P-C4' energy: -64.287
flat angles P-C4'-P energy: -49.770
tors. eta vs tors. theta energy: -79.096
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -947.530785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.530785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.852240 (E_RNA)
where:
Base-Base interactions energy: -635.015
where: short stacking energy: -279.680
Base-Backbone interact. energy: -0.860
local terms energy: -311.976429
where:
bonds (distance) C4'-P energy: -56.252
bonds (distance) P-C4' energy: -57.703
flat angles C4'-P-C4' energy: -76.810
flat angles P-C4'-P energy: -45.033
tors. eta vs tors. theta energy: -76.179
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -824.363112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.363112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.820613 (E_RNA)
where:
Base-Base interactions energy: -527.581
where: short stacking energy: -229.336
Base-Backbone interact. energy: -0.946
local terms energy: -296.594522
where:
bonds (distance) C4'-P energy: -54.183
bonds (distance) P-C4' energy: -59.746
flat angles C4'-P-C4' energy: -70.239
flat angles P-C4'-P energy: -51.417
tors. eta vs tors. theta energy: -61.011
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -803.764848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.764848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.416366 (E_RNA)
where:
Base-Base interactions energy: -538.860
where: short stacking energy: -238.736
Base-Backbone interact. energy: 0.509
local terms energy: -266.065289
where:
bonds (distance) C4'-P energy: -50.053
bonds (distance) P-C4' energy: -50.508
flat angles C4'-P-C4' energy: -63.208
flat angles P-C4'-P energy: -42.132
tors. eta vs tors. theta energy: -60.164
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -801.158043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.158043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.682748 (E_RNA)
where:
Base-Base interactions energy: -527.497
where: short stacking energy: -214.847
Base-Backbone interact. energy: -2.278
local terms energy: -271.908429
where:
bonds (distance) C4'-P energy: -57.800
bonds (distance) P-C4' energy: -53.554
flat angles C4'-P-C4' energy: -67.702
flat angles P-C4'-P energy: -41.049
tors. eta vs tors. theta energy: -51.803
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -779.599009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.599009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.000709 (E_RNA)
where:
Base-Base interactions energy: -545.981
where: short stacking energy: -235.247
Base-Backbone interact. energy: 6.153
local terms energy: -240.173292
where:
bonds (distance) C4'-P energy: -59.234
bonds (distance) P-C4' energy: -39.385
flat angles C4'-P-C4' energy: -53.523
flat angles P-C4'-P energy: -34.435
tors. eta vs tors. theta energy: -53.596
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -1266.881799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.881799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.485299 (E_RNA)
where:
Base-Base interactions energy: -911.363
where: short stacking energy: -358.967
Base-Backbone interact. energy: -2.021
local terms energy: -354.101519
where:
bonds (distance) C4'-P energy: -60.534
bonds (distance) P-C4' energy: -67.745
flat angles C4'-P-C4' energy: -75.429
flat angles P-C4'-P energy: -52.563
tors. eta vs tors. theta energy: -97.830
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -1238.753819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.753819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.030470 (E_RNA)
where:
Base-Base interactions energy: -880.700
where: short stacking energy: -346.098
Base-Backbone interact. energy: -0.719
local terms energy: -357.611498
where:
bonds (distance) C4'-P energy: -66.447
bonds (distance) P-C4' energy: -68.096
flat angles C4'-P-C4' energy: -74.094
flat angles P-C4'-P energy: -54.742
tors. eta vs tors. theta energy: -94.233
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -1137.106386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.106386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.253865 (E_RNA)
where:
Base-Base interactions energy: -791.585
where: short stacking energy: -335.653
Base-Backbone interact. energy: -2.785
local terms energy: -342.883780
where:
bonds (distance) C4'-P energy: -55.696
bonds (distance) P-C4' energy: -68.121
flat angles C4'-P-C4' energy: -72.283
flat angles P-C4'-P energy: -53.224
tors. eta vs tors. theta energy: -93.560
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -1118.057321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.057321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.049822 (E_RNA)
where:
Base-Base interactions energy: -782.214
where: short stacking energy: -314.753
Base-Backbone interact. energy: -0.728
local terms energy: -336.280304
where:
bonds (distance) C4'-P energy: -51.833
bonds (distance) P-C4' energy: -71.680
flat angles C4'-P-C4' energy: -72.807
flat angles P-C4'-P energy: -51.957
tors. eta vs tors. theta energy: -88.003
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -978.783950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.783950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.603451 (E_RNA)
where:
Base-Base interactions energy: -661.436
where: short stacking energy: -275.381
Base-Backbone interact. energy: -0.895
local terms energy: -317.272262
where:
bonds (distance) C4'-P energy: -61.727
bonds (distance) P-C4' energy: -57.468
flat angles C4'-P-C4' energy: -76.368
flat angles P-C4'-P energy: -49.974
tors. eta vs tors. theta energy: -71.736
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -962.043320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.043320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.913922 (E_RNA)
where:
Base-Base interactions energy: -678.946
where: short stacking energy: -297.253
Base-Backbone interact. energy: 0.531
local terms energy: -284.498826
where:
bonds (distance) C4'-P energy: -46.143
bonds (distance) P-C4' energy: -57.884
flat angles C4'-P-C4' energy: -68.798
flat angles P-C4'-P energy: -38.748
tors. eta vs tors. theta energy: -72.925
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -831.300352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.300352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.907219 (E_RNA)
where:
Base-Base interactions energy: -549.115
where: short stacking energy: -246.446
Base-Backbone interact. energy: 1.812
local terms energy: -284.603848
where:
bonds (distance) C4'-P energy: -63.457
bonds (distance) P-C4' energy: -70.290
flat angles C4'-P-C4' energy: -46.945
flat angles P-C4'-P energy: -46.557
tors. eta vs tors. theta energy: -57.356
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -843.474519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.474519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.101615 (E_RNA)
where:
Base-Base interactions energy: -562.698
where: short stacking energy: -227.229
Base-Backbone interact. energy: -0.876
local terms energy: -280.527309
where:
bonds (distance) C4'-P energy: -53.588
bonds (distance) P-C4' energy: -57.044
flat angles C4'-P-C4' energy: -69.494
flat angles P-C4'-P energy: -39.808
tors. eta vs tors. theta energy: -60.593
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -782.483640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.483640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.135930 (E_RNA)
where:
Base-Base interactions energy: -528.232
where: short stacking energy: -217.174
Base-Backbone interact. energy: 1.426
local terms energy: -256.329945
where:
bonds (distance) C4'-P energy: -50.578
bonds (distance) P-C4' energy: -51.768
flat angles C4'-P-C4' energy: -60.900
flat angles P-C4'-P energy: -41.410
tors. eta vs tors. theta energy: -51.673
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -782.538320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.538320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.545097 (E_RNA)
where:
Base-Base interactions energy: -521.204
where: short stacking energy: -210.604
Base-Backbone interact. energy: -1.323
local terms energy: -261.018144
where:
bonds (distance) C4'-P energy: -51.685
bonds (distance) P-C4' energy: -51.836
flat angles C4'-P-C4' energy: -70.543
flat angles P-C4'-P energy: -39.138
tors. eta vs tors. theta energy: -47.816
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -1261.142458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.142458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.300027 (E_RNA)
where:
Base-Base interactions energy: -897.675
where: short stacking energy: -356.603
Base-Backbone interact. energy: -2.751
local terms energy: -360.873634
where:
bonds (distance) C4'-P energy: -70.365
bonds (distance) P-C4' energy: -66.297
flat angles C4'-P-C4' energy: -77.631
flat angles P-C4'-P energy: -49.833
tors. eta vs tors. theta energy: -96.748
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -1243.255872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.255872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.698856 (E_RNA)
where:
Base-Base interactions energy: -888.815
where: short stacking energy: -332.946
Base-Backbone interact. energy: -0.256
local terms energy: -354.627330
where:
bonds (distance) C4'-P energy: -60.724
bonds (distance) P-C4' energy: -61.808
flat angles C4'-P-C4' energy: -71.394
flat angles P-C4'-P energy: -64.698
tors. eta vs tors. theta energy: -96.004
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -1123.088435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.088435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.696339 (E_RNA)
where:
Base-Base interactions energy: -784.310
where: short stacking energy: -316.463
Base-Backbone interact. energy: -2.077
local terms energy: -337.309392
where:
bonds (distance) C4'-P energy: -57.228
bonds (distance) P-C4' energy: -70.071
flat angles C4'-P-C4' energy: -78.901
flat angles P-C4'-P energy: -46.906
tors. eta vs tors. theta energy: -84.203
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -1132.961968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.961968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.250345 (E_RNA)
where:
Base-Base interactions energy: -790.304
where: short stacking energy: -322.052
Base-Backbone interact. energy: -0.386
local terms energy: -342.560167
where:
bonds (distance) C4'-P energy: -64.765
bonds (distance) P-C4' energy: -62.598
flat angles C4'-P-C4' energy: -71.671
flat angles P-C4'-P energy: -49.847
tors. eta vs tors. theta energy: -93.680
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -993.453379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.453379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.952853 (E_RNA)
where:
Base-Base interactions energy: -680.746
where: short stacking energy: -303.112
Base-Backbone interact. energy: -2.132
local terms energy: -311.074848
where:
bonds (distance) C4'-P energy: -63.371
bonds (distance) P-C4' energy: -54.637
flat angles C4'-P-C4' energy: -72.773
flat angles P-C4'-P energy: -38.409
tors. eta vs tors. theta energy: -81.885
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -973.626276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.626276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.922506 (E_RNA)
where:
Base-Base interactions energy: -671.032
where: short stacking energy: -289.206
Base-Backbone interact. energy: 1.469
local terms energy: -304.359701
where:
bonds (distance) C4'-P energy: -52.189
bonds (distance) P-C4' energy: -61.195
flat angles C4'-P-C4' energy: -75.692
flat angles P-C4'-P energy: -36.865
tors. eta vs tors. theta energy: -78.419
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -865.541722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.541722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.907218 (E_RNA)
where:
Base-Base interactions energy: -588.275
where: short stacking energy: -258.314
Base-Backbone interact. energy: -0.608
local terms energy: -277.023528
where:
bonds (distance) C4'-P energy: -59.048
bonds (distance) P-C4' energy: -47.177
flat angles C4'-P-C4' energy: -64.790
flat angles P-C4'-P energy: -34.900
tors. eta vs tors. theta energy: -71.108
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -851.916021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.916021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.611447 (E_RNA)
where:
Base-Base interactions energy: -551.889
where: short stacking energy: -240.299
Base-Backbone interact. energy: -1.251
local terms energy: -299.471502
where:
bonds (distance) C4'-P energy: -48.178
bonds (distance) P-C4' energy: -72.511
flat angles C4'-P-C4' energy: -61.877
flat angles P-C4'-P energy: -52.167
tors. eta vs tors. theta energy: -64.738
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -777.944705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.944705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.918153 (E_RNA)
where:
Base-Base interactions energy: -529.865
where: short stacking energy: -233.534
Base-Backbone interact. energy: -1.142
local terms energy: -247.911148
where:
bonds (distance) C4'-P energy: -54.523
bonds (distance) P-C4' energy: -48.712
flat angles C4'-P-C4' energy: -52.192
flat angles P-C4'-P energy: -38.605
tors. eta vs tors. theta energy: -53.880
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -735.293345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.293345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.649224 (E_RNA)
where:
Base-Base interactions energy: -491.747
where: short stacking energy: -204.024
Base-Backbone interact. energy: 2.362
local terms energy: -246.263945
where:
bonds (distance) C4'-P energy: -63.205
bonds (distance) P-C4' energy: -49.667
flat angles C4'-P-C4' energy: -58.199
flat angles P-C4'-P energy: -34.141
tors. eta vs tors. theta energy: -41.052
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -1247.417872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.417872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.727520 (E_RNA)
where:
Base-Base interactions energy: -893.639
where: short stacking energy: -363.445
Base-Backbone interact. energy: 1.368
local terms energy: -355.456533
where:
bonds (distance) C4'-P energy: -57.117
bonds (distance) P-C4' energy: -67.973
flat angles C4'-P-C4' energy: -75.435
flat angles P-C4'-P energy: -57.640
tors. eta vs tors. theta energy: -97.291
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -1258.259907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.259907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.623023 (E_RNA)
where:
Base-Base interactions energy: -899.304
where: short stacking energy: -373.153
Base-Backbone interact. energy: -0.616
local terms energy: -358.702710
where:
bonds (distance) C4'-P energy: -57.886
bonds (distance) P-C4' energy: -63.880
flat angles C4'-P-C4' energy: -78.437
flat angles P-C4'-P energy: -55.073
tors. eta vs tors. theta energy: -103.427
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -1148.330771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.330771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.514851 (E_RNA)
where:
Base-Base interactions energy: -796.845
where: short stacking energy: -328.892
Base-Backbone interact. energy: -1.968
local terms energy: -350.701723
where:
bonds (distance) C4'-P energy: -61.758
bonds (distance) P-C4' energy: -74.706
flat angles C4'-P-C4' energy: -73.263
flat angles P-C4'-P energy: -52.134
tors. eta vs tors. theta energy: -88.840
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -1120.008477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.008477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.612997 (E_RNA)
where:
Base-Base interactions energy: -782.430
where: short stacking energy: -308.672
Base-Backbone interact. energy: -3.686
local terms energy: -335.390773
where:
bonds (distance) C4'-P energy: -64.995
bonds (distance) P-C4' energy: -59.558
flat angles C4'-P-C4' energy: -73.028
flat angles P-C4'-P energy: -52.344
tors. eta vs tors. theta energy: -85.465
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -1018.407927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.407927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.959196 (E_RNA)
where:
Base-Base interactions energy: -688.712
where: short stacking energy: -295.338
Base-Backbone interact. energy: 1.362
local terms energy: -331.609532
where:
bonds (distance) C4'-P energy: -65.166
bonds (distance) P-C4' energy: -54.090
flat angles C4'-P-C4' energy: -74.483
flat angles P-C4'-P energy: -52.932
tors. eta vs tors. theta energy: -84.940
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -943.490883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.490883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.992250 (E_RNA)
where:
Base-Base interactions energy: -662.354
where: short stacking energy: -279.135
Base-Backbone interact. energy: 2.793
local terms energy: -284.431850
where:
bonds (distance) C4'-P energy: -40.276
bonds (distance) P-C4' energy: -63.297
flat angles C4'-P-C4' energy: -72.788
flat angles P-C4'-P energy: -39.246
tors. eta vs tors. theta energy: -68.825
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -826.341839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.341839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.860061 (E_RNA)
where:
Base-Base interactions energy: -552.133
where: short stacking energy: -247.065
Base-Backbone interact. energy: -1.128
local terms energy: -273.598431
where:
bonds (distance) C4'-P energy: -47.797
bonds (distance) P-C4' energy: -64.425
flat angles C4'-P-C4' energy: -65.612
flat angles P-C4'-P energy: -37.433
tors. eta vs tors. theta energy: -58.332
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -819.729657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.729657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.062274 (E_RNA)
where:
Base-Base interactions energy: -557.917
where: short stacking energy: -257.308
Base-Backbone interact. energy: -0.732
local terms energy: -261.413212
where:
bonds (distance) C4'-P energy: -46.435
bonds (distance) P-C4' energy: -58.258
flat angles C4'-P-C4' energy: -62.355
flat angles P-C4'-P energy: -30.318
tors. eta vs tors. theta energy: -64.047
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -810.854100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.854100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.432645 (E_RNA)
where:
Base-Base interactions energy: -557.320
where: short stacking energy: -241.690
Base-Backbone interact. energy: -0.161
local terms energy: -253.951465
where:
bonds (distance) C4'-P energy: -61.308
bonds (distance) P-C4' energy: -42.911
flat angles C4'-P-C4' energy: -54.237
flat angles P-C4'-P energy: -33.848
tors. eta vs tors. theta energy: -61.647
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -760.919316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.919316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.551123 (E_RNA)
where:
Base-Base interactions energy: -499.269
where: short stacking energy: -213.069
Base-Backbone interact. energy: -0.949
local terms energy: -261.333087
where:
bonds (distance) C4'-P energy: -63.924
bonds (distance) P-C4' energy: -52.566
flat angles C4'-P-C4' energy: -65.630
flat angles P-C4'-P energy: -32.172
tors. eta vs tors. theta energy: -47.041
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -1270.288953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.288953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.471032 (E_RNA)
where:
Base-Base interactions energy: -907.297
where: short stacking energy: -375.135
Base-Backbone interact. energy: -1.958
local terms energy: -361.215691
where:
bonds (distance) C4'-P energy: -65.589
bonds (distance) P-C4' energy: -60.669
flat angles C4'-P-C4' energy: -71.685
flat angles P-C4'-P energy: -55.189
tors. eta vs tors. theta energy: -108.084
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -1246.220563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.220563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.480013 (E_RNA)
where:
Base-Base interactions energy: -894.373
where: short stacking energy: -358.962
Base-Backbone interact. energy: -0.877
local terms energy: -351.229568
where:
bonds (distance) C4'-P energy: -60.829
bonds (distance) P-C4' energy: -67.498
flat angles C4'-P-C4' energy: -78.927
flat angles P-C4'-P energy: -45.196
tors. eta vs tors. theta energy: -98.780
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -1148.197637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.197637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.880973 (E_RNA)
where:
Base-Base interactions energy: -792.611
where: short stacking energy: -338.111
Base-Backbone interact. energy: -0.099
local terms energy: -356.171075
where:
bonds (distance) C4'-P energy: -72.845
bonds (distance) P-C4' energy: -63.197
flat angles C4'-P-C4' energy: -70.883
flat angles P-C4'-P energy: -57.716
tors. eta vs tors. theta energy: -91.530
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -1102.528177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.528177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.290152 (E_RNA)
where:
Base-Base interactions energy: -767.072
where: short stacking energy: -317.623
Base-Backbone interact. energy: -0.847
local terms energy: -335.370385
where:
bonds (distance) C4'-P energy: -63.836
bonds (distance) P-C4' energy: -51.375
flat angles C4'-P-C4' energy: -80.473
flat angles P-C4'-P energy: -46.007
tors. eta vs tors. theta energy: -93.679
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -1013.751987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.751987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.288801 (E_RNA)
where:
Base-Base interactions energy: -677.884
where: short stacking energy: -295.636
Base-Backbone interact. energy: -0.451
local terms energy: -335.953617
where:
bonds (distance) C4'-P energy: -64.556
bonds (distance) P-C4' energy: -66.784
flat angles C4'-P-C4' energy: -76.428
flat angles P-C4'-P energy: -49.460
tors. eta vs tors. theta energy: -78.725
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -990.161158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.161158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.821108 (E_RNA)
where:
Base-Base interactions energy: -691.550
where: short stacking energy: -290.936
Base-Backbone interact. energy: -0.515
local terms energy: -299.149660
where:
bonds (distance) C4'-P energy: -59.838
bonds (distance) P-C4' energy: -63.403
flat angles C4'-P-C4' energy: -60.501
flat angles P-C4'-P energy: -41.014
tors. eta vs tors. theta energy: -74.394
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -838.649073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.649073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.977109 (E_RNA)
where:
Base-Base interactions energy: -546.530
where: short stacking energy: -247.707
Base-Backbone interact. energy: -1.078
local terms energy: -291.369296
where:
bonds (distance) C4'-P energy: -59.556
bonds (distance) P-C4' energy: -71.558
flat angles C4'-P-C4' energy: -63.558
flat angles P-C4'-P energy: -39.803
tors. eta vs tors. theta energy: -56.894
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -820.851810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.851810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.490816 (E_RNA)
where:
Base-Base interactions energy: -547.638
where: short stacking energy: -235.690
Base-Backbone interact. energy: -1.020
local terms energy: -272.832933
where:
bonds (distance) C4'-P energy: -63.899
bonds (distance) P-C4' energy: -59.846
flat angles C4'-P-C4' energy: -53.635
flat angles P-C4'-P energy: -41.643
tors. eta vs tors. theta energy: -53.810
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -801.349730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.349730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.208602 (E_RNA)
where:
Base-Base interactions energy: -546.427
where: short stacking energy: -236.331
Base-Backbone interact. energy: -0.921
local terms energy: -254.859966
where:
bonds (distance) C4'-P energy: -52.950
bonds (distance) P-C4' energy: -52.977
flat angles C4'-P-C4' energy: -60.050
flat angles P-C4'-P energy: -33.880
tors. eta vs tors. theta energy: -55.003
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -788.189770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.189770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.347282 (E_RNA)
where:
Base-Base interactions energy: -513.811
where: short stacking energy: -214.858
Base-Backbone interact. energy: 1.489
local terms energy: -276.025065
where:
bonds (distance) C4'-P energy: -58.495
bonds (distance) P-C4' energy: -57.934
flat angles C4'-P-C4' energy: -63.123
flat angles P-C4'-P energy: -35.984
tors. eta vs tors. theta energy: -60.489
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -1257.448919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.448919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.384956 (E_RNA)
where:
Base-Base interactions energy: -880.879
where: short stacking energy: -358.725
Base-Backbone interact. energy: -0.981
local terms energy: -376.525058
where:
bonds (distance) C4'-P energy: -61.721
bonds (distance) P-C4' energy: -72.449
flat angles C4'-P-C4' energy: -77.433
flat angles P-C4'-P energy: -60.319
tors. eta vs tors. theta energy: -104.603
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -1227.305232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.305232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.275988 (E_RNA)
where:
Base-Base interactions energy: -882.995
where: short stacking energy: -355.603
Base-Backbone interact. energy: -0.087
local terms energy: -345.199064
where:
bonds (distance) C4'-P energy: -63.040
bonds (distance) P-C4' energy: -62.058
flat angles C4'-P-C4' energy: -72.118
flat angles P-C4'-P energy: -50.243
tors. eta vs tors. theta energy: -97.740
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -1157.383697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.383697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.030061 (E_RNA)
where:
Base-Base interactions energy: -805.023
where: short stacking energy: -340.296
Base-Backbone interact. energy: -1.629
local terms energy: -351.377731
where:
bonds (distance) C4'-P energy: -64.219
bonds (distance) P-C4' energy: -66.643
flat angles C4'-P-C4' energy: -79.736
flat angles P-C4'-P energy: -52.819
tors. eta vs tors. theta energy: -87.961
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -1144.092851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.092851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.582752 (E_RNA)
where:
Base-Base interactions energy: -805.591
where: short stacking energy: -344.394
Base-Backbone interact. energy: -1.255
local terms energy: -337.736613
where:
bonds (distance) C4'-P energy: -52.396
bonds (distance) P-C4' energy: -70.169
flat angles C4'-P-C4' energy: -59.295
flat angles P-C4'-P energy: -51.343
tors. eta vs tors. theta energy: -104.533
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -1007.246031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.246031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.684493 (E_RNA)
where:
Base-Base interactions energy: -676.886
where: short stacking energy: -287.874
Base-Backbone interact. energy: -0.857
local terms energy: -329.942164
where:
bonds (distance) C4'-P energy: -57.219
bonds (distance) P-C4' energy: -64.988
flat angles C4'-P-C4' energy: -74.833
flat angles P-C4'-P energy: -45.274
tors. eta vs tors. theta energy: -87.628
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -962.418348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.418348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.738790 (E_RNA)
where:
Base-Base interactions energy: -665.268
where: short stacking energy: -258.805
Base-Backbone interact. energy: -0.692
local terms energy: -296.778848
where:
bonds (distance) C4'-P energy: -49.616
bonds (distance) P-C4' energy: -67.665
flat angles C4'-P-C4' energy: -77.342
flat angles P-C4'-P energy: -32.152
tors. eta vs tors. theta energy: -70.005
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -822.057195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.057195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.629404 (E_RNA)
where:
Base-Base interactions energy: -537.338
where: short stacking energy: -231.167
Base-Backbone interact. energy: 1.853
local terms energy: -287.144162
where:
bonds (distance) C4'-P energy: -57.360
bonds (distance) P-C4' energy: -59.763
flat angles C4'-P-C4' energy: -57.967
flat angles P-C4'-P energy: -54.570
tors. eta vs tors. theta energy: -57.485
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -823.760996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.760996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.424292 (E_RNA)
where:
Base-Base interactions energy: -552.933
where: short stacking energy: -243.501
Base-Backbone interact. energy: 2.547
local terms energy: -274.038574
where:
bonds (distance) C4'-P energy: -53.635
bonds (distance) P-C4' energy: -57.401
flat angles C4'-P-C4' energy: -54.453
flat angles P-C4'-P energy: -49.462
tors. eta vs tors. theta energy: -59.088
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -769.415253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.415253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.021234 (E_RNA)
where:
Base-Base interactions energy: -526.630
where: short stacking energy: -222.030
Base-Backbone interact. energy: -0.355
local terms energy: -247.043930
where:
bonds (distance) C4'-P energy: -46.637
bonds (distance) P-C4' energy: -57.232
flat angles C4'-P-C4' energy: -58.505
flat angles P-C4'-P energy: -35.343
tors. eta vs tors. theta energy: -49.326
Dist. restrs. and SS energy: 4.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -763.223186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.223186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.896018 (E_RNA)
where:
Base-Base interactions energy: -512.745
where: short stacking energy: -222.401
Base-Backbone interact. energy: 0.432
local terms energy: -251.583018
where:
bonds (distance) C4'-P energy: -50.859
bonds (distance) P-C4' energy: -54.333
flat angles C4'-P-C4' energy: -55.994
flat angles P-C4'-P energy: -36.402
tors. eta vs tors. theta energy: -53.996
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -1271.566357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.566357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.823244 (E_RNA)
where:
Base-Base interactions energy: -910.132
where: short stacking energy: -352.327
Base-Backbone interact. energy: -0.075
local terms energy: -361.615635
where:
bonds (distance) C4'-P energy: -65.676
bonds (distance) P-C4' energy: -74.384
flat angles C4'-P-C4' energy: -65.039
flat angles P-C4'-P energy: -57.956
tors. eta vs tors. theta energy: -98.560
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -1238.223164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.223164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.017473 (E_RNA)
where:
Base-Base interactions energy: -886.858
where: short stacking energy: -337.380
Base-Backbone interact. energy: -1.656
local terms energy: -350.503064
where:
bonds (distance) C4'-P energy: -61.870
bonds (distance) P-C4' energy: -73.354
flat angles C4'-P-C4' energy: -79.093
flat angles P-C4'-P energy: -45.658
tors. eta vs tors. theta energy: -90.528
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -1126.116644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.116644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.502326 (E_RNA)
where:
Base-Base interactions energy: -794.868
where: short stacking energy: -321.932
Base-Backbone interact. energy: -0.929
local terms energy: -330.704810
where:
bonds (distance) C4'-P energy: -52.564
bonds (distance) P-C4' energy: -63.966
flat angles C4'-P-C4' energy: -74.924
flat angles P-C4'-P energy: -51.017
tors. eta vs tors. theta energy: -88.234
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -1110.119629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.119629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.083869 (E_RNA)
where:
Base-Base interactions energy: -777.462
where: short stacking energy: -313.249
Base-Backbone interact. energy: -0.221
local terms energy: -333.452954
where:
bonds (distance) C4'-P energy: -61.449
bonds (distance) P-C4' energy: -59.648
flat angles C4'-P-C4' energy: -68.327
flat angles P-C4'-P energy: -56.952
tors. eta vs tors. theta energy: -87.078
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -976.605209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.605209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.344077 (E_RNA)
where:
Base-Base interactions energy: -662.071
where: short stacking energy: -271.864
Base-Backbone interact. energy: -0.494
local terms energy: -314.779106
where:
bonds (distance) C4'-P energy: -70.249
bonds (distance) P-C4' energy: -59.737
flat angles C4'-P-C4' energy: -59.880
flat angles P-C4'-P energy: -48.463
tors. eta vs tors. theta energy: -76.451
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -961.578141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.578141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.713045 (E_RNA)
where:
Base-Base interactions energy: -645.096
where: short stacking energy: -284.610
Base-Backbone interact. energy: 0.889
local terms energy: -318.505944
where:
bonds (distance) C4'-P energy: -61.927
bonds (distance) P-C4' energy: -58.416
flat angles C4'-P-C4' energy: -68.447
flat angles P-C4'-P energy: -54.082
tors. eta vs tors. theta energy: -75.634
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -841.076492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.076492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.385381 (E_RNA)
where:
Base-Base interactions energy: -577.530
where: short stacking energy: -243.542
Base-Backbone interact. energy: 0.304
local terms energy: -264.159389
where:
bonds (distance) C4'-P energy: -48.264
bonds (distance) P-C4' energy: -60.853
flat angles C4'-P-C4' energy: -66.810
flat angles P-C4'-P energy: -35.874
tors. eta vs tors. theta energy: -52.359
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -822.569606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.569606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.487727 (E_RNA)
where:
Base-Base interactions energy: -547.659
where: short stacking energy: -230.963
Base-Backbone interact. energy: -0.540
local terms energy: -275.288960
where:
bonds (distance) C4'-P energy: -46.908
bonds (distance) P-C4' energy: -67.435
flat angles C4'-P-C4' energy: -63.213
flat angles P-C4'-P energy: -43.375
tors. eta vs tors. theta energy: -54.357
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -775.975920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.975920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.654029 (E_RNA)
where:
Base-Base interactions energy: -543.294
where: short stacking energy: -244.840
Base-Backbone interact. energy: -0.089
local terms energy: -236.779036
where:
bonds (distance) C4'-P energy: -43.278
bonds (distance) P-C4' energy: -43.318
flat angles C4'-P-C4' energy: -58.319
flat angles P-C4'-P energy: -34.691
tors. eta vs tors. theta energy: -57.173
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.509 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -746.266298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.266298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.828606 (E_RNA)
where:
Base-Base interactions energy: -506.393
where: short stacking energy: -210.904
Base-Backbone interact. energy: 4.000
local terms energy: -246.435582
where:
bonds (distance) C4'-P energy: -60.430
bonds (distance) P-C4' energy: -65.780
flat angles C4'-P-C4' energy: -56.591
flat angles P-C4'-P energy: -23.041
tors. eta vs tors. theta energy: -40.594
Dist. restrs. and SS energy: 2.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -1269.398141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.398141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.250498 (E_RNA)
where:
Base-Base interactions energy: -897.312
where: short stacking energy: -363.194
Base-Backbone interact. energy: 1.087
local terms energy: -374.025057
where:
bonds (distance) C4'-P energy: -64.735
bonds (distance) P-C4' energy: -71.477
flat angles C4'-P-C4' energy: -80.088
flat angles P-C4'-P energy: -58.202
tors. eta vs tors. theta energy: -99.523
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -1253.893995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.893995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.832852 (E_RNA)
where:
Base-Base interactions energy: -901.455
where: short stacking energy: -342.622
Base-Backbone interact. energy: -2.802
local terms energy: -350.575515
where:
bonds (distance) C4'-P energy: -62.222
bonds (distance) P-C4' energy: -65.532
flat angles C4'-P-C4' energy: -82.025
flat angles P-C4'-P energy: -49.270
tors. eta vs tors. theta energy: -91.528
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -1148.486923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.486923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.914023 (E_RNA)
where:
Base-Base interactions energy: -798.258
where: short stacking energy: -343.513
Base-Backbone interact. energy: -3.794
local terms energy: -346.861255
where:
bonds (distance) C4'-P energy: -67.070
bonds (distance) P-C4' energy: -59.192
flat angles C4'-P-C4' energy: -73.773
flat angles P-C4'-P energy: -54.919
tors. eta vs tors. theta energy: -91.906
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -1099.205931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.205931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.431587 (E_RNA)
where:
Base-Base interactions energy: -765.103
where: short stacking energy: -314.595
Base-Backbone interact. energy: -0.069
local terms energy: -334.259307
where:
bonds (distance) C4'-P energy: -65.933
bonds (distance) P-C4' energy: -63.562
flat angles C4'-P-C4' energy: -70.847
flat angles P-C4'-P energy: -49.523
tors. eta vs tors. theta energy: -84.395
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -996.613424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.613424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.861177 (E_RNA)
where:
Base-Base interactions energy: -680.494
where: short stacking energy: -289.412
Base-Backbone interact. energy: -1.206
local terms energy: -315.161501
where:
bonds (distance) C4'-P energy: -61.177
bonds (distance) P-C4' energy: -60.126
flat angles C4'-P-C4' energy: -70.307
flat angles P-C4'-P energy: -45.455
tors. eta vs tors. theta energy: -78.095
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -968.493981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.493981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.816125 (E_RNA)
where:
Base-Base interactions energy: -660.085
where: short stacking energy: -301.593
Base-Backbone interact. energy: -0.351
local terms energy: -308.379375
where:
bonds (distance) C4'-P energy: -62.236
bonds (distance) P-C4' energy: -63.927
flat angles C4'-P-C4' energy: -69.515
flat angles P-C4'-P energy: -38.281
tors. eta vs tors. theta energy: -74.420
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -832.536074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.536074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.085214 (E_RNA)
where:
Base-Base interactions energy: -559.561
where: short stacking energy: -241.007
Base-Backbone interact. energy: -1.973
local terms energy: -271.550836
where:
bonds (distance) C4'-P energy: -55.055
bonds (distance) P-C4' energy: -56.322
flat angles C4'-P-C4' energy: -58.930
flat angles P-C4'-P energy: -46.954
tors. eta vs tors. theta energy: -54.289
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -832.137933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.137933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.797341 (E_RNA)
where:
Base-Base interactions energy: -556.897
where: short stacking energy: -254.094
Base-Backbone interact. energy: 0.692
local terms energy: -276.592084
where:
bonds (distance) C4'-P energy: -49.750
bonds (distance) P-C4' energy: -56.578
flat angles C4'-P-C4' energy: -62.561
flat angles P-C4'-P energy: -51.486
tors. eta vs tors. theta energy: -56.218
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -792.652609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.652609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.851536 (E_RNA)
where:
Base-Base interactions energy: -528.815
where: short stacking energy: -225.256
Base-Backbone interact. energy: -0.072
local terms energy: -263.964524
where:
bonds (distance) C4'-P energy: -55.880
bonds (distance) P-C4' energy: -53.087
flat angles C4'-P-C4' energy: -63.645
flat angles P-C4'-P energy: -32.645
tors. eta vs tors. theta energy: -58.707
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -753.759972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.759972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.099476 (E_RNA)
where:
Base-Base interactions energy: -513.796
where: short stacking energy: -195.642
Base-Backbone interact. energy: 1.281
local terms energy: -241.585068
where:
bonds (distance) C4'-P energy: -53.669
bonds (distance) P-C4' energy: -57.223
flat angles C4'-P-C4' energy: -55.300
flat angles P-C4'-P energy: -36.122
tors. eta vs tors. theta energy: -39.271
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -1275.372772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.372772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.708672 (E_RNA)
where:
Base-Base interactions energy: -925.801
where: short stacking energy: -364.290
Base-Backbone interact. energy: -1.121
local terms energy: -353.086262
where:
bonds (distance) C4'-P energy: -67.303
bonds (distance) P-C4' energy: -66.751
flat angles C4'-P-C4' energy: -74.489
flat angles P-C4'-P energy: -52.725
tors. eta vs tors. theta energy: -91.818
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.299 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -1250.912074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.912074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.384810 (E_RNA)
where:
Base-Base interactions energy: -884.744
where: short stacking energy: -353.141
Base-Backbone interact. energy: -1.284
local terms energy: -365.356531
where:
bonds (distance) C4'-P energy: -62.931
bonds (distance) P-C4' energy: -71.637
flat angles C4'-P-C4' energy: -74.900
flat angles P-C4'-P energy: -57.722
tors. eta vs tors. theta energy: -98.165
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -1163.378900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.378900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.828083 (E_RNA)
where:
Base-Base interactions energy: -823.513
where: short stacking energy: -328.352
Base-Backbone interact. energy: 0.698
local terms energy: -341.013129
where:
bonds (distance) C4'-P energy: -63.288
bonds (distance) P-C4' energy: -65.485
flat angles C4'-P-C4' energy: -73.654
flat angles P-C4'-P energy: -46.569
tors. eta vs tors. theta energy: -92.017
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -1106.335884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.335884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.574771 (E_RNA)
where:
Base-Base interactions energy: -777.190
where: short stacking energy: -331.247
Base-Backbone interact. energy: -1.139
local terms energy: -328.245911
where:
bonds (distance) C4'-P energy: -67.746
bonds (distance) P-C4' energy: -66.823
flat angles C4'-P-C4' energy: -62.183
flat angles P-C4'-P energy: -41.588
tors. eta vs tors. theta energy: -89.906
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -1002.817962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.817962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.910107 (E_RNA)
where:
Base-Base interactions energy: -695.959
where: short stacking energy: -301.598
Base-Backbone interact. energy: 2.931
local terms energy: -309.881834
where:
bonds (distance) C4'-P energy: -66.151
bonds (distance) P-C4' energy: -55.566
flat angles C4'-P-C4' energy: -68.520
flat angles P-C4'-P energy: -43.814
tors. eta vs tors. theta energy: -75.831
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -934.333241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.333241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.136280 (E_RNA)
where:
Base-Base interactions energy: -640.282
where: short stacking energy: -275.137
Base-Backbone interact. energy: -1.032
local terms energy: -293.823143
where:
bonds (distance) C4'-P energy: -64.903
bonds (distance) P-C4' energy: -64.985
flat angles C4'-P-C4' energy: -58.728
flat angles P-C4'-P energy: -36.596
tors. eta vs tors. theta energy: -68.611
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -835.073185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.073185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.664127 (E_RNA)
where:
Base-Base interactions energy: -531.837
where: short stacking energy: -235.402
Base-Backbone interact. energy: -0.642
local terms energy: -303.185405
where:
bonds (distance) C4'-P energy: -59.153
bonds (distance) P-C4' energy: -62.735
flat angles C4'-P-C4' energy: -68.493
flat angles P-C4'-P energy: -52.746
tors. eta vs tors. theta energy: -60.059
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: 8, replica: 8
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -821.700926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.700926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.596161 (E_RNA)
where:
Base-Base interactions energy: -539.214
where: short stacking energy: -224.345
Base-Backbone interact. energy: -1.243
local terms energy: -282.138398
where:
bonds (distance) C4'-P energy: -46.969
bonds (distance) P-C4' energy: -78.387
flat angles C4'-P-C4' energy: -66.632
flat angles P-C4'-P energy: -37.010
tors. eta vs tors. theta energy: -53.141
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -786.592918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.592918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.857280 (E_RNA)
where:
Base-Base interactions energy: -514.688
where: short stacking energy: -227.810
Base-Backbone interact. energy: -0.520
local terms energy: -272.648898
where:
bonds (distance) C4'-P energy: -56.984
bonds (distance) P-C4' energy: -62.237
flat angles C4'-P-C4' energy: -69.991
flat angles P-C4'-P energy: -38.535
tors. eta vs tors. theta energy: -44.903
Dist. restrs. and SS energy: 1.264 (S_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: 366
Temperature: 1.350000
Total energy: -774.705152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.705152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.095196 (E_RNA)
where:
Base-Base interactions energy: -527.486
where: short stacking energy: -216.651
Base-Backbone interact. energy: -2.873
local terms energy: -244.836406
where:
bonds (distance) C4'-P energy: -51.495
bonds (distance) P-C4' energy: -51.780
flat angles C4'-P-C4' energy: -62.199
flat angles P-C4'-P energy: -36.443
tors. eta vs tors. theta energy: -42.919
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -1278.009981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.009981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.298130 (E_RNA)
where:
Base-Base interactions energy: -916.864
where: short stacking energy: -361.609
Base-Backbone interact. energy: 0.174
local terms energy: -361.655611
where:
bonds (distance) C4'-P energy: -65.982
bonds (distance) P-C4' energy: -68.216
flat angles C4'-P-C4' energy: -73.989
flat angles P-C4'-P energy: -54.995
tors. eta vs tors. theta energy: -98.474
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -1247.744748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.744748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.219907 (E_RNA)
where:
Base-Base interactions energy: -899.849
where: short stacking energy: -345.540
Base-Backbone interact. energy: 2.470
local terms energy: -350.841467
where:
bonds (distance) C4'-P energy: -63.126
bonds (distance) P-C4' energy: -65.864
flat angles C4'-P-C4' energy: -71.154
flat angles P-C4'-P energy: -54.770
tors. eta vs tors. theta energy: -95.926
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -1149.066514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.066514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.153754 (E_RNA)
where:
Base-Base interactions energy: -818.591
where: short stacking energy: -324.628
Base-Backbone interact. energy: 0.054
local terms energy: -330.616870
where:
bonds (distance) C4'-P energy: -48.657
bonds (distance) P-C4' energy: -58.886
flat angles C4'-P-C4' energy: -83.218
flat angles P-C4'-P energy: -50.234
tors. eta vs tors. theta energy: -89.623
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -1114.205579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.205579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.933511 (E_RNA)
where:
Base-Base interactions energy: -776.629
where: short stacking energy: -340.857
Base-Backbone interact. energy: -0.884
local terms energy: -338.420411
where:
bonds (distance) C4'-P energy: -60.155
bonds (distance) P-C4' energy: -61.300
flat angles C4'-P-C4' energy: -69.352
flat angles P-C4'-P energy: -51.208
tors. eta vs tors. theta energy: -96.405
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: 9
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -979.988905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.988905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.104370 (E_RNA)
where:
Base-Base interactions energy: -668.033
where: short stacking energy: -281.273
Base-Backbone interact. energy: -0.594
local terms energy: -311.476701
where:
bonds (distance) C4'-P energy: -59.252
bonds (distance) P-C4' energy: -65.717
flat angles C4'-P-C4' energy: -74.000
flat angles P-C4'-P energy: -43.062
tors. eta vs tors. theta energy: -69.447
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -967.431944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.431944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.760361 (E_RNA)
where:
Base-Base interactions energy: -671.088
where: short stacking energy: -284.687
Base-Backbone interact. energy: -0.782
local terms energy: -295.890093
where:
bonds (distance) C4'-P energy: -60.404
bonds (distance) P-C4' energy: -61.178
flat angles C4'-P-C4' energy: -64.567
flat angles P-C4'-P energy: -38.898
tors. eta vs tors. theta energy: -70.843
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -860.710681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.710681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.420086 (E_RNA)
where:
Base-Base interactions energy: -575.839
where: short stacking energy: -253.440
Base-Backbone interact. energy: -0.871
local terms energy: -284.710017
where:
bonds (distance) C4'-P energy: -62.235
bonds (distance) P-C4' energy: -46.725
flat angles C4'-P-C4' energy: -71.119
flat angles P-C4'-P energy: -44.026
tors. eta vs tors. theta energy: -60.605
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -826.261135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.261135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.693245 (E_RNA)
where:
Base-Base interactions energy: -545.984
where: short stacking energy: -248.482
Base-Backbone interact. energy: -1.288
local terms energy: -279.420483
where:
bonds (distance) C4'-P energy: -57.562
bonds (distance) P-C4' energy: -62.970
flat angles C4'-P-C4' energy: -62.332
flat angles P-C4'-P energy: -37.589
tors. eta vs tors. theta energy: -58.967
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -777.958241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.958241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.560251 (E_RNA)
where:
Base-Base interactions energy: -528.299
where: short stacking energy: -224.937
Base-Backbone interact. energy: -0.460
local terms energy: -249.800872
where:
bonds (distance) C4'-P energy: -65.531
bonds (distance) P-C4' energy: -56.065
flat angles C4'-P-C4' energy: -49.740
flat angles P-C4'-P energy: -34.159
tors. eta vs tors. theta energy: -44.307
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -763.078677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.078677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.929423 (E_RNA)
where:
Base-Base interactions energy: -518.971
where: short stacking energy: -224.755
Base-Backbone interact. energy: -0.998
local terms energy: -244.849422
where:
bonds (distance) C4'-P energy: -51.024
bonds (distance) P-C4' energy: -48.823
flat angles C4'-P-C4' energy: -63.072
flat angles P-C4'-P energy: -31.365
tors. eta vs tors. theta energy: -50.565
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -1272.678120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.678120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.921902 (E_RNA)
where:
Base-Base interactions energy: -915.614
where: short stacking energy: -365.702
Base-Backbone interact. energy: -2.099
local terms energy: -355.285155
where:
bonds (distance) C4'-P energy: -47.448
bonds (distance) P-C4' energy: -75.772
flat angles C4'-P-C4' energy: -85.275
flat angles P-C4'-P energy: -49.866
tors. eta vs tors. theta energy: -96.923
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -1237.598623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.598623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.770771 (E_RNA)
where:
Base-Base interactions energy: -889.077
where: short stacking energy: -357.967
Base-Backbone interact. energy: -0.096
local terms energy: -349.293453
where:
bonds (distance) C4'-P energy: -57.068
bonds (distance) P-C4' energy: -63.951
flat angles C4'-P-C4' energy: -75.892
flat angles P-C4'-P energy: -56.734
tors. eta vs tors. theta energy: -95.648
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -1173.063991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.063991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.274667 (E_RNA)
where:
Base-Base interactions energy: -811.926
where: short stacking energy: -351.605
Base-Backbone interact. energy: 4.793
local terms energy: -366.142573
where:
bonds (distance) C4'-P energy: -58.906
bonds (distance) P-C4' energy: -70.405
flat angles C4'-P-C4' energy: -81.653
flat angles P-C4'-P energy: -57.148
tors. eta vs tors. theta energy: -98.031
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -1136.824263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.824263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.962753 (E_RNA)
where:
Base-Base interactions energy: -796.503
where: short stacking energy: -343.501
Base-Backbone interact. energy: 0.534
local terms energy: -340.994191
where:
bonds (distance) C4'-P energy: -53.629
bonds (distance) P-C4' energy: -69.609
flat angles C4'-P-C4' energy: -77.265
flat angles P-C4'-P energy: -47.194
tors. eta vs tors. theta energy: -93.297
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -997.023979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.023979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.200764 (E_RNA)
where:
Base-Base interactions energy: -677.864
where: short stacking energy: -288.818
Base-Backbone interact. energy: -0.802
local terms energy: -318.534670
where:
bonds (distance) C4'-P energy: -56.444
bonds (distance) P-C4' energy: -71.041
flat angles C4'-P-C4' energy: -70.665
flat angles P-C4'-P energy: -40.682
tors. eta vs tors. theta energy: -79.703
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -931.917009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.917009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.635236 (E_RNA)
where:
Base-Base interactions energy: -617.551
where: short stacking energy: -275.416
Base-Backbone interact. energy: -0.457
local terms energy: -314.627294
where:
bonds (distance) C4'-P energy: -65.090
bonds (distance) P-C4' energy: -66.677
flat angles C4'-P-C4' energy: -68.307
flat angles P-C4'-P energy: -41.586
tors. eta vs tors. theta energy: -72.968
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -832.873371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.873371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.150000 (E_RNA)
where:
Base-Base interactions energy: -533.636
where: short stacking energy: -236.368
Base-Backbone interact. energy: -0.295
local terms energy: -299.219123
where:
bonds (distance) C4'-P energy: -57.952
bonds (distance) P-C4' energy: -66.605
flat angles C4'-P-C4' energy: -75.304
flat angles P-C4'-P energy: -30.170
tors. eta vs tors. theta energy: -69.187
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -795.995292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.995292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.581168 (E_RNA)
where:
Base-Base interactions energy: -533.848
where: short stacking energy: -220.235
Base-Backbone interact. energy: 1.316
local terms energy: -264.197245
where:
bonds (distance) C4'-P energy: -54.965
bonds (distance) P-C4' energy: -66.803
flat angles C4'-P-C4' energy: -64.802
flat angles P-C4'-P energy: -32.522
tors. eta vs tors. theta energy: -45.106
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -791.390885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.390885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.240765 (E_RNA)
where:
Base-Base interactions energy: -529.930
where: short stacking energy: -223.637
Base-Backbone interact. energy: 1.818
local terms energy: -264.128837
where:
bonds (distance) C4'-P energy: -42.064
bonds (distance) P-C4' energy: -52.860
flat angles C4'-P-C4' energy: -66.143
flat angles P-C4'-P energy: -38.855
tors. eta vs tors. theta energy: -64.206
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -769.130863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.130863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.939209 (E_RNA)
where:
Base-Base interactions energy: -517.996
where: short stacking energy: -215.357
Base-Backbone interact. energy: -0.544
local terms energy: -251.399827
where:
bonds (distance) C4'-P energy: -58.668
bonds (distance) P-C4' energy: -68.291
flat angles C4'-P-C4' energy: -49.859
flat angles P-C4'-P energy: -32.650
tors. eta vs tors. theta energy: -41.931
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -1258.014212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.014212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.907586 (E_RNA)
where:
Base-Base interactions energy: -881.727
where: short stacking energy: -353.204
Base-Backbone interact. energy: -2.129
local terms energy: -375.051163
where:
bonds (distance) C4'-P energy: -70.471
bonds (distance) P-C4' energy: -73.307
flat angles C4'-P-C4' energy: -71.583
flat angles P-C4'-P energy: -59.720
tors. eta vs tors. theta energy: -99.971
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -1227.873794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.873794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.197164 (E_RNA)
where:
Base-Base interactions energy: -862.608
where: short stacking energy: -327.927
Base-Backbone interact. energy: -1.000
local terms energy: -364.588537
where:
bonds (distance) C4'-P energy: -64.329
bonds (distance) P-C4' energy: -74.328
flat angles C4'-P-C4' energy: -76.443
flat angles P-C4'-P energy: -50.835
tors. eta vs tors. theta energy: -98.655
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -1177.774983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.774983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.001389 (E_RNA)
where:
Base-Base interactions energy: -821.819
where: short stacking energy: -331.561
Base-Backbone interact. energy: -1.604
local terms energy: -354.578032
where:
bonds (distance) C4'-P energy: -69.615
bonds (distance) P-C4' energy: -62.406
flat angles C4'-P-C4' energy: -77.310
flat angles P-C4'-P energy: -50.264
tors. eta vs tors. theta energy: -94.984
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -1133.482712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.482712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.158514 (E_RNA)
where:
Base-Base interactions energy: -787.700
where: short stacking energy: -333.369
Base-Backbone interact. energy: -1.096
local terms energy: -345.361997
where:
bonds (distance) C4'-P energy: -53.497
bonds (distance) P-C4' energy: -59.251
flat angles C4'-P-C4' energy: -72.620
flat angles P-C4'-P energy: -51.370
tors. eta vs tors. theta energy: -108.624
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -997.127751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.127751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.901079 (E_RNA)
where:
Base-Base interactions energy: -686.176
where: short stacking energy: -294.387
Base-Backbone interact. energy: -1.514
local terms energy: -310.211245
where:
bonds (distance) C4'-P energy: -63.275
bonds (distance) P-C4' energy: -60.400
flat angles C4'-P-C4' energy: -56.872
flat angles P-C4'-P energy: -47.883
tors. eta vs tors. theta energy: -81.782
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -950.628158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.628158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.600940 (E_RNA)
where:
Base-Base interactions energy: -647.337
where: short stacking energy: -274.476
Base-Backbone interact. energy: -1.251
local terms energy: -303.013199
where:
bonds (distance) C4'-P energy: -56.036
bonds (distance) P-C4' energy: -60.762
flat angles C4'-P-C4' energy: -69.032
flat angles P-C4'-P energy: -48.052
tors. eta vs tors. theta energy: -69.132
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -843.141015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.141015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.095086 (E_RNA)
where:
Base-Base interactions energy: -542.733
where: short stacking energy: -251.959
Base-Backbone interact. energy: -2.222
local terms energy: -299.140201
where:
bonds (distance) C4'-P energy: -59.572
bonds (distance) P-C4' energy: -64.714
flat angles C4'-P-C4' energy: -67.467
flat angles P-C4'-P energy: -46.331
tors. eta vs tors. theta energy: -61.055
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: 8, replica: 8
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -825.645032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.645032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.849575 (E_RNA)
where:
Base-Base interactions energy: -552.136
where: short stacking energy: -232.842
Base-Backbone interact. energy: -0.362
local terms energy: -273.351753
where:
bonds (distance) C4'-P energy: -57.734
bonds (distance) P-C4' energy: -61.776
flat angles C4'-P-C4' energy: -61.702
flat angles P-C4'-P energy: -36.661
tors. eta vs tors. theta energy: -55.479
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -766.781442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.781442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.013331 (E_RNA)
where:
Base-Base interactions energy: -513.280
where: short stacking energy: -231.330
Base-Backbone interact. energy: -0.217
local terms energy: -255.516099
where:
bonds (distance) C4'-P energy: -61.325
bonds (distance) P-C4' energy: -54.306
flat angles C4'-P-C4' energy: -59.899
flat angles P-C4'-P energy: -31.354
tors. eta vs tors. theta energy: -48.632
Dist. restrs. and SS energy: 2.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -771.605110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.605110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.146386 (E_RNA)
where:
Base-Base interactions energy: -515.432
where: short stacking energy: -221.072
Base-Backbone interact. energy: -0.832
local terms energy: -255.882580
where:
bonds (distance) C4'-P energy: -46.477
bonds (distance) P-C4' energy: -52.862
flat angles C4'-P-C4' energy: -53.344
flat angles P-C4'-P energy: -40.874
tors. eta vs tors. theta energy: -62.326
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -1262.010290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.010290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.575695 (E_RNA)
where:
Base-Base interactions energy: -908.477
where: short stacking energy: -364.579
Base-Backbone interact. energy: -3.957
local terms energy: -350.141159
where:
bonds (distance) C4'-P energy: -58.204
bonds (distance) P-C4' energy: -63.399
flat angles C4'-P-C4' energy: -78.648
flat angles P-C4'-P energy: -51.106
tors. eta vs tors. theta energy: -98.784
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -1243.693248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.693248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.057554 (E_RNA)
where:
Base-Base interactions energy: -886.479
where: short stacking energy: -342.064
Base-Backbone interact. energy: 0.496
local terms energy: -359.592416
where:
bonds (distance) C4'-P energy: -59.834
bonds (distance) P-C4' energy: -69.325
flat angles C4'-P-C4' energy: -74.467
flat angles P-C4'-P energy: -54.555
tors. eta vs tors. theta energy: -101.411
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -1153.922371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.922371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.167943 (E_RNA)
where:
Base-Base interactions energy: -813.486
where: short stacking energy: -328.075
Base-Backbone interact. energy: -4.089
local terms energy: -336.592628
where:
bonds (distance) C4'-P energy: -60.352
bonds (distance) P-C4' energy: -66.171
flat angles C4'-P-C4' energy: -65.738
flat angles P-C4'-P energy: -51.277
tors. eta vs tors. theta energy: -93.055
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -1146.704835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.704835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.438577 (E_RNA)
where:
Base-Base interactions energy: -799.811
where: short stacking energy: -325.770
Base-Backbone interact. energy: 1.470
local terms energy: -349.400061
where:
bonds (distance) C4'-P energy: -69.277
bonds (distance) P-C4' energy: -69.626
flat angles C4'-P-C4' energy: -65.992
flat angles P-C4'-P energy: -52.190
tors. eta vs tors. theta energy: -92.315
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -1006.767825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.767825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.030849 (E_RNA)
where:
Base-Base interactions energy: -690.738
where: short stacking energy: -294.439
Base-Backbone interact. energy: -2.581
local terms energy: -313.712020
where:
bonds (distance) C4'-P energy: -54.584
bonds (distance) P-C4' energy: -63.572
flat angles C4'-P-C4' energy: -68.649
flat angles P-C4'-P energy: -44.709
tors. eta vs tors. theta energy: -82.199
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -961.364555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.364555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.959885 (E_RNA)
where:
Base-Base interactions energy: -668.125
where: short stacking energy: -283.109
Base-Backbone interact. energy: -1.278
local terms energy: -292.556633
where:
bonds (distance) C4'-P energy: -50.319
bonds (distance) P-C4' energy: -63.290
flat angles C4'-P-C4' energy: -60.675
flat angles P-C4'-P energy: -47.206
tors. eta vs tors. theta energy: -71.067
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -871.525853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.525853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.248429 (E_RNA)
where:
Base-Base interactions energy: -590.398
where: short stacking energy: -256.988
Base-Backbone interact. energy: -0.080
local terms energy: -281.770962
where:
bonds (distance) C4'-P energy: -48.279
bonds (distance) P-C4' energy: -62.527
flat angles C4'-P-C4' energy: -67.009
flat angles P-C4'-P energy: -28.350
tors. eta vs tors. theta energy: -75.606
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -821.050906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.050906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.077842 (E_RNA)
where:
Base-Base interactions energy: -559.320
where: short stacking energy: -244.393
Base-Backbone interact. energy: -0.774
local terms energy: -261.983850
where:
bonds (distance) C4'-P energy: -42.661
bonds (distance) P-C4' energy: -60.211
flat angles C4'-P-C4' energy: -63.378
flat angles P-C4'-P energy: -38.746
tors. eta vs tors. theta energy: -56.987
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: 9, replica: 7
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -757.551057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.551057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.013769 (E_RNA)
where:
Base-Base interactions energy: -500.245
where: short stacking energy: -203.645
Base-Backbone interact. energy: 0.693
local terms energy: -263.823940
where:
bonds (distance) C4'-P energy: -65.442
bonds (distance) P-C4' energy: -56.930
flat angles C4'-P-C4' energy: -63.139
flat angles P-C4'-P energy: -34.509
tors. eta vs tors. theta energy: -43.804
Dist. restrs. and SS energy: 5.463 (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: 1
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -760.151559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.151559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.025046 (E_RNA)
where:
Base-Base interactions energy: -504.729
where: short stacking energy: -209.087
Base-Backbone interact. energy: -1.218
local terms energy: -255.078124
where:
bonds (distance) C4'-P energy: -63.861
bonds (distance) P-C4' energy: -53.895
flat angles C4'-P-C4' energy: -54.400
flat angles P-C4'-P energy: -38.754
tors. eta vs tors. theta energy: -44.169
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: 1, replica: 4
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -1282.036738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.036738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.410763 (E_RNA)
where:
Base-Base interactions energy: -916.747
where: short stacking energy: -373.898
Base-Backbone interact. energy: -2.491
local terms energy: -363.172837
where:
bonds (distance) C4'-P energy: -66.625
bonds (distance) P-C4' energy: -68.770
flat angles C4'-P-C4' energy: -79.391
flat angles P-C4'-P energy: -49.335
tors. eta vs tors. theta energy: -99.051
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -1240.536442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.536442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.639357 (E_RNA)
where:
Base-Base interactions energy: -879.095
where: short stacking energy: -345.391
Base-Backbone interact. energy: -1.719
local terms energy: -360.825472
where:
bonds (distance) C4'-P energy: -68.607
bonds (distance) P-C4' energy: -66.000
flat angles C4'-P-C4' energy: -66.428
flat angles P-C4'-P energy: -59.736
tors. eta vs tors. theta energy: -100.055
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -1143.000964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.000964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.623784 (E_RNA)
where:
Base-Base interactions energy: -801.955
where: short stacking energy: -335.752
Base-Backbone interact. energy: 2.954
local terms energy: -344.622932
where:
bonds (distance) C4'-P energy: -61.751
bonds (distance) P-C4' energy: -58.886
flat angles C4'-P-C4' energy: -79.933
flat angles P-C4'-P energy: -45.167
tors. eta vs tors. theta energy: -98.886
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -1116.384000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.384000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.531256 (E_RNA)
where:
Base-Base interactions energy: -783.303
where: short stacking energy: -312.787
Base-Backbone interact. energy: -1.621
local terms energy: -332.063684
where:
bonds (distance) C4'-P energy: -66.361
bonds (distance) P-C4' energy: -62.111
flat angles C4'-P-C4' energy: -71.721
flat angles P-C4'-P energy: -43.273
tors. eta vs tors. theta energy: -88.598
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -971.894287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.894287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.369200 (E_RNA)
where:
Base-Base interactions energy: -671.228
where: short stacking energy: -290.684
Base-Backbone interact. energy: -0.576
local terms energy: -301.564891
where:
bonds (distance) C4'-P energy: -55.179
bonds (distance) P-C4' energy: -64.136
flat angles C4'-P-C4' energy: -74.702
flat angles P-C4'-P energy: -40.923
tors. eta vs tors. theta energy: -66.625
Dist. restrs. and SS energy: 1.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -983.417484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.417484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.032560 (E_RNA)
where:
Base-Base interactions energy: -680.486
where: short stacking energy: -287.448
Base-Backbone interact. energy: -0.080
local terms energy: -303.466125
where:
bonds (distance) C4'-P energy: -55.273
bonds (distance) P-C4' energy: -60.107
flat angles C4'-P-C4' energy: -63.046
flat angles P-C4'-P energy: -48.287
tors. eta vs tors. theta energy: -76.753
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -896.765571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.765571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.239068 (E_RNA)
where:
Base-Base interactions energy: -613.251
where: short stacking energy: -259.645
Base-Backbone interact. energy: 1.372
local terms energy: -285.359355
where:
bonds (distance) C4'-P energy: -54.283
bonds (distance) P-C4' energy: -52.798
flat angles C4'-P-C4' energy: -67.148
flat angles P-C4'-P energy: -49.431
tors. eta vs tors. theta energy: -61.700
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -822.221134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.221134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.529768 (E_RNA)
where:
Base-Base interactions energy: -541.401
where: short stacking energy: -231.818
Base-Backbone interact. energy: -1.387
local terms energy: -279.741669
where:
bonds (distance) C4'-P energy: -54.406
bonds (distance) P-C4' energy: -62.944
flat angles C4'-P-C4' energy: -55.778
flat angles P-C4'-P energy: -44.054
tors. eta vs tors. theta energy: -62.560
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -772.076006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.076006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.144525 (E_RNA)
where:
Base-Base interactions energy: -529.126
where: short stacking energy: -241.072
Base-Backbone interact. energy: -0.223
local terms energy: -251.129406
where:
bonds (distance) C4'-P energy: -50.162
bonds (distance) P-C4' energy: -51.502
flat angles C4'-P-C4' energy: -68.323
flat angles P-C4'-P energy: -32.788
tors. eta vs tors. theta energy: -48.354
Dist. restrs. and SS energy: 8.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -754.613499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.613499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.870111 (E_RNA)
where:
Base-Base interactions energy: -513.848
where: short stacking energy: -225.643
Base-Backbone interact. energy: -0.842
local terms energy: -243.446514
where:
bonds (distance) C4'-P energy: -54.001
bonds (distance) P-C4' energy: -54.599
flat angles C4'-P-C4' energy: -57.425
flat angles P-C4'-P energy: -31.073
tors. eta vs tors. theta energy: -46.349
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.267 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -1276.382967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.382967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.641459 (E_RNA)
where:
Base-Base interactions energy: -927.826
where: short stacking energy: -362.286
Base-Backbone interact. energy: -1.004
local terms energy: -347.810837
where:
bonds (distance) C4'-P energy: -64.410
bonds (distance) P-C4' energy: -58.322
flat angles C4'-P-C4' energy: -76.528
flat angles P-C4'-P energy: -52.900
tors. eta vs tors. theta energy: -95.651
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -1242.070516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.070516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.423619 (E_RNA)
where:
Base-Base interactions energy: -887.642
where: short stacking energy: -358.198
Base-Backbone interact. energy: -1.343
local terms energy: -353.438922
where:
bonds (distance) C4'-P energy: -61.578
bonds (distance) P-C4' energy: -70.067
flat angles C4'-P-C4' energy: -72.022
flat angles P-C4'-P energy: -50.781
tors. eta vs tors. theta energy: -98.992
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -1154.531826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.531826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.074969 (E_RNA)
where:
Base-Base interactions energy: -812.952
where: short stacking energy: -334.604
Base-Backbone interact. energy: 0.511
local terms energy: -342.633251
where:
bonds (distance) C4'-P energy: -59.383
bonds (distance) P-C4' energy: -63.682
flat angles C4'-P-C4' energy: -72.391
flat angles P-C4'-P energy: -54.869
tors. eta vs tors. theta energy: -92.308
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -1105.460158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.460158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.848719 (E_RNA)
where:
Base-Base interactions energy: -763.741
where: short stacking energy: -297.386
Base-Backbone interact. energy: 1.837
local terms energy: -343.944251
where:
bonds (distance) C4'-P energy: -70.961
bonds (distance) P-C4' energy: -67.136
flat angles C4'-P-C4' energy: -69.985
flat angles P-C4'-P energy: -51.711
tors. eta vs tors. theta energy: -84.151
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -993.273132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.273132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.651333 (E_RNA)
where:
Base-Base interactions energy: -697.428
where: short stacking energy: -291.590
Base-Backbone interact. energy: -1.364
local terms energy: -294.859207
where:
bonds (distance) C4'-P energy: -55.539
bonds (distance) P-C4' energy: -54.268
flat angles C4'-P-C4' energy: -69.517
flat angles P-C4'-P energy: -41.781
tors. eta vs tors. theta energy: -73.754
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -950.854397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.854397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.208720 (E_RNA)
where:
Base-Base interactions energy: -652.798
where: short stacking energy: -290.317
Base-Backbone interact. energy: 1.109
local terms energy: -299.519337
where:
bonds (distance) C4'-P energy: -51.673
bonds (distance) P-C4' energy: -59.188
flat angles C4'-P-C4' energy: -68.117
flat angles P-C4'-P energy: -47.669
tors. eta vs tors. theta energy: -72.872
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -849.707077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.707077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.181574 (E_RNA)
where:
Base-Base interactions energy: -561.353
where: short stacking energy: -258.075
Base-Backbone interact. energy: -0.878
local terms energy: -287.949934
where:
bonds (distance) C4'-P energy: -54.503
bonds (distance) P-C4' energy: -67.974
flat angles C4'-P-C4' energy: -50.039
flat angles P-C4'-P energy: -45.341
tors. eta vs tors. theta energy: -70.093
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -823.384390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.384390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.172903 (E_RNA)
where:
Base-Base interactions energy: -550.829
where: short stacking energy: -251.994
Base-Backbone interact. energy: -1.226
local terms energy: -272.117671
where:
bonds (distance) C4'-P energy: -44.612
bonds (distance) P-C4' energy: -59.072
flat angles C4'-P-C4' energy: -62.399
flat angles P-C4'-P energy: -44.459
tors. eta vs tors. theta energy: -61.577
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -779.155986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.155986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.026312 (E_RNA)
where:
Base-Base interactions energy: -510.769
where: short stacking energy: -216.273
Base-Backbone interact. energy: 0.637
local terms energy: -270.249731
where:
bonds (distance) C4'-P energy: -50.035
bonds (distance) P-C4' energy: -58.656
flat angles C4'-P-C4' energy: -62.303
flat angles P-C4'-P energy: -46.837
tors. eta vs tors. theta energy: -52.418
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -774.322722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.322722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.903463 (E_RNA)
where:
Base-Base interactions energy: -529.371
where: short stacking energy: -232.451
Base-Backbone interact. energy: 0.212
local terms energy: -246.295402
where:
bonds (distance) C4'-P energy: -55.179
bonds (distance) P-C4' energy: -48.645
flat angles C4'-P-C4' energy: -55.362
flat angles P-C4'-P energy: -35.926
tors. eta vs tors. theta energy: -51.183
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -1267.980657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.980657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.184395 (E_RNA)
where:
Base-Base interactions energy: -913.799
where: short stacking energy: -357.990
Base-Backbone interact. energy: 2.923
local terms energy: -357.308470
where:
bonds (distance) C4'-P energy: -65.347
bonds (distance) P-C4' energy: -65.335
flat angles C4'-P-C4' energy: -78.683
flat angles P-C4'-P energy: -46.848
tors. eta vs tors. theta energy: -101.096
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -1225.636749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.636749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.577789 (E_RNA)
where:
Base-Base interactions energy: -867.540
where: short stacking energy: -361.207
Base-Backbone interact. energy: -2.686
local terms energy: -356.351262
where:
bonds (distance) C4'-P energy: -61.487
bonds (distance) P-C4' energy: -64.096
flat angles C4'-P-C4' energy: -77.416
flat angles P-C4'-P energy: -53.306
tors. eta vs tors. theta energy: -100.046
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -1161.222263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.222263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.430998 (E_RNA)
where:
Base-Base interactions energy: -827.149
where: short stacking energy: -326.745
Base-Backbone interact. energy: 1.930
local terms energy: -336.212233
where:
bonds (distance) C4'-P energy: -65.266
bonds (distance) P-C4' energy: -62.107
flat angles C4'-P-C4' energy: -69.454
flat angles P-C4'-P energy: -48.555
tors. eta vs tors. theta energy: -90.831
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -1100.974835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.974835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.066851 (E_RNA)
where:
Base-Base interactions energy: -761.395
where: short stacking energy: -310.925
Base-Backbone interact. energy: -1.390
local terms energy: -339.281867
where:
bonds (distance) C4'-P energy: -64.349
bonds (distance) P-C4' energy: -63.416
flat angles C4'-P-C4' energy: -63.563
flat angles P-C4'-P energy: -56.553
tors. eta vs tors. theta energy: -91.400
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -1029.431000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.431000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.789975 (E_RNA)
where:
Base-Base interactions energy: -695.742
where: short stacking energy: -288.935
Base-Backbone interact. energy: -1.316
local terms energy: -332.732726
where:
bonds (distance) C4'-P energy: -61.011
bonds (distance) P-C4' energy: -71.288
flat angles C4'-P-C4' energy: -76.043
flat angles P-C4'-P energy: -48.423
tors. eta vs tors. theta energy: -75.968
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -938.210110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.210110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.922391 (E_RNA)
where:
Base-Base interactions energy: -634.828
where: short stacking energy: -272.066
Base-Backbone interact. energy: -2.117
local terms energy: -301.976575
where:
bonds (distance) C4'-P energy: -50.711
bonds (distance) P-C4' energy: -59.386
flat angles C4'-P-C4' energy: -72.968
flat angles P-C4'-P energy: -50.817
tors. eta vs tors. theta energy: -68.095
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -868.514324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.514324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.393904 (E_RNA)
where:
Base-Base interactions energy: -570.165
where: short stacking energy: -248.047
Base-Backbone interact. energy: 0.510
local terms energy: -299.738973
where:
bonds (distance) C4'-P energy: -53.046
bonds (distance) P-C4' energy: -61.480
flat angles C4'-P-C4' energy: -69.903
flat angles P-C4'-P energy: -47.331
tors. eta vs tors. theta energy: -67.979
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -816.077118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.077118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.912215 (E_RNA)
where:
Base-Base interactions energy: -523.598
where: short stacking energy: -229.355
Base-Backbone interact. energy: -0.884
local terms energy: -293.467683
where:
bonds (distance) C4'-P energy: -62.373
bonds (distance) P-C4' energy: -64.268
flat angles C4'-P-C4' energy: -54.209
flat angles P-C4'-P energy: -51.649
tors. eta vs tors. theta energy: -60.968
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -792.838065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.838065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.839281 (E_RNA)
where:
Base-Base interactions energy: -543.433
where: short stacking energy: -239.645
Base-Backbone interact. energy: -0.665
local terms energy: -249.741946
where:
bonds (distance) C4'-P energy: -48.307
bonds (distance) P-C4' energy: -56.375
flat angles C4'-P-C4' energy: -49.544
flat angles P-C4'-P energy: -45.879
tors. eta vs tors. theta energy: -49.638
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -750.788302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.788302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.061451 (E_RNA)
where:
Base-Base interactions energy: -520.454
where: short stacking energy: -216.020
Base-Backbone interact. energy: -0.012
local terms energy: -230.673346
where:
bonds (distance) C4'-P energy: -49.287
bonds (distance) P-C4' energy: -55.107
flat angles C4'-P-C4' energy: -50.887
flat angles P-C4'-P energy: -27.856
tors. eta vs tors. theta energy: -47.536
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -1258.772357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.772357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.973633 (E_RNA)
where:
Base-Base interactions energy: -910.325
where: short stacking energy: -352.199
Base-Backbone interact. energy: -1.799
local terms energy: -350.405910
where:
bonds (distance) C4'-P energy: -62.555
bonds (distance) P-C4' energy: -70.575
flat angles C4'-P-C4' energy: -67.750
flat angles P-C4'-P energy: -53.024
tors. eta vs tors. theta energy: -96.502
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.556 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -1234.695181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.695181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.085613 (E_RNA)
where:
Base-Base interactions energy: -898.717
where: short stacking energy: -341.821
Base-Backbone interact. energy: 2.793
local terms energy: -339.162035
where:
bonds (distance) C4'-P energy: -65.659
bonds (distance) P-C4' energy: -63.464
flat angles C4'-P-C4' energy: -68.859
flat angles P-C4'-P energy: -50.746
tors. eta vs tors. theta energy: -90.435
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -1139.708375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.708375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.965647 (E_RNA)
where:
Base-Base interactions energy: -813.581
where: short stacking energy: -322.732
Base-Backbone interact. energy: 0.100
local terms energy: -326.484677
where:
bonds (distance) C4'-P energy: -58.036
bonds (distance) P-C4' energy: -64.651
flat angles C4'-P-C4' energy: -71.192
flat angles P-C4'-P energy: -44.485
tors. eta vs tors. theta energy: -88.122
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -1128.058071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.058071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.361975 (E_RNA)
where:
Base-Base interactions energy: -797.921
where: short stacking energy: -320.094
Base-Backbone interact. energy: -1.689
local terms energy: -328.752490
where:
bonds (distance) C4'-P energy: -53.353
bonds (distance) P-C4' energy: -56.013
flat angles C4'-P-C4' energy: -77.369
flat angles P-C4'-P energy: -49.239
tors. eta vs tors. theta energy: -92.778
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -1009.319666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.319666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.434419 (E_RNA)
where:
Base-Base interactions energy: -677.564
where: short stacking energy: -300.228
Base-Backbone interact. energy: -0.941
local terms energy: -331.929703
where:
bonds (distance) C4'-P energy: -65.659
bonds (distance) P-C4' energy: -56.169
flat angles C4'-P-C4' energy: -76.476
flat angles P-C4'-P energy: -51.659
tors. eta vs tors. theta energy: -81.968
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -1002.088154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.088154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.030755 (E_RNA)
where:
Base-Base interactions energy: -682.174
where: short stacking energy: -291.531
Base-Backbone interact. energy: 1.875
local terms energy: -323.601929
where:
bonds (distance) C4'-P energy: -70.524
bonds (distance) P-C4' energy: -62.274
flat angles C4'-P-C4' energy: -71.116
flat angles P-C4'-P energy: -30.608
tors. eta vs tors. theta energy: -89.081
Dist. restrs. and SS energy: 0.943 (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: 6
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -848.717022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.717022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.401572 (E_RNA)
where:
Base-Base interactions energy: -571.528
where: short stacking energy: -260.218
Base-Backbone interact. energy: -0.259
local terms energy: -277.614084
where:
bonds (distance) C4'-P energy: -50.168
bonds (distance) P-C4' energy: -62.664
flat angles C4'-P-C4' energy: -64.650
flat angles P-C4'-P energy: -40.914
tors. eta vs tors. theta energy: -59.218
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -786.406396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.406396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.389941 (E_RNA)
where:
Base-Base interactions energy: -522.395
where: short stacking energy: -225.332
Base-Backbone interact. energy: -1.113
local terms energy: -263.881403
where:
bonds (distance) C4'-P energy: -60.071
bonds (distance) P-C4' energy: -39.792
flat angles C4'-P-C4' energy: -67.541
flat angles P-C4'-P energy: -40.126
tors. eta vs tors. theta energy: -56.351
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -785.286669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.286669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.945487 (E_RNA)
where:
Base-Base interactions energy: -539.965
where: short stacking energy: -234.413
Base-Backbone interact. energy: -1.497
local terms energy: -244.483644
where:
bonds (distance) C4'-P energy: -50.858
bonds (distance) P-C4' energy: -53.880
flat angles C4'-P-C4' energy: -60.602
flat angles P-C4'-P energy: -23.188
tors. eta vs tors. theta energy: -55.955
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -756.857395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.857395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.493441 (E_RNA)
where:
Base-Base interactions energy: -492.759
where: short stacking energy: -215.711
Base-Backbone interact. energy: -0.420
local terms energy: -265.314337
where:
bonds (distance) C4'-P energy: -47.640
bonds (distance) P-C4' energy: -64.455
flat angles C4'-P-C4' energy: -56.865
flat angles P-C4'-P energy: -41.871
tors. eta vs tors. theta energy: -54.483
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: 1, replica: 4
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -1270.013594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.013594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.507919 (E_RNA)
where:
Base-Base interactions energy: -924.565
where: short stacking energy: -373.219
Base-Backbone interact. energy: 0.424
local terms energy: -346.367304
where:
bonds (distance) C4'-P energy: -64.474
bonds (distance) P-C4' energy: -68.284
flat angles C4'-P-C4' energy: -70.679
flat angles P-C4'-P energy: -44.075
tors. eta vs tors. theta energy: -98.856
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -1221.580735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.580735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.940039 (E_RNA)
where:
Base-Base interactions energy: -867.144
where: short stacking energy: -352.334
Base-Backbone interact. energy: 1.474
local terms energy: -356.270683
where:
bonds (distance) C4'-P energy: -57.612
bonds (distance) P-C4' energy: -72.007
flat angles C4'-P-C4' energy: -76.641
flat angles P-C4'-P energy: -53.676
tors. eta vs tors. theta energy: -96.335
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -1115.773325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.773325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.077888 (E_RNA)
where:
Base-Base interactions energy: -781.513
where: short stacking energy: -311.555
Base-Backbone interact. energy: -1.263
local terms energy: -333.302694
where:
bonds (distance) C4'-P energy: -66.624
bonds (distance) P-C4' energy: -69.498
flat angles C4'-P-C4' energy: -63.899
flat angles P-C4'-P energy: -49.414
tors. eta vs tors. theta energy: -83.868
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -1140.742470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.742470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.011157 (E_RNA)
where:
Base-Base interactions energy: -789.458
where: short stacking energy: -316.428
Base-Backbone interact. energy: -0.712
local terms energy: -352.221525
where:
bonds (distance) C4'-P energy: -53.482
bonds (distance) P-C4' energy: -73.050
flat angles C4'-P-C4' energy: -77.408
flat angles P-C4'-P energy: -56.964
tors. eta vs tors. theta energy: -91.318
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -1005.109199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.109199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.489600 (E_RNA)
where:
Base-Base interactions energy: -687.776
where: short stacking energy: -281.743
Base-Backbone interact. energy: 0.240
local terms energy: -317.952859
where:
bonds (distance) C4'-P energy: -56.310
bonds (distance) P-C4' energy: -67.558
flat angles C4'-P-C4' energy: -64.790
flat angles P-C4'-P energy: -48.987
tors. eta vs tors. theta energy: -80.308
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -960.418942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.418942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.733946 (E_RNA)
where:
Base-Base interactions energy: -650.237
where: short stacking energy: -282.261
Base-Backbone interact. energy: 0.059
local terms energy: -311.385907
where:
bonds (distance) C4'-P energy: -65.087
bonds (distance) P-C4' energy: -62.845
flat angles C4'-P-C4' energy: -72.252
flat angles P-C4'-P energy: -35.183
tors. eta vs tors. theta energy: -76.019
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -823.301453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.301453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.840571 (E_RNA)
where:
Base-Base interactions energy: -546.207
where: short stacking energy: -229.167
Base-Backbone interact. energy: 0.173
local terms energy: -277.806232
where:
bonds (distance) C4'-P energy: -62.516
bonds (distance) P-C4' energy: -57.521
flat angles C4'-P-C4' energy: -61.706
flat angles P-C4'-P energy: -40.805
tors. eta vs tors. theta energy: -55.259
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -805.330081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.330081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.050091 (E_RNA)
where:
Base-Base interactions energy: -531.483
where: short stacking energy: -232.757
Base-Backbone interact. energy: -1.076
local terms energy: -273.491451
where:
bonds (distance) C4'-P energy: -56.840
bonds (distance) P-C4' energy: -65.432
flat angles C4'-P-C4' energy: -59.634
flat angles P-C4'-P energy: -39.223
tors. eta vs tors. theta energy: -52.362
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -776.540106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.540106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.903095 (E_RNA)
where:
Base-Base interactions energy: -525.532
where: short stacking energy: -223.599
Base-Backbone interact. energy: 0.321
local terms energy: -251.718598
where:
bonds (distance) C4'-P energy: -62.973
bonds (distance) P-C4' energy: -59.188
flat angles C4'-P-C4' energy: -58.144
flat angles P-C4'-P energy: -30.285
tors. eta vs tors. theta energy: -41.129
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -782.777148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.777148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.858536 (E_RNA)
where:
Base-Base interactions energy: -548.921
where: short stacking energy: -237.509
Base-Backbone interact. energy: -0.445
local terms energy: -235.855640
where:
bonds (distance) C4'-P energy: -46.605
bonds (distance) P-C4' energy: -54.426
flat angles C4'-P-C4' energy: -63.017
flat angles P-C4'-P energy: -21.369
tors. eta vs tors. theta energy: -50.439
Dist. restrs. and SS energy: 1.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -1257.066087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.066087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.388898 (E_RNA)
where:
Base-Base interactions energy: -916.806
where: short stacking energy: -366.124
Base-Backbone interact. energy: 2.921
local terms energy: -343.523731
where:
bonds (distance) C4'-P energy: -64.907
bonds (distance) P-C4' energy: -58.738
flat angles C4'-P-C4' energy: -71.687
flat angles P-C4'-P energy: -49.578
tors. eta vs tors. theta energy: -98.614
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -1227.573441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.573441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.887733 (E_RNA)
where:
Base-Base interactions energy: -870.227
where: short stacking energy: -339.986
Base-Backbone interact. energy: 1.121
local terms energy: -358.781664
where:
bonds (distance) C4'-P energy: -60.050
bonds (distance) P-C4' energy: -75.915
flat angles C4'-P-C4' energy: -75.056
flat angles P-C4'-P energy: -49.949
tors. eta vs tors. theta energy: -97.811
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -1158.584977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.584977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.460267 (E_RNA)
where:
Base-Base interactions energy: -817.293
where: short stacking energy: -337.488
Base-Backbone interact. energy: -0.860
local terms energy: -341.342498
where:
bonds (distance) C4'-P energy: -66.830
bonds (distance) P-C4' energy: -72.126
flat angles C4'-P-C4' energy: -69.506
flat angles P-C4'-P energy: -42.493
tors. eta vs tors. theta energy: -90.387
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -1129.156251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.156251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.791588 (E_RNA)
where:
Base-Base interactions energy: -786.382
where: short stacking energy: -329.053
Base-Backbone interact. energy: -2.085
local terms energy: -341.324421
where:
bonds (distance) C4'-P energy: -63.702
bonds (distance) P-C4' energy: -54.685
flat angles C4'-P-C4' energy: -73.640
flat angles P-C4'-P energy: -53.729
tors. eta vs tors. theta energy: -95.569
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -1027.814227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.814227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.222777 (E_RNA)
where:
Base-Base interactions energy: -701.450
where: short stacking energy: -294.131
Base-Backbone interact. energy: -1.795
local terms energy: -324.978372
where:
bonds (distance) C4'-P energy: -55.589
bonds (distance) P-C4' energy: -59.595
flat angles C4'-P-C4' energy: -78.118
flat angles P-C4'-P energy: -49.436
tors. eta vs tors. theta energy: -82.240
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -963.068186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.068186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.896011 (E_RNA)
where:
Base-Base interactions energy: -671.237
where: short stacking energy: -275.416
Base-Backbone interact. energy: -0.674
local terms energy: -291.985264
where:
bonds (distance) C4'-P energy: -58.705
bonds (distance) P-C4' energy: -52.274
flat angles C4'-P-C4' energy: -63.683
flat angles P-C4'-P energy: -44.575
tors. eta vs tors. theta energy: -72.748
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: 7, replica: 6
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -886.893021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.893021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.460331 (E_RNA)
where:
Base-Base interactions energy: -600.222
where: short stacking energy: -277.597
Base-Backbone interact. energy: -1.322
local terms energy: -285.915658
where:
bonds (distance) C4'-P energy: -57.976
bonds (distance) P-C4' energy: -50.365
flat angles C4'-P-C4' energy: -64.706
flat angles P-C4'-P energy: -41.148
tors. eta vs tors. theta energy: -71.720
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -797.469330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.469330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.165761 (E_RNA)
where:
Base-Base interactions energy: -518.386
where: short stacking energy: -237.694
Base-Backbone interact. energy: -1.328
local terms energy: -278.451404
where:
bonds (distance) C4'-P energy: -52.108
bonds (distance) P-C4' energy: -57.764
flat angles C4'-P-C4' energy: -62.280
flat angles P-C4'-P energy: -50.390
tors. eta vs tors. theta energy: -55.910
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -772.141707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.141707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.759500 (E_RNA)
where:
Base-Base interactions energy: -508.586
where: short stacking energy: -219.023
Base-Backbone interact. energy: 1.627
local terms energy: -265.825784
where:
bonds (distance) C4'-P energy: -66.722
bonds (distance) P-C4' energy: -64.973
flat angles C4'-P-C4' energy: -50.967
flat angles P-C4'-P energy: -32.399
tors. eta vs tors. theta energy: -50.766
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -766.542537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.542537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.771060 (E_RNA)
where:
Base-Base interactions energy: -514.580
where: short stacking energy: -229.038
Base-Backbone interact. energy: -1.365
local terms energy: -251.826400
where:
bonds (distance) C4'-P energy: -57.274
bonds (distance) P-C4' energy: -48.917
flat angles C4'-P-C4' energy: -54.462
flat angles P-C4'-P energy: -36.387
tors. eta vs tors. theta energy: -54.785
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -1267.652927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.652927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.678208 (E_RNA)
where:
Base-Base interactions energy: -907.208
where: short stacking energy: -366.110
Base-Backbone interact. energy: -0.862
local terms energy: -359.607889
where:
bonds (distance) C4'-P energy: -68.094
bonds (distance) P-C4' energy: -69.434
flat angles C4'-P-C4' energy: -67.953
flat angles P-C4'-P energy: -54.987
tors. eta vs tors. theta energy: -99.140
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -1155.276509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.276509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.628409 (E_RNA)
where:
Base-Base interactions energy: -808.917
where: short stacking energy: -327.367
Base-Backbone interact. energy: -1.606
local terms energy: -345.104810
where:
bonds (distance) C4'-P energy: -53.429
bonds (distance) P-C4' energy: -75.071
flat angles C4'-P-C4' energy: -69.239
flat angles P-C4'-P energy: -53.605
tors. eta vs tors. theta energy: -93.762
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -1203.645015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.645015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.196345 (E_RNA)
where:
Base-Base interactions energy: -857.736
where: short stacking energy: -339.696
Base-Backbone interact. energy: -2.628
local terms energy: -343.883054
where:
bonds (distance) C4'-P energy: -63.619
bonds (distance) P-C4' energy: -67.352
flat angles C4'-P-C4' energy: -66.134
flat angles P-C4'-P energy: -57.548
tors. eta vs tors. theta energy: -89.230
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -1122.998383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.998383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.530521 (E_RNA)
where:
Base-Base interactions energy: -789.784
where: short stacking energy: -322.249
Base-Backbone interact. energy: -2.148
local terms energy: -331.599063
where:
bonds (distance) C4'-P energy: -53.735
bonds (distance) P-C4' energy: -67.046
flat angles C4'-P-C4' energy: -71.944
flat angles P-C4'-P energy: -53.595
tors. eta vs tors. theta energy: -85.280
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -1021.110552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.110552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.581985 (E_RNA)
where:
Base-Base interactions energy: -698.594
where: short stacking energy: -299.549
Base-Backbone interact. energy: -0.834
local terms energy: -322.154228
where:
bonds (distance) C4'-P energy: -53.152
bonds (distance) P-C4' energy: -64.405
flat angles C4'-P-C4' energy: -73.512
flat angles P-C4'-P energy: -49.910
tors. eta vs tors. theta energy: -81.175
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -971.144462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.144462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.442272 (E_RNA)
where:
Base-Base interactions energy: -673.713
where: short stacking energy: -287.986
Base-Backbone interact. energy: -1.621
local terms energy: -296.801992
where:
bonds (distance) C4'-P energy: -64.694
bonds (distance) P-C4' energy: -50.099
flat angles C4'-P-C4' energy: -67.275
flat angles P-C4'-P energy: -40.042
tors. eta vs tors. theta energy: -74.692
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -842.810935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.810935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.210306 (E_RNA)
where:
Base-Base interactions energy: -565.418
where: short stacking energy: -258.464
Base-Backbone interact. energy: 0.403
local terms energy: -278.195590
where:
bonds (distance) C4'-P energy: -48.602
bonds (distance) P-C4' energy: -60.335
flat angles C4'-P-C4' energy: -63.370
flat angles P-C4'-P energy: -39.592
tors. eta vs tors. theta energy: -66.297
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -809.387276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.387276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.123587 (E_RNA)
where:
Base-Base interactions energy: -533.613
where: short stacking energy: -228.617
Base-Backbone interact. energy: -0.185
local terms energy: -276.325344
where:
bonds (distance) C4'-P energy: -50.936
bonds (distance) P-C4' energy: -62.736
flat angles C4'-P-C4' energy: -61.375
flat angles P-C4'-P energy: -35.615
tors. eta vs tors. theta energy: -65.663
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -786.428489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.428489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.089922 (E_RNA)
where:
Base-Base interactions energy: -520.220
where: short stacking energy: -234.317
Base-Backbone interact. energy: 0.246
local terms energy: -267.115774
where:
bonds (distance) C4'-P energy: -52.229
bonds (distance) P-C4' energy: -65.097
flat angles C4'-P-C4' energy: -67.178
flat angles P-C4'-P energy: -34.093
tors. eta vs tors. theta energy: -48.519
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -757.393989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.393989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.458663 (E_RNA)
where:
Base-Base interactions energy: -495.246
where: short stacking energy: -214.768
Base-Backbone interact. energy: 0.981
local terms energy: -265.209926
where:
bonds (distance) C4'-P energy: -49.393
bonds (distance) P-C4' energy: -71.979
flat angles C4'-P-C4' energy: -48.066
flat angles P-C4'-P energy: -31.608
tors. eta vs tors. theta energy: -64.164
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -1278.332367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.332367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.667064 (E_RNA)
where:
Base-Base interactions energy: -926.781
where: short stacking energy: -371.675
Base-Backbone interact. energy: 4.792
local terms energy: -356.678508
where:
bonds (distance) C4'-P energy: -68.295
bonds (distance) P-C4' energy: -58.741
flat angles C4'-P-C4' energy: -75.531
flat angles P-C4'-P energy: -53.550
tors. eta vs tors. theta energy: -100.561
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -1169.115743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.115743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.033658 (E_RNA)
where:
Base-Base interactions energy: -810.851
where: short stacking energy: -315.455
Base-Backbone interact. energy: -2.123
local terms energy: -357.209955
where:
bonds (distance) C4'-P energy: -61.491
bonds (distance) P-C4' energy: -69.488
flat angles C4'-P-C4' energy: -75.675
flat angles P-C4'-P energy: -53.172
tors. eta vs tors. theta energy: -97.384
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -1197.484179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.484179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.113834 (E_RNA)
where:
Base-Base interactions energy: -859.537
where: short stacking energy: -338.368
Base-Backbone interact. energy: 0.123
local terms energy: -338.699604
where:
bonds (distance) C4'-P energy: -58.851
bonds (distance) P-C4' energy: -66.879
flat angles C4'-P-C4' energy: -70.569
flat angles P-C4'-P energy: -48.816
tors. eta vs tors. theta energy: -93.585
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -1111.007359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.007359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.402454 (E_RNA)
where:
Base-Base interactions energy: -774.086
where: short stacking energy: -296.242
Base-Backbone interact. energy: 0.324
local terms energy: -337.640430
where:
bonds (distance) C4'-P energy: -62.938
bonds (distance) P-C4' energy: -67.033
flat angles C4'-P-C4' energy: -68.654
flat angles P-C4'-P energy: -51.389
tors. eta vs tors. theta energy: -87.626
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: 5, replica: 9
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -1000.349599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.349599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.638812 (E_RNA)
where:
Base-Base interactions energy: -686.045
where: short stacking energy: -301.486
Base-Backbone interact. energy: -0.109
local terms energy: -314.686790
where:
bonds (distance) C4'-P energy: -60.325
bonds (distance) P-C4' energy: -60.791
flat angles C4'-P-C4' energy: -65.331
flat angles P-C4'-P energy: -53.268
tors. eta vs tors. theta energy: -74.971
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -959.580022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.580022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.900902 (E_RNA)
where:
Base-Base interactions energy: -677.773
where: short stacking energy: -275.306
Base-Backbone interact. energy: 0.515
local terms energy: -282.642643
where:
bonds (distance) C4'-P energy: -59.593
bonds (distance) P-C4' energy: -48.910
flat angles C4'-P-C4' energy: -69.415
flat angles P-C4'-P energy: -38.518
tors. eta vs tors. theta energy: -66.207
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -830.700353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.700353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.613912 (E_RNA)
where:
Base-Base interactions energy: -564.335
where: short stacking energy: -246.109
Base-Backbone interact. energy: -0.368
local terms energy: -266.911023
where:
bonds (distance) C4'-P energy: -53.162
bonds (distance) P-C4' energy: -59.860
flat angles C4'-P-C4' energy: -51.978
flat angles P-C4'-P energy: -40.685
tors. eta vs tors. theta energy: -61.226
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -834.866318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.866318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.312701 (E_RNA)
where:
Base-Base interactions energy: -561.497
where: short stacking energy: -243.966
Base-Backbone interact. energy: 1.293
local terms energy: -275.108731
where:
bonds (distance) C4'-P energy: -56.900
bonds (distance) P-C4' energy: -59.906
flat angles C4'-P-C4' energy: -60.852
flat angles P-C4'-P energy: -39.244
tors. eta vs tors. theta energy: -58.206
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -780.914043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.914043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.280222 (E_RNA)
where:
Base-Base interactions energy: -526.002
where: short stacking energy: -223.236
Base-Backbone interact. energy: -1.870
local terms energy: -254.407711
where:
bonds (distance) C4'-P energy: -47.982
bonds (distance) P-C4' energy: -46.634
flat angles C4'-P-C4' energy: -62.633
flat angles P-C4'-P energy: -42.761
tors. eta vs tors. theta energy: -54.397
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: 10, replica: 1
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -738.753209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.753209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.218885 (E_RNA)
where:
Base-Base interactions energy: -500.306
where: short stacking energy: -219.336
Base-Backbone interact. energy: 0.352
local terms energy: -240.264685
where:
bonds (distance) C4'-P energy: -44.926
bonds (distance) P-C4' energy: -52.779
flat angles C4'-P-C4' energy: -58.871
flat angles P-C4'-P energy: -41.869
tors. eta vs tors. theta energy: -41.819
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: 1, replica: 4
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -1267.184331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.184331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.363226 (E_RNA)
where:
Base-Base interactions energy: -903.029
where: short stacking energy: -375.837
Base-Backbone interact. energy: -0.737
local terms energy: -363.597194
where:
bonds (distance) C4'-P energy: -64.013
bonds (distance) P-C4' energy: -75.254
flat angles C4'-P-C4' energy: -74.160
flat angles P-C4'-P energy: -51.348
tors. eta vs tors. theta energy: -98.823
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -1241.596848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.596848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.099333 (E_RNA)
where:
Base-Base interactions energy: -887.817
where: short stacking energy: -361.013
Base-Backbone interact. energy: -1.213
local terms energy: -353.068766
where:
bonds (distance) C4'-P energy: -56.648
bonds (distance) P-C4' energy: -63.591
flat angles C4'-P-C4' energy: -81.799
flat angles P-C4'-P energy: -51.902
tors. eta vs tors. theta energy: -99.129
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -1163.018702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.018702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.671025 (E_RNA)
where:
Base-Base interactions energy: -808.064
where: short stacking energy: -322.233
Base-Backbone interact. energy: -2.023
local terms energy: -353.583717
where:
bonds (distance) C4'-P energy: -63.130
bonds (distance) P-C4' energy: -68.894
flat angles C4'-P-C4' energy: -76.288
flat angles P-C4'-P energy: -50.112
tors. eta vs tors. theta energy: -95.159
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -1109.192343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.192343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.087208 (E_RNA)
where:
Base-Base interactions energy: -807.979
where: short stacking energy: -318.254
Base-Backbone interact. energy: -0.468
local terms energy: -301.640259
where:
bonds (distance) C4'-P energy: -48.895
bonds (distance) P-C4' energy: -56.256
flat angles C4'-P-C4' energy: -62.454
flat angles P-C4'-P energy: -51.845
tors. eta vs tors. theta energy: -82.191
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -1017.375554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.375554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.175190 (E_RNA)
where:
Base-Base interactions energy: -689.516
where: short stacking energy: -304.751
Base-Backbone interact. energy: 1.014
local terms energy: -329.673614
where:
bonds (distance) C4'-P energy: -55.848
bonds (distance) P-C4' energy: -62.368
flat angles C4'-P-C4' energy: -72.133
flat angles P-C4'-P energy: -56.310
tors. eta vs tors. theta energy: -83.015
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -936.931550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.931550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.446706 (E_RNA)
where:
Base-Base interactions energy: -661.768
where: short stacking energy: -268.667
Base-Backbone interact. energy: -2.059
local terms energy: -273.619638
where:
bonds (distance) C4'-P energy: -54.010
bonds (distance) P-C4' energy: -54.552
flat angles C4'-P-C4' energy: -67.197
flat angles P-C4'-P energy: -28.632
tors. eta vs tors. theta energy: -69.228
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -845.935520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.935520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.478922 (E_RNA)
where:
Base-Base interactions energy: -558.922
where: short stacking energy: -231.410
Base-Backbone interact. energy: -0.461
local terms energy: -287.095747
where:
bonds (distance) C4'-P energy: -56.371
bonds (distance) P-C4' energy: -59.564
flat angles C4'-P-C4' energy: -70.992
flat angles P-C4'-P energy: -43.615
tors. eta vs tors. theta energy: -56.554
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -818.788025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.788025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.857896 (E_RNA)
where:
Base-Base interactions energy: -546.820
where: short stacking energy: -226.437
Base-Backbone interact. energy: 2.251
local terms energy: -275.289135
where:
bonds (distance) C4'-P energy: -65.503
bonds (distance) P-C4' energy: -49.648
flat angles C4'-P-C4' energy: -60.887
flat angles P-C4'-P energy: -37.838
tors. eta vs tors. theta energy: -61.414
Dist. restrs. and SS energy: 1.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -771.852095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.852095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.699336 (E_RNA)
where:
Base-Base interactions energy: -523.584
where: short stacking energy: -233.062
Base-Backbone interact. energy: -1.095
local terms energy: -248.020074
where:
bonds (distance) C4'-P energy: -33.459
bonds (distance) P-C4' energy: -62.471
flat angles C4'-P-C4' energy: -54.583
flat angles P-C4'-P energy: -40.176
tors. eta vs tors. theta energy: -57.331
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -770.689115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.689115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.147432 (E_RNA)
where:
Base-Base interactions energy: -531.930
where: short stacking energy: -236.439
Base-Backbone interact. energy: 0.417
local terms energy: -239.932142
where:
bonds (distance) C4'-P energy: -54.652
bonds (distance) P-C4' energy: -47.579
flat angles C4'-P-C4' energy: -50.395
flat angles P-C4'-P energy: -30.782
tors. eta vs tors. theta energy: -56.524
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -1261.669690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.669690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.220673 (E_RNA)
where:
Base-Base interactions energy: -923.200
where: short stacking energy: -373.685
Base-Backbone interact. energy: -1.513
local terms energy: -337.507853
where:
bonds (distance) C4'-P energy: -60.853
bonds (distance) P-C4' energy: -62.503
flat angles C4'-P-C4' energy: -68.412
flat angles P-C4'-P energy: -50.450
tors. eta vs tors. theta energy: -95.291
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -1250.043601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.043601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.340172 (E_RNA)
where:
Base-Base interactions energy: -885.868
where: short stacking energy: -355.274
Base-Backbone interact. energy: -0.842
local terms energy: -363.630319
where:
bonds (distance) C4'-P energy: -72.957
bonds (distance) P-C4' energy: -57.006
flat angles C4'-P-C4' energy: -77.162
flat angles P-C4'-P energy: -51.961
tors. eta vs tors. theta energy: -104.544
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -1145.627913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.627913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.769199 (E_RNA)
where:
Base-Base interactions energy: -819.432
where: short stacking energy: -328.858
Base-Backbone interact. energy: 0.621
local terms energy: -326.958071
where:
bonds (distance) C4'-P energy: -54.284
bonds (distance) P-C4' energy: -73.633
flat angles C4'-P-C4' energy: -66.385
flat angles P-C4'-P energy: -44.271
tors. eta vs tors. theta energy: -88.384
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -1121.884312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.884312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.245523 (E_RNA)
where:
Base-Base interactions energy: -810.173
where: short stacking energy: -320.400
Base-Backbone interact. energy: -1.549
local terms energy: -310.523700
where:
bonds (distance) C4'-P energy: -46.793
bonds (distance) P-C4' energy: -57.457
flat angles C4'-P-C4' energy: -69.074
flat angles P-C4'-P energy: -58.030
tors. eta vs tors. theta energy: -79.169
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -1022.102200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.102200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.489610 (E_RNA)
where:
Base-Base interactions energy: -717.585
where: short stacking energy: -313.729
Base-Backbone interact. energy: -0.808
local terms energy: -304.096193
where:
bonds (distance) C4'-P energy: -37.209
bonds (distance) P-C4' energy: -63.533
flat angles C4'-P-C4' energy: -70.697
flat angles P-C4'-P energy: -49.139
tors. eta vs tors. theta energy: -83.518
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -917.913400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.913400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.859423 (E_RNA)
where:
Base-Base interactions energy: -626.137
where: short stacking energy: -273.018
Base-Backbone interact. energy: 0.071
local terms energy: -292.792974
where:
bonds (distance) C4'-P energy: -54.274
bonds (distance) P-C4' energy: -55.002
flat angles C4'-P-C4' energy: -68.664
flat angles P-C4'-P energy: -46.074
tors. eta vs tors. theta energy: -68.779
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -850.082689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.082689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.618632 (E_RNA)
where:
Base-Base interactions energy: -569.413
where: short stacking energy: -261.532
Base-Backbone interact. energy: -1.076
local terms energy: -280.129578
where:
bonds (distance) C4'-P energy: -57.141
bonds (distance) P-C4' energy: -53.876
flat angles C4'-P-C4' energy: -67.339
flat angles P-C4'-P energy: -32.808
tors. eta vs tors. theta energy: -68.965
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -801.200276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.200276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.385275 (E_RNA)
where:
Base-Base interactions energy: -535.164
where: short stacking energy: -222.847
Base-Backbone interact. energy: 3.956
local terms energy: -270.177147
where:
bonds (distance) C4'-P energy: -57.971
bonds (distance) P-C4' energy: -62.279
flat angles C4'-P-C4' energy: -49.246
flat angles P-C4'-P energy: -45.308
tors. eta vs tors. theta energy: -55.373
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -796.067420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.067420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.158622 (E_RNA)
where:
Base-Base interactions energy: -523.737
where: short stacking energy: -229.990
Base-Backbone interact. energy: -1.233
local terms energy: -272.188981
where:
bonds (distance) C4'-P energy: -60.397
bonds (distance) P-C4' energy: -64.035
flat angles C4'-P-C4' energy: -54.809
flat angles P-C4'-P energy: -34.304
tors. eta vs tors. theta energy: -58.644
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -750.702859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.702859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.332736 (E_RNA)
where:
Base-Base interactions energy: -508.080
where: short stacking energy: -221.943
Base-Backbone interact. energy: -1.998
local terms energy: -241.255455
where:
bonds (distance) C4'-P energy: -53.563
bonds (distance) P-C4' energy: -61.741
flat angles C4'-P-C4' energy: -53.406
flat angles P-C4'-P energy: -24.293
tors. eta vs tors. theta energy: -48.253
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -1272.239875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.239875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.694402 (E_RNA)
where:
Base-Base interactions energy: -911.364
where: short stacking energy: -363.847
Base-Backbone interact. energy: -1.349
local terms energy: -359.981739
where:
bonds (distance) C4'-P energy: -68.227
bonds (distance) P-C4' energy: -67.299
flat angles C4'-P-C4' energy: -75.120
flat angles P-C4'-P energy: -56.210
tors. eta vs tors. theta energy: -93.126
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -1241.628144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.628144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.146865 (E_RNA)
where:
Base-Base interactions energy: -899.147
where: short stacking energy: -376.767
Base-Backbone interact. energy: -0.649
local terms energy: -343.279641
where:
bonds (distance) C4'-P energy: -63.819
bonds (distance) P-C4' energy: -55.515
flat angles C4'-P-C4' energy: -67.168
flat angles P-C4'-P energy: -55.494
tors. eta vs tors. theta energy: -101.284
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -1175.096002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.096002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.357138 (E_RNA)
where:
Base-Base interactions energy: -836.826
where: short stacking energy: -355.212
Base-Backbone interact. energy: -0.792
local terms energy: -337.739743
where:
bonds (distance) C4'-P energy: -59.895
bonds (distance) P-C4' energy: -52.706
flat angles C4'-P-C4' energy: -73.891
flat angles P-C4'-P energy: -51.243
tors. eta vs tors. theta energy: -100.004
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -1123.555358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.555358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.001355 (E_RNA)
where:
Base-Base interactions energy: -807.298
where: short stacking energy: -324.514
Base-Backbone interact. energy: -3.991
local terms energy: -312.711942
where:
bonds (distance) C4'-P energy: -59.070
bonds (distance) P-C4' energy: -58.317
flat angles C4'-P-C4' energy: -73.588
flat angles P-C4'-P energy: -41.882
tors. eta vs tors. theta energy: -79.856
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -1011.543874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.543874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.669363 (E_RNA)
where:
Base-Base interactions energy: -698.373
where: short stacking energy: -301.082
Base-Backbone interact. energy: 0.819
local terms energy: -314.116179
where:
bonds (distance) C4'-P energy: -49.483
bonds (distance) P-C4' energy: -67.174
flat angles C4'-P-C4' energy: -66.312
flat angles P-C4'-P energy: -47.904
tors. eta vs tors. theta energy: -83.242
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -958.884631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.884631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.011746 (E_RNA)
where:
Base-Base interactions energy: -648.438
where: short stacking energy: -270.324
Base-Backbone interact. energy: 2.098
local terms energy: -312.671751
where:
bonds (distance) C4'-P energy: -57.949
bonds (distance) P-C4' energy: -68.328
flat angles C4'-P-C4' energy: -65.383
flat angles P-C4'-P energy: -50.989
tors. eta vs tors. theta energy: -70.024
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -831.337397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.337397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.160100 (E_RNA)
where:
Base-Base interactions energy: -548.644
where: short stacking energy: -243.639
Base-Backbone interact. energy: -0.967
local terms energy: -282.548191
where:
bonds (distance) C4'-P energy: -64.840
bonds (distance) P-C4' energy: -59.474
flat angles C4'-P-C4' energy: -62.233
flat angles P-C4'-P energy: -33.972
tors. eta vs tors. theta energy: -62.030
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -794.830246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.830246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.152685 (E_RNA)
where:
Base-Base interactions energy: -549.899
where: short stacking energy: -245.505
Base-Backbone interact. energy: 1.364
local terms energy: -246.617573
where:
bonds (distance) C4'-P energy: -57.534
bonds (distance) P-C4' energy: -55.034
flat angles C4'-P-C4' energy: -48.847
flat angles P-C4'-P energy: -29.425
tors. eta vs tors. theta energy: -55.778
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -783.999352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.999352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.817673 (E_RNA)
where:
Base-Base interactions energy: -513.353
where: short stacking energy: -215.424
Base-Backbone interact. energy: -0.213
local terms energy: -271.251886
where:
bonds (distance) C4'-P energy: -59.190
bonds (distance) P-C4' energy: -54.125
flat angles C4'-P-C4' energy: -64.034
flat angles P-C4'-P energy: -45.646
tors. eta vs tors. theta energy: -48.256
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -746.257015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.257015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.797792 (E_RNA)
where:
Base-Base interactions energy: -513.720
where: short stacking energy: -212.313
Base-Backbone interact. energy: -1.900
local terms energy: -231.177902
where:
bonds (distance) C4'-P energy: -49.973
bonds (distance) P-C4' energy: -56.129
flat angles C4'-P-C4' energy: -54.608
flat angles P-C4'-P energy: -34.574
tors. eta vs tors. theta energy: -35.895
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -1272.619768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.619768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.893882 (E_RNA)
where:
Base-Base interactions energy: -897.083
where: short stacking energy: -357.022
Base-Backbone interact. energy: 2.992
local terms energy: -378.802880
where:
bonds (distance) C4'-P energy: -69.725
bonds (distance) P-C4' energy: -70.522
flat angles C4'-P-C4' energy: -78.585
flat angles P-C4'-P energy: -63.629
tors. eta vs tors. theta energy: -96.342
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -1242.909326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.909326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.778138 (E_RNA)
where:
Base-Base interactions energy: -883.041
where: short stacking energy: -354.975
Base-Backbone interact. energy: -1.379
local terms energy: -359.358929
where:
bonds (distance) C4'-P energy: -58.809
bonds (distance) P-C4' energy: -75.929
flat angles C4'-P-C4' energy: -70.183
flat angles P-C4'-P energy: -50.858
tors. eta vs tors. theta energy: -103.580
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -1178.943651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.943651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.719616 (E_RNA)
where:
Base-Base interactions energy: -824.196
where: short stacking energy: -345.070
Base-Backbone interact. energy: 0.852
local terms energy: -356.375241
where:
bonds (distance) C4'-P energy: -67.343
bonds (distance) P-C4' energy: -69.845
flat angles C4'-P-C4' energy: -64.749
flat angles P-C4'-P energy: -51.266
tors. eta vs tors. theta energy: -103.172
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -1115.081376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.081376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.693695 (E_RNA)
where:
Base-Base interactions energy: -775.583
where: short stacking energy: -303.334
Base-Backbone interact. energy: 3.447
local terms energy: -343.558185
where:
bonds (distance) C4'-P energy: -64.449
bonds (distance) P-C4' energy: -72.945
flat angles C4'-P-C4' energy: -69.993
flat angles P-C4'-P energy: -52.023
tors. eta vs tors. theta energy: -84.148
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -1002.830676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.830676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.495382 (E_RNA)
where:
Base-Base interactions energy: -663.270
where: short stacking energy: -285.243
Base-Backbone interact. energy: 0.152
local terms energy: -340.377164
where:
bonds (distance) C4'-P energy: -72.433
bonds (distance) P-C4' energy: -59.165
flat angles C4'-P-C4' energy: -77.045
flat angles P-C4'-P energy: -49.390
tors. eta vs tors. theta energy: -82.344
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -923.001029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.001029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.297175 (E_RNA)
where:
Base-Base interactions energy: -643.130
where: short stacking energy: -280.287
Base-Backbone interact. energy: -0.855
local terms energy: -279.311522
where:
bonds (distance) C4'-P energy: -53.329
bonds (distance) P-C4' energy: -63.434
flat angles C4'-P-C4' energy: -53.502
flat angles P-C4'-P energy: -41.128
tors. eta vs tors. theta energy: -67.918
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -797.203344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.203344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.782065 (E_RNA)
where:
Base-Base interactions energy: -546.993
where: short stacking energy: -242.458
Base-Backbone interact. energy: 0.286
local terms energy: -251.074784
where:
bonds (distance) C4'-P energy: -40.808
bonds (distance) P-C4' energy: -59.741
flat angles C4'-P-C4' energy: -64.022
flat angles P-C4'-P energy: -30.681
tors. eta vs tors. theta energy: -55.823
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -823.874921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.874921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.813713 (E_RNA)
where:
Base-Base interactions energy: -554.279
where: short stacking energy: -248.455
Base-Backbone interact. energy: 0.595
local terms energy: -271.129079
where:
bonds (distance) C4'-P energy: -42.226
bonds (distance) P-C4' energy: -63.976
flat angles C4'-P-C4' energy: -59.457
flat angles P-C4'-P energy: -35.154
tors. eta vs tors. theta energy: -70.316
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -762.961710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.961710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.985801 (E_RNA)
where:
Base-Base interactions energy: -517.666
where: short stacking energy: -226.901
Base-Backbone interact. energy: 1.026
local terms energy: -247.346241
where:
bonds (distance) C4'-P energy: -52.007
bonds (distance) P-C4' energy: -52.903
flat angles C4'-P-C4' energy: -59.645
flat angles P-C4'-P energy: -37.267
tors. eta vs tors. theta energy: -45.524
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -756.847324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.847324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.573123 (E_RNA)
where:
Base-Base interactions energy: -510.589
where: short stacking energy: -219.431
Base-Backbone interact. energy: -0.629
local terms energy: -246.834075
where:
bonds (distance) C4'-P energy: -38.717
bonds (distance) P-C4' energy: -57.916
flat angles C4'-P-C4' energy: -54.265
flat angles P-C4'-P energy: -38.276
tors. eta vs tors. theta energy: -57.660
Dist. restrs. and SS energy: 0.726 (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: 4
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -1258.230526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.230526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.630250 (E_RNA)
where:
Base-Base interactions energy: -905.980
where: short stacking energy: -366.061
Base-Backbone interact. energy: -0.883
local terms energy: -352.767656
where:
bonds (distance) C4'-P energy: -73.481
bonds (distance) P-C4' energy: -67.510
flat angles C4'-P-C4' energy: -71.002
flat angles P-C4'-P energy: -45.455
tors. eta vs tors. theta energy: -95.320
Dist. restrs. and SS energy: 1.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -1227.985836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.985836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.250710 (E_RNA)
where:
Base-Base interactions energy: -884.524
where: short stacking energy: -356.833
Base-Backbone interact. energy: -1.963
local terms energy: -341.763153
where:
bonds (distance) C4'-P energy: -53.744
bonds (distance) P-C4' energy: -71.229
flat angles C4'-P-C4' energy: -74.381
flat angles P-C4'-P energy: -43.823
tors. eta vs tors. theta energy: -98.586
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -1165.135326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.135326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.633637 (E_RNA)
where:
Base-Base interactions energy: -813.127
where: short stacking energy: -346.774
Base-Backbone interact. energy: -1.549
local terms energy: -350.957370
where:
bonds (distance) C4'-P energy: -56.517
bonds (distance) P-C4' energy: -63.964
flat angles C4'-P-C4' energy: -74.494
flat angles P-C4'-P energy: -51.490
tors. eta vs tors. theta energy: -104.493
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -1118.026721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.026721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.605929 (E_RNA)
where:
Base-Base interactions energy: -780.233
where: short stacking energy: -300.534
Base-Backbone interact. energy: -0.534
local terms energy: -337.839200
where:
bonds (distance) C4'-P energy: -69.868
bonds (distance) P-C4' energy: -65.054
flat angles C4'-P-C4' energy: -69.154
flat angles P-C4'-P energy: -47.538
tors. eta vs tors. theta energy: -86.225
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -1055.577788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.577788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.803379 (E_RNA)
where:
Base-Base interactions energy: -727.002
where: short stacking energy: -300.882
Base-Backbone interact. energy: 1.387
local terms energy: -330.188068
where:
bonds (distance) C4'-P energy: -58.668
bonds (distance) P-C4' energy: -59.869
flat angles C4'-P-C4' energy: -76.100
flat angles P-C4'-P energy: -53.151
tors. eta vs tors. theta energy: -82.399
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -923.763548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.763548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.405514 (E_RNA)
where:
Base-Base interactions energy: -624.760
where: short stacking energy: -288.192
Base-Backbone interact. energy: -1.932
local terms energy: -297.712836
where:
bonds (distance) C4'-P energy: -59.526
bonds (distance) P-C4' energy: -53.849
flat angles C4'-P-C4' energy: -72.753
flat angles P-C4'-P energy: -42.306
tors. eta vs tors. theta energy: -69.279
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -818.368730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.368730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.894606 (E_RNA)
where:
Base-Base interactions energy: -545.771
where: short stacking energy: -248.988
Base-Backbone interact. energy: -0.600
local terms energy: -272.523775
where:
bonds (distance) C4'-P energy: -56.526
bonds (distance) P-C4' energy: -52.030
flat angles C4'-P-C4' energy: -65.219
flat angles P-C4'-P energy: -39.426
tors. eta vs tors. theta energy: -59.322
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: 8, replica: 7
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -825.887727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.887727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.340267 (E_RNA)
where:
Base-Base interactions energy: -560.773
where: short stacking energy: -257.081
Base-Backbone interact. energy: 0.376
local terms energy: -265.943533
where:
bonds (distance) C4'-P energy: -53.324
bonds (distance) P-C4' energy: -57.810
flat angles C4'-P-C4' energy: -59.079
flat angles P-C4'-P energy: -36.217
tors. eta vs tors. theta energy: -59.514
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -789.959149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.959149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.734498 (E_RNA)
where:
Base-Base interactions energy: -522.155
where: short stacking energy: -223.439
Base-Backbone interact. energy: -2.327
local terms energy: -266.252008
where:
bonds (distance) C4'-P energy: -53.259
bonds (distance) P-C4' energy: -59.925
flat angles C4'-P-C4' energy: -58.911
flat angles P-C4'-P energy: -35.560
tors. eta vs tors. theta energy: -58.597
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -757.884148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.884148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.228196 (E_RNA)
where:
Base-Base interactions energy: -521.362
where: short stacking energy: -219.509
Base-Backbone interact. energy: -1.591
local terms energy: -235.275268
where:
bonds (distance) C4'-P energy: -59.019
bonds (distance) P-C4' energy: -47.573
flat angles C4'-P-C4' energy: -47.554
flat angles P-C4'-P energy: -39.833
tors. eta vs tors. theta energy: -41.296
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -1263.146222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.146222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.815910 (E_RNA)
where:
Base-Base interactions energy: -881.608
where: short stacking energy: -361.995
Base-Backbone interact. energy: 0.159
local terms energy: -382.366780
where:
bonds (distance) C4'-P energy: -76.892
bonds (distance) P-C4' energy: -70.714
flat angles C4'-P-C4' energy: -71.450
flat angles P-C4'-P energy: -56.365
tors. eta vs tors. theta energy: -106.946
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -1222.875240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.875240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.801663 (E_RNA)
where:
Base-Base interactions energy: -867.426
where: short stacking energy: -336.896
Base-Backbone interact. energy: 0.165
local terms energy: -356.540872
where:
bonds (distance) C4'-P energy: -69.339
bonds (distance) P-C4' energy: -65.903
flat angles C4'-P-C4' energy: -76.341
flat angles P-C4'-P energy: -54.086
tors. eta vs tors. theta energy: -90.872
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -1120.154713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.154713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.032456 (E_RNA)
where:
Base-Base interactions energy: -785.105
where: short stacking energy: -313.692
Base-Backbone interact. energy: 0.020
local terms energy: -335.947647
where:
bonds (distance) C4'-P energy: -64.782
bonds (distance) P-C4' energy: -60.026
flat angles C4'-P-C4' energy: -69.582
flat angles P-C4'-P energy: -54.623
tors. eta vs tors. theta energy: -86.935
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -1141.694254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.694254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.231463 (E_RNA)
where:
Base-Base interactions energy: -804.189
where: short stacking energy: -329.012
Base-Backbone interact. energy: -0.699
local terms energy: -337.343588
where:
bonds (distance) C4'-P energy: -55.248
bonds (distance) P-C4' energy: -66.949
flat angles C4'-P-C4' energy: -65.359
flat angles P-C4'-P energy: -48.869
tors. eta vs tors. theta energy: -100.918
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -1031.751898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.751898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.383020 (E_RNA)
where:
Base-Base interactions energy: -725.282
where: short stacking energy: -293.189
Base-Backbone interact. energy: -1.350
local terms energy: -306.650483
where:
bonds (distance) C4'-P energy: -69.953
bonds (distance) P-C4' energy: -63.478
flat angles C4'-P-C4' energy: -59.920
flat angles P-C4'-P energy: -47.721
tors. eta vs tors. theta energy: -65.579
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -955.477234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.477234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.898811 (E_RNA)
where:
Base-Base interactions energy: -668.473
where: short stacking energy: -295.529
Base-Backbone interact. energy: 0.220
local terms energy: -287.645625
where:
bonds (distance) C4'-P energy: -54.183
bonds (distance) P-C4' energy: -48.148
flat angles C4'-P-C4' energy: -61.745
flat angles P-C4'-P energy: -44.553
tors. eta vs tors. theta energy: -79.016
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -838.762480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.762480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.092648 (E_RNA)
where:
Base-Base interactions energy: -559.780
where: short stacking energy: -235.467
Base-Backbone interact. energy: -0.343
local terms energy: -278.969158
where:
bonds (distance) C4'-P energy: -56.445
bonds (distance) P-C4' energy: -55.519
flat angles C4'-P-C4' energy: -67.918
flat angles P-C4'-P energy: -44.760
tors. eta vs tors. theta energy: -54.327
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -791.295261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.295261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.220225 (E_RNA)
where:
Base-Base interactions energy: -527.947
where: short stacking energy: -232.558
Base-Backbone interact. energy: 0.273
local terms energy: -264.546660
where:
bonds (distance) C4'-P energy: -61.588
bonds (distance) P-C4' energy: -55.205
flat angles C4'-P-C4' energy: -61.124
flat angles P-C4'-P energy: -31.921
tors. eta vs tors. theta energy: -54.708
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -777.655194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.655194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.189207 (E_RNA)
where:
Base-Base interactions energy: -544.320
where: short stacking energy: -224.534
Base-Backbone interact. energy: -1.118
local terms energy: -232.751304
where:
bonds (distance) C4'-P energy: -37.120
bonds (distance) P-C4' energy: -42.582
flat angles C4'-P-C4' energy: -69.193
flat angles P-C4'-P energy: -40.974
tors. eta vs tors. theta energy: -42.882
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -767.660311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.660311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.171061 (E_RNA)
where:
Base-Base interactions energy: -502.747
where: short stacking energy: -215.406
Base-Backbone interact. energy: 2.300
local terms energy: -268.723770
where:
bonds (distance) C4'-P energy: -46.348
bonds (distance) P-C4' energy: -58.916
flat angles C4'-P-C4' energy: -65.677
flat angles P-C4'-P energy: -39.759
tors. eta vs tors. theta energy: -58.025
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: 1, replica: 10
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -1254.853030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.853030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.399313 (E_RNA)
where:
Base-Base interactions energy: -889.591
where: short stacking energy: -364.417
Base-Backbone interact. energy: -2.201
local terms energy: -363.607775
where:
bonds (distance) C4'-P energy: -61.949
bonds (distance) P-C4' energy: -73.033
flat angles C4'-P-C4' energy: -76.618
flat angles P-C4'-P energy: -52.682
tors. eta vs tors. theta energy: -99.325
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -1222.625442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.625442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.361378 (E_RNA)
where:
Base-Base interactions energy: -884.059
where: short stacking energy: -345.541
Base-Backbone interact. energy: -2.744
local terms energy: -336.558435
where:
bonds (distance) C4'-P energy: -57.161
bonds (distance) P-C4' energy: -66.243
flat angles C4'-P-C4' energy: -80.160
flat angles P-C4'-P energy: -42.654
tors. eta vs tors. theta energy: -90.339
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -1136.558570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.558570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.892356 (E_RNA)
where:
Base-Base interactions energy: -810.649
where: short stacking energy: -328.961
Base-Backbone interact. energy: -1.071
local terms energy: -325.172708
where:
bonds (distance) C4'-P energy: -49.307
bonds (distance) P-C4' energy: -65.804
flat angles C4'-P-C4' energy: -69.420
flat angles P-C4'-P energy: -54.535
tors. eta vs tors. theta energy: -86.106
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -1155.842417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.842417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.887811 (E_RNA)
where:
Base-Base interactions energy: -817.669
where: short stacking energy: -326.306
Base-Backbone interact. energy: -0.569
local terms energy: -339.201827
where:
bonds (distance) C4'-P energy: -57.554
bonds (distance) P-C4' energy: -72.613
flat angles C4'-P-C4' energy: -72.223
flat angles P-C4'-P energy: -49.025
tors. eta vs tors. theta energy: -87.788
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -1011.334166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.334166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.886968 (E_RNA)
where:
Base-Base interactions energy: -689.339
where: short stacking energy: -296.578
Base-Backbone interact. energy: -0.136
local terms energy: -325.458019
where:
bonds (distance) C4'-P energy: -57.162
bonds (distance) P-C4' energy: -65.420
flat angles C4'-P-C4' energy: -65.925
flat angles P-C4'-P energy: -54.587
tors. eta vs tors. theta energy: -82.365
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.046 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -918.978540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.978540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.951047 (E_RNA)
where:
Base-Base interactions energy: -601.262
where: short stacking energy: -260.393
Base-Backbone interact. energy: -0.565
local terms energy: -318.124002
where:
bonds (distance) C4'-P energy: -60.949
bonds (distance) P-C4' energy: -61.301
flat angles C4'-P-C4' energy: -73.745
flat angles P-C4'-P energy: -46.548
tors. eta vs tors. theta energy: -75.582
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: 7
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -862.856924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.856924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.798635 (E_RNA)
where:
Base-Base interactions energy: -567.654
where: short stacking energy: -252.937
Base-Backbone interact. energy: -0.068
local terms energy: -296.076996
where:
bonds (distance) C4'-P energy: -54.185
bonds (distance) P-C4' energy: -64.423
flat angles C4'-P-C4' energy: -72.606
flat angles P-C4'-P energy: -45.082
tors. eta vs tors. theta energy: -59.780
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -796.890874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.890874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.781989 (E_RNA)
where:
Base-Base interactions energy: -535.647
where: short stacking energy: -236.527
Base-Backbone interact. energy: 0.257
local terms energy: -262.392350
where:
bonds (distance) C4'-P energy: -49.682
bonds (distance) P-C4' energy: -54.944
flat angles C4'-P-C4' energy: -57.741
flat angles P-C4'-P energy: -38.775
tors. eta vs tors. theta energy: -61.250
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -766.134716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.134716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.240339 (E_RNA)
where:
Base-Base interactions energy: -513.353
where: short stacking energy: -212.038
Base-Backbone interact. energy: 0.588
local terms energy: -254.474698
where:
bonds (distance) C4'-P energy: -46.939
bonds (distance) P-C4' energy: -65.919
flat angles C4'-P-C4' energy: -53.134
flat angles P-C4'-P energy: -33.917
tors. eta vs tors. theta energy: -54.566
Dist. restrs. and SS energy: 1.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -786.862483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.862483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.983303 (E_RNA)
where:
Base-Base interactions energy: -541.380
where: short stacking energy: -232.075
Base-Backbone interact. energy: 1.060
local terms energy: -247.663569
where:
bonds (distance) C4'-P energy: -52.017
bonds (distance) P-C4' energy: -51.702
flat angles C4'-P-C4' energy: -46.339
flat angles P-C4'-P energy: -34.333
tors. eta vs tors. theta energy: -63.272
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -1249.066958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.066958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.293475 (E_RNA)
where:
Base-Base interactions energy: -884.938
where: short stacking energy: -350.042
Base-Backbone interact. energy: -0.142
local terms energy: -364.213529
where:
bonds (distance) C4'-P energy: -58.022
bonds (distance) P-C4' energy: -74.148
flat angles C4'-P-C4' energy: -81.980
flat angles P-C4'-P energy: -49.743
tors. eta vs tors. theta energy: -100.321
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -1229.367622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.367622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.097473 (E_RNA)
where:
Base-Base interactions energy: -875.321
where: short stacking energy: -366.854
Base-Backbone interact. energy: -2.176
local terms energy: -352.599921
where:
bonds (distance) C4'-P energy: -62.080
bonds (distance) P-C4' energy: -67.879
flat angles C4'-P-C4' energy: -66.876
flat angles P-C4'-P energy: -58.413
tors. eta vs tors. theta energy: -97.352
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -1141.041667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.041667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.564598 (E_RNA)
where:
Base-Base interactions energy: -804.524
where: short stacking energy: -325.263
Base-Backbone interact. energy: -0.613
local terms energy: -336.427501
where:
bonds (distance) C4'-P energy: -63.711
bonds (distance) P-C4' energy: -61.931
flat angles C4'-P-C4' energy: -66.915
flat angles P-C4'-P energy: -57.684
tors. eta vs tors. theta energy: -86.186
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -1102.610220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.610220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.128932 (E_RNA)
where:
Base-Base interactions energy: -779.376
where: short stacking energy: -311.067
Base-Backbone interact. energy: -2.063
local terms energy: -321.690446
where:
bonds (distance) C4'-P energy: -71.377
bonds (distance) P-C4' energy: -51.460
flat angles C4'-P-C4' energy: -65.236
flat angles P-C4'-P energy: -51.063
tors. eta vs tors. theta energy: -82.555
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -998.102326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.102326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.972934 (E_RNA)
where:
Base-Base interactions energy: -674.994
where: short stacking energy: -288.182
Base-Backbone interact. energy: -0.337
local terms energy: -323.641158
where:
bonds (distance) C4'-P energy: -59.274
bonds (distance) P-C4' energy: -67.149
flat angles C4'-P-C4' energy: -71.153
flat angles P-C4'-P energy: -47.467
tors. eta vs tors. theta energy: -78.597
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -950.309116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.309116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.487332 (E_RNA)
where:
Base-Base interactions energy: -656.760
where: short stacking energy: -275.517
Base-Backbone interact. energy: -2.375
local terms energy: -295.352466
where:
bonds (distance) C4'-P energy: -50.476
bonds (distance) P-C4' energy: -66.641
flat angles C4'-P-C4' energy: -67.393
flat angles P-C4'-P energy: -46.348
tors. eta vs tors. theta energy: -64.494
Dist. restrs. and SS energy: 4.178 (S_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: 386
Temperature: 1.200000
Total energy: -856.713322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.713322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.139649 (E_RNA)
where:
Base-Base interactions energy: -563.295
where: short stacking energy: -229.909
Base-Backbone interact. energy: 1.405
local terms energy: -295.249388
where:
bonds (distance) C4'-P energy: -64.775
bonds (distance) P-C4' energy: -56.854
flat angles C4'-P-C4' energy: -68.194
flat angles P-C4'-P energy: -42.437
tors. eta vs tors. theta energy: -62.989
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -813.257214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.257214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.715640 (E_RNA)
where:
Base-Base interactions energy: -538.067
where: short stacking energy: -242.186
Base-Backbone interact. energy: -0.330
local terms energy: -275.318850
where:
bonds (distance) C4'-P energy: -49.003
bonds (distance) P-C4' energy: -57.737
flat angles C4'-P-C4' energy: -62.846
flat angles P-C4'-P energy: -40.741
tors. eta vs tors. theta energy: -64.992
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -795.637467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.637467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.155623 (E_RNA)
where:
Base-Base interactions energy: -532.721
where: short stacking energy: -235.342
Base-Backbone interact. energy: -0.448
local terms energy: -262.986693
where:
bonds (distance) C4'-P energy: -51.853
bonds (distance) P-C4' energy: -60.773
flat angles C4'-P-C4' energy: -59.028
flat angles P-C4'-P energy: -31.817
tors. eta vs tors. theta energy: -59.515
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -792.985474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.985474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.681556 (E_RNA)
where:
Base-Base interactions energy: -549.672
where: short stacking energy: -248.261
Base-Backbone interact. energy: 3.601
local terms energy: -247.610263
where:
bonds (distance) C4'-P energy: -46.503
bonds (distance) P-C4' energy: -45.073
flat angles C4'-P-C4' energy: -63.654
flat angles P-C4'-P energy: -38.365
tors. eta vs tors. theta energy: -54.015
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -1264.467987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.467987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.958530 (E_RNA)
where:
Base-Base interactions energy: -895.404
where: short stacking energy: -355.137
Base-Backbone interact. energy: -1.661
local terms energy: -367.893871
where:
bonds (distance) C4'-P energy: -74.194
bonds (distance) P-C4' energy: -70.920
flat angles C4'-P-C4' energy: -78.888
flat angles P-C4'-P energy: -51.176
tors. eta vs tors. theta energy: -92.716
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -1229.642196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.642196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.507513 (E_RNA)
where:
Base-Base interactions energy: -872.672
where: short stacking energy: -349.941
Base-Backbone interact. energy: -1.053
local terms energy: -356.781960
where:
bonds (distance) C4'-P energy: -62.915
bonds (distance) P-C4' energy: -73.402
flat angles C4'-P-C4' energy: -70.138
flat angles P-C4'-P energy: -53.398
tors. eta vs tors. theta energy: -96.929
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -1137.917193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.917193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.201677 (E_RNA)
where:
Base-Base interactions energy: -807.418
where: short stacking energy: -327.726
Base-Backbone interact. energy: 0.300
local terms energy: -331.084218
where:
bonds (distance) C4'-P energy: -60.527
bonds (distance) P-C4' energy: -58.844
flat angles C4'-P-C4' energy: -67.988
flat angles P-C4'-P energy: -52.831
tors. eta vs tors. theta energy: -90.894
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -1088.524855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.524855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.551117 (E_RNA)
where:
Base-Base interactions energy: -784.228
where: short stacking energy: -321.691
Base-Backbone interact. energy: -2.545
local terms energy: -301.778511
where:
bonds (distance) C4'-P energy: -51.403
bonds (distance) P-C4' energy: -61.502
flat angles C4'-P-C4' energy: -61.105
flat angles P-C4'-P energy: -45.511
tors. eta vs tors. theta energy: -82.259
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -991.135588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.135588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.576594 (E_RNA)
where:
Base-Base interactions energy: -671.176
where: short stacking energy: -286.467
Base-Backbone interact. energy: -1.225
local terms energy: -319.175077
where:
bonds (distance) C4'-P energy: -63.187
bonds (distance) P-C4' energy: -61.060
flat angles C4'-P-C4' energy: -68.837
flat angles P-C4'-P energy: -50.339
tors. eta vs tors. theta energy: -75.752
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -962.347098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.347098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.493083 (E_RNA)
where:
Base-Base interactions energy: -650.131
where: short stacking energy: -276.581
Base-Backbone interact. energy: 1.280
local terms energy: -313.642121
where:
bonds (distance) C4'-P energy: -60.373
bonds (distance) P-C4' energy: -67.184
flat angles C4'-P-C4' energy: -68.163
flat angles P-C4'-P energy: -38.487
tors. eta vs tors. theta energy: -79.436
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -838.417697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.417697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.092474 (E_RNA)
where:
Base-Base interactions energy: -549.194
where: short stacking energy: -237.293
Base-Backbone interact. energy: -0.809
local terms energy: -289.681071
where:
bonds (distance) C4'-P energy: -57.145
bonds (distance) P-C4' energy: -66.841
flat angles C4'-P-C4' energy: -62.839
flat angles P-C4'-P energy: -43.395
tors. eta vs tors. theta energy: -59.461
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -815.015642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.015642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.609174 (E_RNA)
where:
Base-Base interactions energy: -550.728
where: short stacking energy: -244.281
Base-Backbone interact. energy: -0.257
local terms energy: -266.625118
where:
bonds (distance) C4'-P energy: -50.499
bonds (distance) P-C4' energy: -58.061
flat angles C4'-P-C4' energy: -52.505
flat angles P-C4'-P energy: -47.850
tors. eta vs tors. theta energy: -57.710
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: 6
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -786.529731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.529731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.152472 (E_RNA)
where:
Base-Base interactions energy: -541.092
where: short stacking energy: -229.083
Base-Backbone interact. energy: 2.069
local terms energy: -248.130112
where:
bonds (distance) C4'-P energy: -45.975
bonds (distance) P-C4' energy: -61.984
flat angles C4'-P-C4' energy: -45.539
flat angles P-C4'-P energy: -35.222
tors. eta vs tors. theta energy: -59.410
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -772.694135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.694135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.430240 (E_RNA)
where:
Base-Base interactions energy: -544.412
where: short stacking energy: -221.454
Base-Backbone interact. energy: -1.791
local terms energy: -227.226573
where:
bonds (distance) C4'-P energy: -48.874
bonds (distance) P-C4' energy: -45.519
flat angles C4'-P-C4' energy: -40.944
flat angles P-C4'-P energy: -43.601
tors. eta vs tors. theta energy: -48.289
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -1277.575320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.575320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.921657 (E_RNA)
where:
Base-Base interactions energy: -906.672
where: short stacking energy: -352.967
Base-Backbone interact. energy: -0.099
local terms energy: -371.150582
where:
bonds (distance) C4'-P energy: -69.416
bonds (distance) P-C4' energy: -72.258
flat angles C4'-P-C4' energy: -68.745
flat angles P-C4'-P energy: -60.461
tors. eta vs tors. theta energy: -100.270
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -1231.228839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.228839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.124359 (E_RNA)
where:
Base-Base interactions energy: -886.938
where: short stacking energy: -348.485
Base-Backbone interact. energy: -1.435
local terms energy: -343.752165
where:
bonds (distance) C4'-P energy: -65.619
bonds (distance) P-C4' energy: -55.047
flat angles C4'-P-C4' energy: -71.664
flat angles P-C4'-P energy: -54.934
tors. eta vs tors. theta energy: -96.488
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -1132.898568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.898568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.402282 (E_RNA)
where:
Base-Base interactions energy: -774.820
where: short stacking energy: -346.221
Base-Backbone interact. energy: -1.043
local terms energy: -357.539311
where:
bonds (distance) C4'-P energy: -61.795
bonds (distance) P-C4' energy: -65.527
flat angles C4'-P-C4' energy: -76.563
flat angles P-C4'-P energy: -55.062
tors. eta vs tors. theta energy: -98.593
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -1102.234279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.234279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.688089 (E_RNA)
where:
Base-Base interactions energy: -773.305
where: short stacking energy: -310.386
Base-Backbone interact. energy: 1.785
local terms energy: -331.167801
where:
bonds (distance) C4'-P energy: -66.127
bonds (distance) P-C4' energy: -64.100
flat angles C4'-P-C4' energy: -69.597
flat angles P-C4'-P energy: -42.364
tors. eta vs tors. theta energy: -88.981
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -949.526576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.526576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.780698 (E_RNA)
where:
Base-Base interactions energy: -630.291
where: short stacking energy: -289.389
Base-Backbone interact. energy: -1.167
local terms energy: -318.322816
where:
bonds (distance) C4'-P energy: -55.812
bonds (distance) P-C4' energy: -72.559
flat angles C4'-P-C4' energy: -65.382
flat angles P-C4'-P energy: -48.191
tors. eta vs tors. theta energy: -76.378
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -975.733155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.733155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.286219 (E_RNA)
where:
Base-Base interactions energy: -673.016
where: short stacking energy: -288.650
Base-Backbone interact. energy: -1.631
local terms energy: -301.820092
where:
bonds (distance) C4'-P energy: -57.127
bonds (distance) P-C4' energy: -52.661
flat angles C4'-P-C4' energy: -60.281
flat angles P-C4'-P energy: -53.758
tors. eta vs tors. theta energy: -77.994
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -849.037125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.037125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.443546 (E_RNA)
where:
Base-Base interactions energy: -557.271
where: short stacking energy: -256.005
Base-Backbone interact. energy: -0.882
local terms energy: -291.290079
where:
bonds (distance) C4'-P energy: -71.435
bonds (distance) P-C4' energy: -59.491
flat angles C4'-P-C4' energy: -65.192
flat angles P-C4'-P energy: -32.563
tors. eta vs tors. theta energy: -62.610
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -841.899766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.899766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.555079 (E_RNA)
where:
Base-Base interactions energy: -568.354
where: short stacking energy: -246.594
Base-Backbone interact. energy: -0.337
local terms energy: -274.863722
where:
bonds (distance) C4'-P energy: -58.916
bonds (distance) P-C4' energy: -59.442
flat angles C4'-P-C4' energy: -69.551
flat angles P-C4'-P energy: -28.640
tors. eta vs tors. theta energy: -58.316
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: 9, replica: 8
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -791.822892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.822892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.189659 (E_RNA)
where:
Base-Base interactions energy: -528.884
where: short stacking energy: -226.348
Base-Backbone interact. energy: -0.836
local terms energy: -262.469305
where:
bonds (distance) C4'-P energy: -59.131
bonds (distance) P-C4' energy: -57.921
flat angles C4'-P-C4' energy: -62.247
flat angles P-C4'-P energy: -33.962
tors. eta vs tors. theta energy: -49.208
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -762.104268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.104268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.762576 (E_RNA)
where:
Base-Base interactions energy: -513.596
where: short stacking energy: -209.327
Base-Backbone interact. energy: -0.620
local terms energy: -248.546908
where:
bonds (distance) C4'-P energy: -46.379
bonds (distance) P-C4' energy: -58.591
flat angles C4'-P-C4' energy: -60.714
flat angles P-C4'-P energy: -33.190
tors. eta vs tors. theta energy: -49.672
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -1281.964298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.964298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.144647 (E_RNA)
where:
Base-Base interactions energy: -900.236
where: short stacking energy: -356.149
Base-Backbone interact. energy: 4.246
local terms energy: -386.155091
where:
bonds (distance) C4'-P energy: -72.487
bonds (distance) P-C4' energy: -73.570
flat angles C4'-P-C4' energy: -76.342
flat angles P-C4'-P energy: -60.362
tors. eta vs tors. theta energy: -103.395
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -1242.325181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.325181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.655625 (E_RNA)
where:
Base-Base interactions energy: -875.420
where: short stacking energy: -350.672
Base-Backbone interact. energy: -1.073
local terms energy: -366.162284
where:
bonds (distance) C4'-P energy: -66.662
bonds (distance) P-C4' energy: -64.610
flat angles C4'-P-C4' energy: -76.151
flat angles P-C4'-P energy: -57.288
tors. eta vs tors. theta energy: -101.451
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -1139.939709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.939709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.362611 (E_RNA)
where:
Base-Base interactions energy: -788.194
where: short stacking energy: -327.825
Base-Backbone interact. energy: -0.190
local terms energy: -352.223086
where:
bonds (distance) C4'-P energy: -70.333
bonds (distance) P-C4' energy: -66.776
flat angles C4'-P-C4' energy: -74.110
flat angles P-C4'-P energy: -52.565
tors. eta vs tors. theta energy: -88.439
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -1092.232184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.232184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.531036 (E_RNA)
where:
Base-Base interactions energy: -779.899
where: short stacking energy: -303.153
Base-Backbone interact. energy: -1.131
local terms energy: -311.501376
where:
bonds (distance) C4'-P energy: -53.421
bonds (distance) P-C4' energy: -57.072
flat angles C4'-P-C4' energy: -69.754
flat angles P-C4'-P energy: -49.673
tors. eta vs tors. theta energy: -81.581
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -961.405762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.405762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.658376 (E_RNA)
where:
Base-Base interactions energy: -651.812
where: short stacking energy: -279.236
Base-Backbone interact. energy: -1.315
local terms energy: -309.531138
where:
bonds (distance) C4'-P energy: -63.826
bonds (distance) P-C4' energy: -65.587
flat angles C4'-P-C4' energy: -60.282
flat angles P-C4'-P energy: -46.819
tors. eta vs tors. theta energy: -73.017
Dist. restrs. and SS energy: 1.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -984.273733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.273733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.360789 (E_RNA)
where:
Base-Base interactions energy: -666.606
where: short stacking energy: -287.508
Base-Backbone interact. energy: -1.356
local terms energy: -317.399236
where:
bonds (distance) C4'-P energy: -61.611
bonds (distance) P-C4' energy: -62.028
flat angles C4'-P-C4' energy: -71.497
flat angles P-C4'-P energy: -45.527
tors. eta vs tors. theta energy: -76.736
Dist. restrs. and SS energy: 1.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -856.624073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.624073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.259192 (E_RNA)
where:
Base-Base interactions energy: -571.049
where: short stacking energy: -252.726
Base-Backbone interact. energy: -1.192
local terms energy: -285.018618
where:
bonds (distance) C4'-P energy: -55.594
bonds (distance) P-C4' energy: -59.800
flat angles C4'-P-C4' energy: -66.503
flat angles P-C4'-P energy: -47.834
tors. eta vs tors. theta energy: -55.288
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -836.435276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.435276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.366129 (E_RNA)
where:
Base-Base interactions energy: -564.551
where: short stacking energy: -256.885
Base-Backbone interact. energy: 0.070
local terms energy: -272.884733
where:
bonds (distance) C4'-P energy: -54.586
bonds (distance) P-C4' energy: -42.428
flat angles C4'-P-C4' energy: -65.593
flat angles P-C4'-P energy: -44.797
tors. eta vs tors. theta energy: -65.480
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -797.606008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.606008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.864305 (E_RNA)
where:
Base-Base interactions energy: -550.607
where: short stacking energy: -242.268
Base-Backbone interact. energy: 6.069
local terms energy: -256.098866
where:
bonds (distance) C4'-P energy: -50.622
bonds (distance) P-C4' energy: -51.013
flat angles C4'-P-C4' energy: -61.353
flat angles P-C4'-P energy: -36.226
tors. eta vs tors. theta energy: -56.885
Dist. restrs. and SS energy: 1.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -763.497976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.497976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.014237 (E_RNA)
where:
Base-Base interactions energy: -508.113
where: short stacking energy: -204.824
Base-Backbone interact. energy: 0.636
local terms energy: -256.536819
where:
bonds (distance) C4'-P energy: -47.062
bonds (distance) P-C4' energy: -64.498
flat angles C4'-P-C4' energy: -58.840
flat angles P-C4'-P energy: -45.333
tors. eta vs tors. theta energy: -40.804
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -1282.177988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.177988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.623357 (E_RNA)
where:
Base-Base interactions energy: -904.329
where: short stacking energy: -355.347
Base-Backbone interact. energy: -2.005
local terms energy: -376.290171
where:
bonds (distance) C4'-P energy: -68.390
bonds (distance) P-C4' energy: -78.322
flat angles C4'-P-C4' energy: -76.729
flat angles P-C4'-P energy: -49.653
tors. eta vs tors. theta energy: -103.196
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -1223.037890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.037890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.305989 (E_RNA)
where:
Base-Base interactions energy: -867.574
where: short stacking energy: -335.020
Base-Backbone interact. energy: 4.056
local terms energy: -359.788510
where:
bonds (distance) C4'-P energy: -62.415
bonds (distance) P-C4' energy: -73.049
flat angles C4'-P-C4' energy: -78.383
flat angles P-C4'-P energy: -50.045
tors. eta vs tors. theta energy: -95.896
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -1152.956215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.956215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.572411 (E_RNA)
where:
Base-Base interactions energy: -799.224
where: short stacking energy: -345.830
Base-Backbone interact. energy: 1.407
local terms energy: -356.128007
where:
bonds (distance) C4'-P energy: -69.553
bonds (distance) P-C4' energy: -62.819
flat angles C4'-P-C4' energy: -77.309
flat angles P-C4'-P energy: -50.867
tors. eta vs tors. theta energy: -95.581
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -1092.087545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.087545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.275405 (E_RNA)
where:
Base-Base interactions energy: -771.945
where: short stacking energy: -329.895
Base-Backbone interact. energy: 0.601
local terms energy: -324.932028
where:
bonds (distance) C4'-P energy: -51.849
bonds (distance) P-C4' energy: -68.833
flat angles C4'-P-C4' energy: -69.865
flat angles P-C4'-P energy: -45.950
tors. eta vs tors. theta energy: -88.435
Dist. restrs. and SS energy: 4.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -1002.708270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.708270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.533955 (E_RNA)
where:
Base-Base interactions energy: -687.663
where: short stacking energy: -297.357
Base-Backbone interact. energy: -0.650
local terms energy: -315.220667
where:
bonds (distance) C4'-P energy: -67.687
bonds (distance) P-C4' energy: -59.972
flat angles C4'-P-C4' energy: -67.300
flat angles P-C4'-P energy: -46.564
tors. eta vs tors. theta energy: -73.698
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -940.677832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.677832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.099072 (E_RNA)
where:
Base-Base interactions energy: -649.460
where: short stacking energy: -285.763
Base-Backbone interact. energy: 1.330
local terms energy: -292.968637
where:
bonds (distance) C4'-P energy: -54.517
bonds (distance) P-C4' energy: -49.602
flat angles C4'-P-C4' energy: -70.856
flat angles P-C4'-P energy: -40.646
tors. eta vs tors. theta energy: -77.349
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -825.338178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.338178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.746863 (E_RNA)
where:
Base-Base interactions energy: -552.157
where: short stacking energy: -234.008
Base-Backbone interact. energy: -0.117
local terms energy: -273.473273
where:
bonds (distance) C4'-P energy: -51.971
bonds (distance) P-C4' energy: -62.586
flat angles C4'-P-C4' energy: -67.220
flat angles P-C4'-P energy: -30.941
tors. eta vs tors. theta energy: -60.755
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -805.416557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.416557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.596754 (E_RNA)
where:
Base-Base interactions energy: -538.160
where: short stacking energy: -237.298
Base-Backbone interact. energy: -0.863
local terms energy: -267.573780
where:
bonds (distance) C4'-P energy: -57.208
bonds (distance) P-C4' energy: -56.067
flat angles C4'-P-C4' energy: -62.775
flat angles P-C4'-P energy: -30.817
tors. eta vs tors. theta energy: -60.707
Dist. restrs. and SS energy: 1.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -806.636374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.636374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.282772 (E_RNA)
where:
Base-Base interactions energy: -536.716
where: short stacking energy: -244.716
Base-Backbone interact. energy: -0.396
local terms energy: -270.170892
where:
bonds (distance) C4'-P energy: -67.272
bonds (distance) P-C4' energy: -57.653
flat angles C4'-P-C4' energy: -55.733
flat angles P-C4'-P energy: -33.811
tors. eta vs tors. theta energy: -55.701
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -778.078102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.078102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.265386 (E_RNA)
where:
Base-Base interactions energy: -518.126
where: short stacking energy: -222.193
Base-Backbone interact. energy: -0.880
local terms energy: -259.259379
where:
bonds (distance) C4'-P energy: -61.516
bonds (distance) P-C4' energy: -47.968
flat angles C4'-P-C4' energy: -64.735
flat angles P-C4'-P energy: -31.959
tors. eta vs tors. theta energy: -53.081
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -1268.383516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.383516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.028648 (E_RNA)
where:
Base-Base interactions energy: -903.171
where: short stacking energy: -366.874
Base-Backbone interact. energy: -0.617
local terms energy: -365.241189
where:
bonds (distance) C4'-P energy: -68.496
bonds (distance) P-C4' energy: -72.729
flat angles C4'-P-C4' energy: -74.262
flat angles P-C4'-P energy: -53.581
tors. eta vs tors. theta energy: -96.173
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -1254.798814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.798814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.337792 (E_RNA)
where:
Base-Base interactions energy: -884.594
where: short stacking energy: -370.882
Base-Backbone interact. energy: -6.019
local terms energy: -364.723949
where:
bonds (distance) C4'-P energy: -61.359
bonds (distance) P-C4' energy: -67.504
flat angles C4'-P-C4' energy: -75.404
flat angles P-C4'-P energy: -59.720
tors. eta vs tors. theta energy: -100.737
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -1159.102492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.102492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.456868 (E_RNA)
where:
Base-Base interactions energy: -804.656
where: short stacking energy: -335.610
Base-Backbone interact. energy: -0.023
local terms energy: -354.777689
where:
bonds (distance) C4'-P energy: -73.935
bonds (distance) P-C4' energy: -69.560
flat angles C4'-P-C4' energy: -69.340
flat angles P-C4'-P energy: -45.015
tors. eta vs tors. theta energy: -96.927
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -1055.494034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.494034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.106327 (E_RNA)
where:
Base-Base interactions energy: -722.779
where: short stacking energy: -329.857
Base-Backbone interact. energy: -0.650
local terms energy: -332.677539
where:
bonds (distance) C4'-P energy: -64.482
bonds (distance) P-C4' energy: -57.356
flat angles C4'-P-C4' energy: -70.653
flat angles P-C4'-P energy: -50.589
tors. eta vs tors. theta energy: -89.598
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -1084.735353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.735353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.994924 (E_RNA)
where:
Base-Base interactions energy: -768.515
where: short stacking energy: -313.490
Base-Backbone interact. energy: -0.921
local terms energy: -315.558246
where:
bonds (distance) C4'-P energy: -60.772
bonds (distance) P-C4' energy: -67.204
flat angles C4'-P-C4' energy: -67.675
flat angles P-C4'-P energy: -45.043
tors. eta vs tors. theta energy: -74.864
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -958.691969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.691969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.244859 (E_RNA)
where:
Base-Base interactions energy: -655.369
where: short stacking energy: -284.450
Base-Backbone interact. energy: -0.238
local terms energy: -304.637882
where:
bonds (distance) C4'-P energy: -58.980
bonds (distance) P-C4' energy: -53.342
flat angles C4'-P-C4' energy: -68.345
flat angles P-C4'-P energy: -46.116
tors. eta vs tors. theta energy: -77.855
Dist. restrs. and SS energy: 1.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -850.428035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.428035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.806210 (E_RNA)
where:
Base-Base interactions energy: -573.803
where: short stacking energy: -249.855
Base-Backbone interact. energy: -1.413
local terms energy: -275.590230
where:
bonds (distance) C4'-P energy: -58.505
bonds (distance) P-C4' energy: -49.950
flat angles C4'-P-C4' energy: -59.719
flat angles P-C4'-P energy: -40.260
tors. eta vs tors. theta energy: -67.156
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -813.964048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.964048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.144850 (E_RNA)
where:
Base-Base interactions energy: -554.425
where: short stacking energy: -241.489
Base-Backbone interact. energy: -0.288
local terms energy: -259.431792
where:
bonds (distance) C4'-P energy: -44.072
bonds (distance) P-C4' energy: -52.774
flat angles C4'-P-C4' energy: -63.572
flat angles P-C4'-P energy: -47.859
tors. eta vs tors. theta energy: -51.155
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -800.334958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.334958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.791959 (E_RNA)
where:
Base-Base interactions energy: -541.775
where: short stacking energy: -236.931
Base-Backbone interact. energy: 2.831
local terms energy: -262.847764
where:
bonds (distance) C4'-P energy: -42.268
bonds (distance) P-C4' energy: -62.491
flat angles C4'-P-C4' energy: -60.744
flat angles P-C4'-P energy: -39.640
tors. eta vs tors. theta energy: -57.704
Dist. restrs. and SS energy: 1.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -777.828506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.828506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.524535 (E_RNA)
where:
Base-Base interactions energy: -511.064
where: short stacking energy: -210.472
Base-Backbone interact. energy: 0.002
local terms energy: -267.462640
where:
bonds (distance) C4'-P energy: -60.270
bonds (distance) P-C4' energy: -55.175
flat angles C4'-P-C4' energy: -66.052
flat angles P-C4'-P energy: -38.419
tors. eta vs tors. theta energy: -47.547
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -1263.117627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.117627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.524471 (E_RNA)
where:
Base-Base interactions energy: -910.151
where: short stacking energy: -367.827
Base-Backbone interact. energy: -0.758
local terms energy: -352.615946
where:
bonds (distance) C4'-P energy: -66.929
bonds (distance) P-C4' energy: -62.640
flat angles C4'-P-C4' energy: -73.210
flat angles P-C4'-P energy: -46.035
tors. eta vs tors. theta energy: -103.802
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -1254.051767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.051767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.538261 (E_RNA)
where:
Base-Base interactions energy: -880.945
where: short stacking energy: -347.733
Base-Backbone interact. energy: -1.032
local terms energy: -372.561588
where:
bonds (distance) C4'-P energy: -67.988
bonds (distance) P-C4' energy: -71.504
flat angles C4'-P-C4' energy: -72.749
flat angles P-C4'-P energy: -61.620
tors. eta vs tors. theta energy: -98.701
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -1155.607165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.607165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.857599 (E_RNA)
where:
Base-Base interactions energy: -825.011
where: short stacking energy: -348.148
Base-Backbone interact. energy: -0.095
local terms energy: -330.751743
where:
bonds (distance) C4'-P energy: -59.610
bonds (distance) P-C4' energy: -63.969
flat angles C4'-P-C4' energy: -68.575
flat angles P-C4'-P energy: -46.271
tors. eta vs tors. theta energy: -92.327
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -1040.123577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.123577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.435788 (E_RNA)
where:
Base-Base interactions energy: -701.706
where: short stacking energy: -306.932
Base-Backbone interact. energy: -1.520
local terms energy: -337.473002
where:
bonds (distance) C4'-P energy: -74.193
bonds (distance) P-C4' energy: -70.146
flat angles C4'-P-C4' energy: -65.005
flat angles P-C4'-P energy: -41.075
tors. eta vs tors. theta energy: -87.054
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -1091.430059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.430059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.634257 (E_RNA)
where:
Base-Base interactions energy: -768.580
where: short stacking energy: -324.104
Base-Backbone interact. energy: 1.761
local terms energy: -325.815420
where:
bonds (distance) C4'-P energy: -62.931
bonds (distance) P-C4' energy: -55.819
flat angles C4'-P-C4' energy: -64.213
flat angles P-C4'-P energy: -57.341
tors. eta vs tors. theta energy: -85.511
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -967.963905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.963905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.338334 (E_RNA)
where:
Base-Base interactions energy: -658.702
where: short stacking energy: -291.677
Base-Backbone interact. energy: -0.192
local terms energy: -309.443954
where:
bonds (distance) C4'-P energy: -57.587
bonds (distance) P-C4' energy: -58.784
flat angles C4'-P-C4' energy: -72.967
flat angles P-C4'-P energy: -43.879
tors. eta vs tors. theta energy: -76.227
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -812.570978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.570978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.529724 (E_RNA)
where:
Base-Base interactions energy: -537.328
where: short stacking energy: -236.311
Base-Backbone interact. energy: 0.899
local terms energy: -277.100806
where:
bonds (distance) C4'-P energy: -56.867
bonds (distance) P-C4' energy: -62.861
flat angles C4'-P-C4' energy: -58.088
flat angles P-C4'-P energy: -45.701
tors. eta vs tors. theta energy: -53.585
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -795.958486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.958486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.436254 (E_RNA)
where:
Base-Base interactions energy: -534.239
where: short stacking energy: -235.541
Base-Backbone interact. energy: 0.040
local terms energy: -262.237046
where:
bonds (distance) C4'-P energy: -48.187
bonds (distance) P-C4' energy: -61.777
flat angles C4'-P-C4' energy: -57.554
flat angles P-C4'-P energy: -44.263
tors. eta vs tors. theta energy: -50.456
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -788.969927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.969927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.032006 (E_RNA)
where:
Base-Base interactions energy: -523.279
where: short stacking energy: -224.577
Base-Backbone interact. energy: 2.433
local terms energy: -272.476555
where:
bonds (distance) C4'-P energy: -51.249
bonds (distance) P-C4' energy: -67.838
flat angles C4'-P-C4' energy: -60.894
flat angles P-C4'-P energy: -34.853
tors. eta vs tors. theta energy: -57.643
Dist. restrs. and SS energy: 2.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.290 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -741.419159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.419159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.198617 (E_RNA)
where:
Base-Base interactions energy: -474.914
where: short stacking energy: -187.683
Base-Backbone interact. energy: -0.325
local terms energy: -267.959543
where:
bonds (distance) C4'-P energy: -65.224
bonds (distance) P-C4' energy: -60.161
flat angles C4'-P-C4' energy: -61.776
flat angles P-C4'-P energy: -40.520
tors. eta vs tors. theta energy: -40.279
Dist. restrs. and SS energy: 1.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -1236.639539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.639539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.372909 (E_RNA)
where:
Base-Base interactions energy: -872.528
where: short stacking energy: -348.223
Base-Backbone interact. energy: -1.721
local terms energy: -363.124159
where:
bonds (distance) C4'-P energy: -60.305
bonds (distance) P-C4' energy: -71.210
flat angles C4'-P-C4' energy: -75.259
flat angles P-C4'-P energy: -56.382
tors. eta vs tors. theta energy: -99.968
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -1251.674954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.674954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.685915 (E_RNA)
where:
Base-Base interactions energy: -898.144
where: short stacking energy: -355.907
Base-Backbone interact. energy: -1.623
local terms energy: -352.918927
where:
bonds (distance) C4'-P energy: -50.409
bonds (distance) P-C4' energy: -73.998
flat angles C4'-P-C4' energy: -75.524
flat angles P-C4'-P energy: -51.788
tors. eta vs tors. theta energy: -101.200
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -1161.601019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.601019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.096705 (E_RNA)
where:
Base-Base interactions energy: -834.806
where: short stacking energy: -349.213
Base-Backbone interact. energy: -0.317
local terms energy: -326.973994
where:
bonds (distance) C4'-P energy: -54.095
bonds (distance) P-C4' energy: -62.074
flat angles C4'-P-C4' energy: -64.262
flat angles P-C4'-P energy: -47.676
tors. eta vs tors. theta energy: -98.866
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -1110.850993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.850993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.287224 (E_RNA)
where:
Base-Base interactions energy: -774.720
where: short stacking energy: -319.795
Base-Backbone interact. energy: -2.267
local terms energy: -334.300236
where:
bonds (distance) C4'-P energy: -69.914
bonds (distance) P-C4' energy: -70.159
flat angles C4'-P-C4' energy: -65.584
flat angles P-C4'-P energy: -51.345
tors. eta vs tors. theta energy: -77.299
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -988.822418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.822418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.397140 (E_RNA)
where:
Base-Base interactions energy: -670.405
where: short stacking energy: -280.751
Base-Backbone interact. energy: -0.169
local terms energy: -319.284136
where:
bonds (distance) C4'-P energy: -61.240
bonds (distance) P-C4' energy: -62.028
flat angles C4'-P-C4' energy: -75.314
flat angles P-C4'-P energy: -51.161
tors. eta vs tors. theta energy: -69.541
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -966.064389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.064389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.674663 (E_RNA)
where:
Base-Base interactions energy: -671.842
where: short stacking energy: -287.463
Base-Backbone interact. energy: 2.794
local terms energy: -297.627004
where:
bonds (distance) C4'-P energy: -61.325
bonds (distance) P-C4' energy: -48.829
flat angles C4'-P-C4' energy: -72.261
flat angles P-C4'-P energy: -39.071
tors. eta vs tors. theta energy: -76.141
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -815.095381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.095381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.259598 (E_RNA)
where:
Base-Base interactions energy: -551.025
where: short stacking energy: -216.906
Base-Backbone interact. energy: -2.238
local terms energy: -261.996583
where:
bonds (distance) C4'-P energy: -50.915
bonds (distance) P-C4' energy: -54.103
flat angles C4'-P-C4' energy: -62.186
flat angles P-C4'-P energy: -44.574
tors. eta vs tors. theta energy: -50.219
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -821.142947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.142947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.665512 (E_RNA)
where:
Base-Base interactions energy: -551.154
where: short stacking energy: -244.046
Base-Backbone interact. energy: -0.456
local terms energy: -270.055538
where:
bonds (distance) C4'-P energy: -48.886
bonds (distance) P-C4' energy: -59.002
flat angles C4'-P-C4' energy: -60.409
flat angles P-C4'-P energy: -47.137
tors. eta vs tors. theta energy: -54.622
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -797.538963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.538963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.205506 (E_RNA)
where:
Base-Base interactions energy: -529.911
where: short stacking energy: -226.862
Base-Backbone interact. energy: -2.364
local terms energy: -265.929919
where:
bonds (distance) C4'-P energy: -49.838
bonds (distance) P-C4' energy: -58.982
flat angles C4'-P-C4' energy: -61.295
flat angles P-C4'-P energy: -48.166
tors. eta vs tors. theta energy: -47.650
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -787.742222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.742222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.201254 (E_RNA)
where:
Base-Base interactions energy: -512.511
where: short stacking energy: -226.375
Base-Backbone interact. energy: -0.677
local terms energy: -277.188569
where:
bonds (distance) C4'-P energy: -55.460
bonds (distance) P-C4' energy: -61.154
flat angles C4'-P-C4' energy: -60.538
flat angles P-C4'-P energy: -37.241
tors. eta vs tors. theta energy: -62.795
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.175 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -1294.006864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.006864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.455490 (E_RNA)
where:
Base-Base interactions energy: -925.737
where: short stacking energy: -383.126
Base-Backbone interact. energy: -0.031
local terms energy: -368.687548
where:
bonds (distance) C4'-P energy: -66.725
bonds (distance) P-C4' energy: -61.491
flat angles C4'-P-C4' energy: -79.987
flat angles P-C4'-P energy: -54.671
tors. eta vs tors. theta energy: -105.814
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -1211.083020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.083020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.955063 (E_RNA)
where:
Base-Base interactions energy: -861.422
where: short stacking energy: -356.817
Base-Backbone interact. energy: -1.757
local terms energy: -348.776766
where:
bonds (distance) C4'-P energy: -59.403
bonds (distance) P-C4' energy: -63.390
flat angles C4'-P-C4' energy: -74.401
flat angles P-C4'-P energy: -56.549
tors. eta vs tors. theta energy: -95.034
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -1135.495052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.495052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.821586 (E_RNA)
where:
Base-Base interactions energy: -785.748
where: short stacking energy: -319.451
Base-Backbone interact. energy: 0.264
local terms energy: -350.338227
where:
bonds (distance) C4'-P energy: -63.263
bonds (distance) P-C4' energy: -69.129
flat angles C4'-P-C4' energy: -69.106
flat angles P-C4'-P energy: -54.652
tors. eta vs tors. theta energy: -94.189
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -1136.201936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.201936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.452937 (E_RNA)
where:
Base-Base interactions energy: -796.323
where: short stacking energy: -323.833
Base-Backbone interact. energy: 4.127
local terms energy: -344.256771
where:
bonds (distance) C4'-P energy: -61.044
bonds (distance) P-C4' energy: -58.007
flat angles C4'-P-C4' energy: -71.484
flat angles P-C4'-P energy: -54.960
tors. eta vs tors. theta energy: -98.762
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -994.144435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.144435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.144353 (E_RNA)
where:
Base-Base interactions energy: -673.365
where: short stacking energy: -296.669
Base-Backbone interact. energy: -3.295
local terms energy: -319.775613
where:
bonds (distance) C4'-P energy: -64.847
bonds (distance) P-C4' energy: -64.519
flat angles C4'-P-C4' energy: -71.672
flat angles P-C4'-P energy: -36.092
tors. eta vs tors. theta energy: -82.645
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -910.648012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.648012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.586309 (E_RNA)
where:
Base-Base interactions energy: -610.640
where: short stacking energy: -256.897
Base-Backbone interact. energy: -0.163
local terms energy: -300.783450
where:
bonds (distance) C4'-P energy: -61.738
bonds (distance) P-C4' energy: -58.080
flat angles C4'-P-C4' energy: -64.985
flat angles P-C4'-P energy: -50.696
tors. eta vs tors. theta energy: -65.284
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -810.374103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.374103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.763401 (E_RNA)
where:
Base-Base interactions energy: -527.641
where: short stacking energy: -229.346
Base-Backbone interact. energy: 1.130
local terms energy: -284.252613
where:
bonds (distance) C4'-P energy: -58.626
bonds (distance) P-C4' energy: -59.238
flat angles C4'-P-C4' energy: -55.927
flat angles P-C4'-P energy: -49.009
tors. eta vs tors. theta energy: -61.451
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -821.889570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.889570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.358018 (E_RNA)
where:
Base-Base interactions energy: -553.392
where: short stacking energy: -235.735
Base-Backbone interact. energy: -0.663
local terms energy: -268.302194
where:
bonds (distance) C4'-P energy: -54.705
bonds (distance) P-C4' energy: -45.297
flat angles C4'-P-C4' energy: -64.149
flat angles P-C4'-P energy: -48.338
tors. eta vs tors. theta energy: -55.813
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -783.817802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.817802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.048354 (E_RNA)
where:
Base-Base interactions energy: -520.751
where: short stacking energy: -228.499
Base-Backbone interact. energy: -1.656
local terms energy: -262.640774
where:
bonds (distance) C4'-P energy: -53.885
bonds (distance) P-C4' energy: -62.044
flat angles C4'-P-C4' energy: -61.923
flat angles P-C4'-P energy: -35.217
tors. eta vs tors. theta energy: -49.572
Dist. restrs. and SS energy: 1.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -766.155161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.155161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.651017 (E_RNA)
where:
Base-Base interactions energy: -526.040
where: short stacking energy: -211.756
Base-Backbone interact. energy: -1.182
local terms energy: -239.428715
where:
bonds (distance) C4'-P energy: -59.202
bonds (distance) P-C4' energy: -55.925
flat angles C4'-P-C4' energy: -44.450
flat angles P-C4'-P energy: -36.891
tors. eta vs tors. theta energy: -42.961
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -1283.730687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.730687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.125758 (E_RNA)
where:
Base-Base interactions energy: -911.216
where: short stacking energy: -356.697
Base-Backbone interact. energy: -1.179
local terms energy: -371.730458
where:
bonds (distance) C4'-P energy: -63.328
bonds (distance) P-C4' energy: -69.609
flat angles C4'-P-C4' energy: -78.012
flat angles P-C4'-P energy: -60.112
tors. eta vs tors. theta energy: -100.669
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: 10
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -1215.045934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.045934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.523996 (E_RNA)
where:
Base-Base interactions energy: -846.200
where: short stacking energy: -352.374
Base-Backbone interact. energy: 2.862
local terms energy: -373.056095
where:
bonds (distance) C4'-P energy: -71.625
bonds (distance) P-C4' energy: -68.777
flat angles C4'-P-C4' energy: -74.324
flat angles P-C4'-P energy: -57.933
tors. eta vs tors. theta energy: -100.397
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -1134.774875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.774875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.570103 (E_RNA)
where:
Base-Base interactions energy: -793.882
where: short stacking energy: -327.655
Base-Backbone interact. energy: -1.193
local terms energy: -340.495510
where:
bonds (distance) C4'-P energy: -46.183
bonds (distance) P-C4' energy: -69.850
flat angles C4'-P-C4' energy: -79.168
flat angles P-C4'-P energy: -56.805
tors. eta vs tors. theta energy: -88.491
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -1113.244673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.244673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.476639 (E_RNA)
where:
Base-Base interactions energy: -793.571
where: short stacking energy: -337.761
Base-Backbone interact. energy: -1.356
local terms energy: -321.547088
where:
bonds (distance) C4'-P energy: -57.819
bonds (distance) P-C4' energy: -52.615
flat angles C4'-P-C4' energy: -76.867
flat angles P-C4'-P energy: -47.013
tors. eta vs tors. theta energy: -87.233
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.998 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -1004.812307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.812307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.047877 (E_RNA)
where:
Base-Base interactions energy: -692.870
where: short stacking energy: -293.314
Base-Backbone interact. energy: -1.617
local terms energy: -311.834996
where:
bonds (distance) C4'-P energy: -55.256
bonds (distance) P-C4' energy: -57.625
flat angles C4'-P-C4' energy: -79.059
flat angles P-C4'-P energy: -44.117
tors. eta vs tors. theta energy: -75.778
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -945.190648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.190648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.222685 (E_RNA)
where:
Base-Base interactions energy: -664.931
where: short stacking energy: -282.866
Base-Backbone interact. energy: -2.368
local terms energy: -278.923611
where:
bonds (distance) C4'-P energy: -68.117
bonds (distance) P-C4' energy: -46.876
flat angles C4'-P-C4' energy: -61.161
flat angles P-C4'-P energy: -30.425
tors. eta vs tors. theta energy: -72.345
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: 7, replica: 8
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -826.986101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.986101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.085811 (E_RNA)
where:
Base-Base interactions energy: -546.897
where: short stacking energy: -251.708
Base-Backbone interact. energy: -0.501
local terms energy: -280.688183
where:
bonds (distance) C4'-P energy: -49.402
bonds (distance) P-C4' energy: -60.984
flat angles C4'-P-C4' energy: -64.868
flat angles P-C4'-P energy: -48.094
tors. eta vs tors. theta energy: -57.340
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -820.016825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.016825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.487237 (E_RNA)
where:
Base-Base interactions energy: -528.940
where: short stacking energy: -239.302
Base-Backbone interact. energy: 3.481
local terms energy: -295.027399
where:
bonds (distance) C4'-P energy: -60.283
bonds (distance) P-C4' energy: -69.815
flat angles C4'-P-C4' energy: -62.425
flat angles P-C4'-P energy: -42.960
tors. eta vs tors. theta energy: -59.544
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -788.579639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.579639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.202482 (E_RNA)
where:
Base-Base interactions energy: -511.319
where: short stacking energy: -224.313
Base-Backbone interact. energy: 1.057
local terms energy: -278.941217
where:
bonds (distance) C4'-P energy: -55.925
bonds (distance) P-C4' energy: -55.731
flat angles C4'-P-C4' energy: -49.383
flat angles P-C4'-P energy: -54.611
tors. eta vs tors. theta energy: -63.291
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -756.212466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.212466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.203563 (E_RNA)
where:
Base-Base interactions energy: -507.935
where: short stacking energy: -224.984
Base-Backbone interact. energy: -2.234
local terms energy: -250.035189
where:
bonds (distance) C4'-P energy: -60.293
bonds (distance) P-C4' energy: -59.417
flat angles C4'-P-C4' energy: -52.337
flat angles P-C4'-P energy: -16.353
tors. eta vs tors. theta energy: -61.635
Dist. restrs. and SS energy: 3.991 (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: 4
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -1282.248879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.248879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.578817 (E_RNA)
where:
Base-Base interactions energy: -916.698
where: short stacking energy: -368.623
Base-Backbone interact. energy: -0.395
local terms energy: -365.486366
where:
bonds (distance) C4'-P energy: -67.670
bonds (distance) P-C4' energy: -77.669
flat angles C4'-P-C4' energy: -76.916
flat angles P-C4'-P energy: -48.272
tors. eta vs tors. theta energy: -94.960
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -1208.916640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.916640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.571784 (E_RNA)
where:
Base-Base interactions energy: -860.058
where: short stacking energy: -358.943
Base-Backbone interact. energy: -0.812
local terms energy: -348.701440
where:
bonds (distance) C4'-P energy: -61.651
bonds (distance) P-C4' energy: -65.918
flat angles C4'-P-C4' energy: -65.766
flat angles P-C4'-P energy: -52.333
tors. eta vs tors. theta energy: -103.033
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -1145.383405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.383405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.831153 (E_RNA)
where:
Base-Base interactions energy: -790.027
where: short stacking energy: -343.485
Base-Backbone interact. energy: -1.770
local terms energy: -354.446072
where:
bonds (distance) C4'-P energy: -58.461
bonds (distance) P-C4' energy: -61.964
flat angles C4'-P-C4' energy: -71.212
flat angles P-C4'-P energy: -58.960
tors. eta vs tors. theta energy: -103.850
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -1107.547585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.547585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.357638 (E_RNA)
where:
Base-Base interactions energy: -777.984
where: short stacking energy: -319.127
Base-Backbone interact. energy: -0.696
local terms energy: -329.678195
where:
bonds (distance) C4'-P energy: -64.323
bonds (distance) P-C4' energy: -50.444
flat angles C4'-P-C4' energy: -71.826
flat angles P-C4'-P energy: -55.410
tors. eta vs tors. theta energy: -87.675
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -1025.281070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.281070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.943991 (E_RNA)
where:
Base-Base interactions energy: -715.162
where: short stacking energy: -290.727
Base-Backbone interact. energy: -0.570
local terms energy: -310.211868
where:
bonds (distance) C4'-P energy: -67.348
bonds (distance) P-C4' energy: -51.440
flat angles C4'-P-C4' energy: -69.046
flat angles P-C4'-P energy: -42.146
tors. eta vs tors. theta energy: -80.232
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -962.766141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.766141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.261119 (E_RNA)
where:
Base-Base interactions energy: -664.711
where: short stacking energy: -292.463
Base-Backbone interact. energy: 1.539
local terms energy: -300.088921
where:
bonds (distance) C4'-P energy: -47.982
bonds (distance) P-C4' energy: -59.763
flat angles C4'-P-C4' energy: -66.490
flat angles P-C4'-P energy: -43.864
tors. eta vs tors. theta energy: -81.990
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -833.588485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.588485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.022408 (E_RNA)
where:
Base-Base interactions energy: -540.326
where: short stacking energy: -231.829
Base-Backbone interact. energy: -1.274
local terms energy: -292.422874
where:
bonds (distance) C4'-P energy: -62.329
bonds (distance) P-C4' energy: -68.935
flat angles C4'-P-C4' energy: -53.992
flat angles P-C4'-P energy: -45.950
tors. eta vs tors. theta energy: -61.217
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -830.938183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.938183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.208618 (E_RNA)
where:
Base-Base interactions energy: -566.942
where: short stacking energy: -230.801
Base-Backbone interact. energy: -0.394
local terms energy: -264.873153
where:
bonds (distance) C4'-P energy: -48.771
bonds (distance) P-C4' energy: -56.732
flat angles C4'-P-C4' energy: -63.627
flat angles P-C4'-P energy: -35.622
tors. eta vs tors. theta energy: -60.120
Dist. restrs. and SS energy: 1.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -798.894178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.894178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.437835 (E_RNA)
where:
Base-Base interactions energy: -531.004
where: short stacking energy: -236.460
Base-Backbone interact. energy: -0.787
local terms energy: -267.646606
where:
bonds (distance) C4'-P energy: -58.763
bonds (distance) P-C4' energy: -48.056
flat angles C4'-P-C4' energy: -66.036
flat angles P-C4'-P energy: -37.878
tors. eta vs tors. theta energy: -56.914
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -787.212099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.212099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.967364 (E_RNA)
where:
Base-Base interactions energy: -548.220
where: short stacking energy: -214.433
Base-Backbone interact. energy: -1.139
local terms energy: -238.608795
where:
bonds (distance) C4'-P energy: -49.296
bonds (distance) P-C4' energy: -55.659
flat angles C4'-P-C4' energy: -57.770
flat angles P-C4'-P energy: -25.944
tors. eta vs tors. theta energy: -49.939
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -1269.228046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.228046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.704647 (E_RNA)
where:
Base-Base interactions energy: -911.928
where: short stacking energy: -370.345
Base-Backbone interact. energy: -0.171
local terms energy: -357.604835
where:
bonds (distance) C4'-P energy: -62.655
bonds (distance) P-C4' energy: -69.259
flat angles C4'-P-C4' energy: -73.850
flat angles P-C4'-P energy: -51.942
tors. eta vs tors. theta energy: -99.899
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -1228.018528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.018528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.887883 (E_RNA)
where:
Base-Base interactions energy: -867.386
where: short stacking energy: -368.966
Base-Backbone interact. energy: 1.547
local terms energy: -363.048586
where:
bonds (distance) C4'-P energy: -66.744
bonds (distance) P-C4' energy: -65.188
flat angles C4'-P-C4' energy: -71.019
flat angles P-C4'-P energy: -59.532
tors. eta vs tors. theta energy: -100.566
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -1133.226696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.226696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.419465 (E_RNA)
where:
Base-Base interactions energy: -779.389
where: short stacking energy: -325.004
Base-Backbone interact. energy: -1.731
local terms energy: -352.309108
where:
bonds (distance) C4'-P energy: -59.588
bonds (distance) P-C4' energy: -65.059
flat angles C4'-P-C4' energy: -78.903
flat angles P-C4'-P energy: -51.893
tors. eta vs tors. theta energy: -96.865
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -1092.280687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.280687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.826656 (E_RNA)
where:
Base-Base interactions energy: -761.904
where: short stacking energy: -311.470
Base-Backbone interact. energy: -0.658
local terms energy: -330.264835
where:
bonds (distance) C4'-P energy: -64.159
bonds (distance) P-C4' energy: -65.732
flat angles C4'-P-C4' energy: -70.881
flat angles P-C4'-P energy: -43.184
tors. eta vs tors. theta energy: -86.309
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -1001.295052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.295052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.896363 (E_RNA)
where:
Base-Base interactions energy: -686.635
where: short stacking energy: -278.969
Base-Backbone interact. energy: 0.103
local terms energy: -315.364766
where:
bonds (distance) C4'-P energy: -66.524
bonds (distance) P-C4' energy: -67.056
flat angles C4'-P-C4' energy: -65.349
flat angles P-C4'-P energy: -46.477
tors. eta vs tors. theta energy: -69.960
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -925.632596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.632596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.802427 (E_RNA)
where:
Base-Base interactions energy: -632.702
where: short stacking energy: -276.811
Base-Backbone interact. energy: -1.097
local terms energy: -292.003683
where:
bonds (distance) C4'-P energy: -57.620
bonds (distance) P-C4' energy: -57.809
flat angles C4'-P-C4' energy: -65.884
flat angles P-C4'-P energy: -37.981
tors. eta vs tors. theta energy: -72.710
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -842.735130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.735130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.301585 (E_RNA)
where:
Base-Base interactions energy: -556.279
where: short stacking energy: -241.043
Base-Backbone interact. energy: 0.438
local terms energy: -287.460517
where:
bonds (distance) C4'-P energy: -66.795
bonds (distance) P-C4' energy: -59.931
flat angles C4'-P-C4' energy: -56.268
flat angles P-C4'-P energy: -47.254
tors. eta vs tors. theta energy: -57.213
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -818.385476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.385476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.195578 (E_RNA)
where:
Base-Base interactions energy: -566.198
where: short stacking energy: -236.927
Base-Backbone interact. energy: 0.750
local terms energy: -254.153843
where:
bonds (distance) C4'-P energy: -60.118
bonds (distance) P-C4' energy: -62.367
flat angles C4'-P-C4' energy: -55.140
flat angles P-C4'-P energy: -31.697
tors. eta vs tors. theta energy: -44.832
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -773.226258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.226258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.668567 (E_RNA)
where:
Base-Base interactions energy: -525.784
where: short stacking energy: -221.806
Base-Backbone interact. energy: -0.541
local terms energy: -247.343113
where:
bonds (distance) C4'-P energy: -57.668
bonds (distance) P-C4' energy: -44.114
flat angles C4'-P-C4' energy: -55.152
flat angles P-C4'-P energy: -36.225
tors. eta vs tors. theta energy: -54.184
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -771.427529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.427529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.724587 (E_RNA)
where:
Base-Base interactions energy: -532.412
where: short stacking energy: -224.933
Base-Backbone interact. energy: -2.209
local terms energy: -237.104079
where:
bonds (distance) C4'-P energy: -49.394
bonds (distance) P-C4' energy: -50.538
flat angles C4'-P-C4' energy: -50.741
flat angles P-C4'-P energy: -40.479
tors. eta vs tors. theta energy: -45.954
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -1274.041156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.041156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.510962 (E_RNA)
where:
Base-Base interactions energy: -908.675
where: short stacking energy: -344.227
Base-Backbone interact. energy: 0.264
local terms energy: -366.099497
where:
bonds (distance) C4'-P energy: -67.798
bonds (distance) P-C4' energy: -72.635
flat angles C4'-P-C4' energy: -76.784
flat angles P-C4'-P energy: -50.206
tors. eta vs tors. theta energy: -98.676
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -1211.120489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.120489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.441934 (E_RNA)
where:
Base-Base interactions energy: -857.483
where: short stacking energy: -343.486
Base-Backbone interact. energy: -1.381
local terms energy: -352.577874
where:
bonds (distance) C4'-P energy: -62.340
bonds (distance) P-C4' energy: -67.092
flat angles C4'-P-C4' energy: -79.254
flat angles P-C4'-P energy: -42.243
tors. eta vs tors. theta energy: -101.649
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -1150.199278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.199278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.640578 (E_RNA)
where:
Base-Base interactions energy: -791.632
where: short stacking energy: -334.267
Base-Backbone interact. energy: -0.307
local terms energy: -358.742116
where:
bonds (distance) C4'-P energy: -69.952
bonds (distance) P-C4' energy: -64.271
flat angles C4'-P-C4' energy: -75.292
flat angles P-C4'-P energy: -46.596
tors. eta vs tors. theta energy: -102.631
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -1115.923819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.923819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.733399 (E_RNA)
where:
Base-Base interactions energy: -777.806
where: short stacking energy: -335.700
Base-Backbone interact. energy: -1.862
local terms energy: -337.065285
where:
bonds (distance) C4'-P energy: -48.802
bonds (distance) P-C4' energy: -67.655
flat angles C4'-P-C4' energy: -78.563
flat angles P-C4'-P energy: -46.703
tors. eta vs tors. theta energy: -95.343
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -1042.239694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.239694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.688549 (E_RNA)
where:
Base-Base interactions energy: -727.998
where: short stacking energy: -303.185
Base-Backbone interact. energy: -1.902
local terms energy: -312.788885
where:
bonds (distance) C4'-P energy: -43.320
bonds (distance) P-C4' energy: -73.100
flat angles C4'-P-C4' energy: -67.517
flat angles P-C4'-P energy: -45.952
tors. eta vs tors. theta energy: -82.900
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -940.972128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.972128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.550436 (E_RNA)
where:
Base-Base interactions energy: -645.109
where: short stacking energy: -288.056
Base-Backbone interact. energy: -0.270
local terms energy: -296.172214
where:
bonds (distance) C4'-P energy: -68.551
bonds (distance) P-C4' energy: -51.058
flat angles C4'-P-C4' energy: -67.454
flat angles P-C4'-P energy: -34.948
tors. eta vs tors. theta energy: -74.162
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -834.619592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.619592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.959976 (E_RNA)
where:
Base-Base interactions energy: -562.618
where: short stacking energy: -248.719
Base-Backbone interact. energy: 2.342
local terms energy: -274.683938
where:
bonds (distance) C4'-P energy: -59.631
bonds (distance) P-C4' energy: -72.333
flat angles C4'-P-C4' energy: -63.925
flat angles P-C4'-P energy: -32.784
tors. eta vs tors. theta energy: -46.011
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -817.058715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.058715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.580837 (E_RNA)
where:
Base-Base interactions energy: -558.276
where: short stacking energy: -250.303
Base-Backbone interact. energy: -0.927
local terms energy: -258.378170
where:
bonds (distance) C4'-P energy: -40.703
bonds (distance) P-C4' energy: -62.662
flat angles C4'-P-C4' energy: -62.008
flat angles P-C4'-P energy: -32.779
tors. eta vs tors. theta energy: -60.226
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -784.655994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.655994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.991786 (E_RNA)
where:
Base-Base interactions energy: -523.338
where: short stacking energy: -239.483
Base-Backbone interact. energy: 5.454
local terms energy: -267.107394
where:
bonds (distance) C4'-P energy: -54.388
bonds (distance) P-C4' energy: -49.918
flat angles C4'-P-C4' energy: -62.493
flat angles P-C4'-P energy: -38.081
tors. eta vs tors. theta energy: -62.228
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -772.050728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.050728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.245473 (E_RNA)
where:
Base-Base interactions energy: -522.868
where: short stacking energy: -233.344
Base-Backbone interact. energy: -0.107
local terms energy: -249.270816
where:
bonds (distance) C4'-P energy: -39.515
bonds (distance) P-C4' energy: -65.663
flat angles C4'-P-C4' energy: -58.345
flat angles P-C4'-P energy: -32.512
tors. eta vs tors. theta energy: -53.236
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -1261.233423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.233423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.562106 (E_RNA)
where:
Base-Base interactions energy: -901.609
where: short stacking energy: -358.323
Base-Backbone interact. energy: -1.686
local terms energy: -358.267023
where:
bonds (distance) C4'-P energy: -60.576
bonds (distance) P-C4' energy: -71.107
flat angles C4'-P-C4' energy: -71.798
flat angles P-C4'-P energy: -56.075
tors. eta vs tors. theta energy: -98.711
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -1151.332757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.332757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.550097 (E_RNA)
where:
Base-Base interactions energy: -814.227
where: short stacking energy: -355.340
Base-Backbone interact. energy: -1.281
local terms energy: -336.041706
where:
bonds (distance) C4'-P energy: -57.538
bonds (distance) P-C4' energy: -61.020
flat angles C4'-P-C4' energy: -68.719
flat angles P-C4'-P energy: -50.603
tors. eta vs tors. theta energy: -98.161
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -1209.563053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.563053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.896752 (E_RNA)
where:
Base-Base interactions energy: -856.890
where: short stacking energy: -342.778
Base-Backbone interact. energy: -1.649
local terms energy: -351.358105
where:
bonds (distance) C4'-P energy: -58.734
bonds (distance) P-C4' energy: -59.476
flat angles C4'-P-C4' energy: -79.135
flat angles P-C4'-P energy: -55.648
tors. eta vs tors. theta energy: -98.366
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -1118.568135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.568135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.867950 (E_RNA)
where:
Base-Base interactions energy: -799.105
where: short stacking energy: -330.213
Base-Backbone interact. energy: -0.764
local terms energy: -318.998572
where:
bonds (distance) C4'-P energy: -57.197
bonds (distance) P-C4' energy: -65.909
flat angles C4'-P-C4' energy: -73.282
flat angles P-C4'-P energy: -47.072
tors. eta vs tors. theta energy: -75.538
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -1016.540670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.540670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.124375 (E_RNA)
where:
Base-Base interactions energy: -678.649
where: short stacking energy: -304.514
Base-Backbone interact. energy: -1.401
local terms energy: -337.110224
where:
bonds (distance) C4'-P energy: -64.835
bonds (distance) P-C4' energy: -62.165
flat angles C4'-P-C4' energy: -69.078
flat angles P-C4'-P energy: -48.010
tors. eta vs tors. theta energy: -93.022
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -939.675289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.675289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.198933 (E_RNA)
where:
Base-Base interactions energy: -635.705
where: short stacking energy: -285.577
Base-Backbone interact. energy: -1.079
local terms energy: -303.651952
where:
bonds (distance) C4'-P energy: -54.378
bonds (distance) P-C4' energy: -54.869
flat angles C4'-P-C4' energy: -74.137
flat angles P-C4'-P energy: -44.482
tors. eta vs tors. theta energy: -75.785
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -827.259645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.259645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.910655 (E_RNA)
where:
Base-Base interactions energy: -542.811
where: short stacking energy: -231.834
Base-Backbone interact. energy: 0.132
local terms energy: -285.231784
where:
bonds (distance) C4'-P energy: -50.423
bonds (distance) P-C4' energy: -62.021
flat angles C4'-P-C4' energy: -67.955
flat angles P-C4'-P energy: -44.147
tors. eta vs tors. theta energy: -60.685
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -817.759695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.759695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.930390 (E_RNA)
where:
Base-Base interactions energy: -564.568
where: short stacking energy: -266.069
Base-Backbone interact. energy: -1.512
local terms energy: -252.850470
where:
bonds (distance) C4'-P energy: -49.232
bonds (distance) P-C4' energy: -58.360
flat angles C4'-P-C4' energy: -60.048
flat angles P-C4'-P energy: -34.056
tors. eta vs tors. theta energy: -51.153
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: 9, replica: 7
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -818.393071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.393071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.928499 (E_RNA)
where:
Base-Base interactions energy: -535.428
where: short stacking energy: -230.887
Base-Backbone interact. energy: -0.686
local terms energy: -283.719430
where:
bonds (distance) C4'-P energy: -59.264
bonds (distance) P-C4' energy: -58.426
flat angles C4'-P-C4' energy: -62.777
flat angles P-C4'-P energy: -35.967
tors. eta vs tors. theta energy: -67.286
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -779.971888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.971888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.909300 (E_RNA)
where:
Base-Base interactions energy: -539.541
where: short stacking energy: -236.403
Base-Backbone interact. energy: -0.683
local terms energy: -241.037339
where:
bonds (distance) C4'-P energy: -50.000
bonds (distance) P-C4' energy: -34.714
flat angles C4'-P-C4' energy: -60.996
flat angles P-C4'-P energy: -42.628
tors. eta vs tors. theta energy: -52.699
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -1280.943127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.943127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.001925 (E_RNA)
where:
Base-Base interactions energy: -904.606
where: short stacking energy: -354.860
Base-Backbone interact. energy: -2.874
local terms energy: -373.522709
where:
bonds (distance) C4'-P energy: -62.327
bonds (distance) P-C4' energy: -74.722
flat angles C4'-P-C4' energy: -81.584
flat angles P-C4'-P energy: -54.126
tors. eta vs tors. theta energy: -100.764
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -1138.426129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.426129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.992976 (E_RNA)
where:
Base-Base interactions energy: -783.995
where: short stacking energy: -326.417
Base-Backbone interact. energy: -0.665
local terms energy: -356.210307
where:
bonds (distance) C4'-P energy: -74.099
bonds (distance) P-C4' energy: -72.287
flat angles C4'-P-C4' energy: -75.137
flat angles P-C4'-P energy: -45.114
tors. eta vs tors. theta energy: -89.573
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.878 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -1124.652474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.652474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.009985 (E_RNA)
where:
Base-Base interactions energy: -781.001
where: short stacking energy: -319.869
Base-Backbone interact. energy: -1.724
local terms energy: -342.285261
where:
bonds (distance) C4'-P energy: -73.050
bonds (distance) P-C4' energy: -65.352
flat angles C4'-P-C4' energy: -72.639
flat angles P-C4'-P energy: -48.378
tors. eta vs tors. theta energy: -82.865
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -1191.046121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.046121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.952886 (E_RNA)
where:
Base-Base interactions energy: -848.473
where: short stacking energy: -341.356
Base-Backbone interact. energy: -0.760
local terms energy: -342.719724
where:
bonds (distance) C4'-P energy: -50.396
bonds (distance) P-C4' energy: -74.302
flat angles C4'-P-C4' energy: -73.769
flat angles P-C4'-P energy: -47.261
tors. eta vs tors. theta energy: -96.993
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -1026.547669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.547669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.919186 (E_RNA)
where:
Base-Base interactions energy: -695.088
where: short stacking energy: -289.894
Base-Backbone interact. energy: -1.474
local terms energy: -331.008007
where:
bonds (distance) C4'-P energy: -60.159
bonds (distance) P-C4' energy: -68.032
flat angles C4'-P-C4' energy: -66.892
flat angles P-C4'-P energy: -50.373
tors. eta vs tors. theta energy: -85.552
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -945.713791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.713791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.095125 (E_RNA)
where:
Base-Base interactions energy: -635.510
where: short stacking energy: -279.439
Base-Backbone interact. energy: -0.745
local terms energy: -309.839672
where:
bonds (distance) C4'-P energy: -54.888
bonds (distance) P-C4' energy: -58.681
flat angles C4'-P-C4' energy: -67.173
flat angles P-C4'-P energy: -52.192
tors. eta vs tors. theta energy: -76.906
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -823.804968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.804968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.102172 (E_RNA)
where:
Base-Base interactions energy: -543.827
where: short stacking energy: -222.136
Base-Backbone interact. energy: -1.750
local terms energy: -278.525654
where:
bonds (distance) C4'-P energy: -50.553
bonds (distance) P-C4' energy: -66.960
flat angles C4'-P-C4' energy: -69.163
flat angles P-C4'-P energy: -43.145
tors. eta vs tors. theta energy: -48.705
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -803.605790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.605790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.058681 (E_RNA)
where:
Base-Base interactions energy: -546.442
where: short stacking energy: -239.331
Base-Backbone interact. energy: -1.212
local terms energy: -256.404627
where:
bonds (distance) C4'-P energy: -54.202
bonds (distance) P-C4' energy: -46.050
flat angles C4'-P-C4' energy: -57.986
flat angles P-C4'-P energy: -46.084
tors. eta vs tors. theta energy: -52.083
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -777.140335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.140335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.803838 (E_RNA)
where:
Base-Base interactions energy: -512.497
where: short stacking energy: -218.989
Base-Backbone interact. energy: -1.393
local terms energy: -263.913630
where:
bonds (distance) C4'-P energy: -46.888
bonds (distance) P-C4' energy: -59.270
flat angles C4'-P-C4' energy: -61.996
flat angles P-C4'-P energy: -38.187
tors. eta vs tors. theta energy: -57.573
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -782.744880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.744880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.380110 (E_RNA)
where:
Base-Base interactions energy: -511.040
where: short stacking energy: -220.035
Base-Backbone interact. energy: 1.994
local terms energy: -275.333652
where:
bonds (distance) C4'-P energy: -55.317
bonds (distance) P-C4' energy: -52.471
flat angles C4'-P-C4' energy: -61.174
flat angles P-C4'-P energy: -48.940
tors. eta vs tors. theta energy: -57.432
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: 1, replica: 4
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -1278.407168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.407168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.122150 (E_RNA)
where:
Base-Base interactions energy: -919.385
where: short stacking energy: -374.625
Base-Backbone interact. energy: -1.831
local terms energy: -357.905280
where:
bonds (distance) C4'-P energy: -64.517
bonds (distance) P-C4' energy: -70.182
flat angles C4'-P-C4' energy: -72.396
flat angles P-C4'-P energy: -49.632
tors. eta vs tors. theta energy: -101.178
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -1154.074308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.074308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.198419 (E_RNA)
where:
Base-Base interactions energy: -798.058
where: short stacking energy: -318.565
Base-Backbone interact. energy: -0.814
local terms energy: -356.325905
where:
bonds (distance) C4'-P energy: -62.578
bonds (distance) P-C4' energy: -70.233
flat angles C4'-P-C4' energy: -76.576
flat angles P-C4'-P energy: -54.042
tors. eta vs tors. theta energy: -92.898
Dist. restrs. and SS energy: 1.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -1132.805503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.805503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.082877 (E_RNA)
where:
Base-Base interactions energy: -790.133
where: short stacking energy: -335.055
Base-Backbone interact. energy: -0.538
local terms energy: -345.211250
where:
bonds (distance) C4'-P energy: -63.752
bonds (distance) P-C4' energy: -73.038
flat angles C4'-P-C4' energy: -74.622
flat angles P-C4'-P energy: -42.102
tors. eta vs tors. theta energy: -91.698
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.800 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -1191.895040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.895040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.368860 (E_RNA)
where:
Base-Base interactions energy: -835.904
where: short stacking energy: -344.128
Base-Backbone interact. energy: -1.313
local terms energy: -355.152032
where:
bonds (distance) C4'-P energy: -42.942
bonds (distance) P-C4' energy: -77.719
flat angles C4'-P-C4' energy: -79.639
flat angles P-C4'-P energy: -49.158
tors. eta vs tors. theta energy: -105.694
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -972.232700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.232700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.646454 (E_RNA)
where:
Base-Base interactions energy: -677.770
where: short stacking energy: -295.715
Base-Backbone interact. energy: -0.133
local terms energy: -294.743609
where:
bonds (distance) C4'-P energy: -64.684
bonds (distance) P-C4' energy: -57.720
flat angles C4'-P-C4' energy: -63.077
flat angles P-C4'-P energy: -39.668
tors. eta vs tors. theta energy: -69.595
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -911.439372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.439372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.083799 (E_RNA)
where:
Base-Base interactions energy: -634.429
where: short stacking energy: -262.062
Base-Backbone interact. energy: -2.191
local terms energy: -275.464259
where:
bonds (distance) C4'-P energy: -55.669
bonds (distance) P-C4' energy: -66.401
flat angles C4'-P-C4' energy: -50.413
flat angles P-C4'-P energy: -38.133
tors. eta vs tors. theta energy: -64.847
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -829.182843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.182843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.464601 (E_RNA)
where:
Base-Base interactions energy: -557.086
where: short stacking energy: -245.815
Base-Backbone interact. energy: 1.640
local terms energy: -274.018499
where:
bonds (distance) C4'-P energy: -57.879
bonds (distance) P-C4' energy: -57.116
flat angles C4'-P-C4' energy: -63.886
flat angles P-C4'-P energy: -39.948
tors. eta vs tors. theta energy: -55.189
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -826.073909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.073909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.549292 (E_RNA)
where:
Base-Base interactions energy: -555.956
where: short stacking energy: -233.354
Base-Backbone interact. energy: 1.199
local terms energy: -273.308192
where:
bonds (distance) C4'-P energy: -51.587
bonds (distance) P-C4' energy: -60.783
flat angles C4'-P-C4' energy: -51.697
flat angles P-C4'-P energy: -49.785
tors. eta vs tors. theta energy: -59.456
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -787.210079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.210079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.858957 (E_RNA)
where:
Base-Base interactions energy: -542.775
where: short stacking energy: -232.594
Base-Backbone interact. energy: -0.822
local terms energy: -244.261161
where:
bonds (distance) C4'-P energy: -57.851
bonds (distance) P-C4' energy: -37.182
flat angles C4'-P-C4' energy: -70.106
flat angles P-C4'-P energy: -33.248
tors. eta vs tors. theta energy: -45.875
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -770.282137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.282137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.711911 (E_RNA)
where:
Base-Base interactions energy: -529.331
where: short stacking energy: -226.678
Base-Backbone interact. energy: -0.158
local terms energy: -242.223089
where:
bonds (distance) C4'-P energy: -53.846
bonds (distance) P-C4' energy: -48.929
flat angles C4'-P-C4' energy: -67.452
flat angles P-C4'-P energy: -23.196
tors. eta vs tors. theta energy: -48.800
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: 1, replica: 4
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -1277.508962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.508962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.952915 (E_RNA)
where:
Base-Base interactions energy: -915.218
where: short stacking energy: -352.999
Base-Backbone interact. energy: -1.678
local terms energy: -361.057359
where:
bonds (distance) C4'-P energy: -65.369
bonds (distance) P-C4' energy: -64.326
flat angles C4'-P-C4' energy: -75.911
flat angles P-C4'-P energy: -60.408
tors. eta vs tors. theta energy: -95.043
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -1134.745455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.745455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.135257 (E_RNA)
where:
Base-Base interactions energy: -799.914
where: short stacking energy: -335.685
Base-Backbone interact. energy: -1.663
local terms energy: -333.558361
where:
bonds (distance) C4'-P energy: -54.729
bonds (distance) P-C4' energy: -65.210
flat angles C4'-P-C4' energy: -69.923
flat angles P-C4'-P energy: -58.005
tors. eta vs tors. theta energy: -85.690
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -1202.621364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.621364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.890045 (E_RNA)
where:
Base-Base interactions energy: -863.050
where: short stacking energy: -355.257
Base-Backbone interact. energy: -1.949
local terms energy: -338.284305
where:
bonds (distance) C4'-P energy: -61.814
bonds (distance) P-C4' energy: -70.998
flat angles C4'-P-C4' energy: -64.116
flat angles P-C4'-P energy: -43.705
tors. eta vs tors. theta energy: -97.652
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -1115.693370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.693370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.179785 (E_RNA)
where:
Base-Base interactions energy: -747.470
where: short stacking energy: -313.738
Base-Backbone interact. energy: 0.752
local terms energy: -369.461207
where:
bonds (distance) C4'-P energy: -68.222
bonds (distance) P-C4' energy: -75.286
flat angles C4'-P-C4' energy: -77.670
flat angles P-C4'-P energy: -51.766
tors. eta vs tors. theta energy: -96.517
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -970.620931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.620931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.658481 (E_RNA)
where:
Base-Base interactions energy: -658.426
where: short stacking energy: -274.379
Base-Backbone interact. energy: -2.482
local terms energy: -310.750331
where:
bonds (distance) C4'-P energy: -57.060
bonds (distance) P-C4' energy: -66.933
flat angles C4'-P-C4' energy: -71.726
flat angles P-C4'-P energy: -43.073
tors. eta vs tors. theta energy: -71.959
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -900.384592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.384592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.723540 (E_RNA)
where:
Base-Base interactions energy: -617.097
where: short stacking energy: -247.818
Base-Backbone interact. energy: -1.314
local terms energy: -282.313083
where:
bonds (distance) C4'-P energy: -48.760
bonds (distance) P-C4' energy: -66.038
flat angles C4'-P-C4' energy: -57.109
flat angles P-C4'-P energy: -53.088
tors. eta vs tors. theta energy: -57.319
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -829.180193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.180193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.613376 (E_RNA)
where:
Base-Base interactions energy: -546.524
where: short stacking energy: -238.319
Base-Backbone interact. energy: -0.922
local terms energy: -282.188121
where:
bonds (distance) C4'-P energy: -65.067
bonds (distance) P-C4' energy: -71.444
flat angles C4'-P-C4' energy: -57.037
flat angles P-C4'-P energy: -30.109
tors. eta vs tors. theta energy: -58.530
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -805.550438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.550438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.715508 (E_RNA)
where:
Base-Base interactions energy: -539.411
where: short stacking energy: -256.964
Base-Backbone interact. energy: -0.372
local terms energy: -266.932360
where:
bonds (distance) C4'-P energy: -57.432
bonds (distance) P-C4' energy: -47.930
flat angles C4'-P-C4' energy: -67.800
flat angles P-C4'-P energy: -38.862
tors. eta vs tors. theta energy: -54.908
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -799.906257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.906257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.170446 (E_RNA)
where:
Base-Base interactions energy: -531.161
where: short stacking energy: -241.278
Base-Backbone interact. energy: -0.672
local terms energy: -269.337474
where:
bonds (distance) C4'-P energy: -50.105
bonds (distance) P-C4' energy: -51.488
flat angles C4'-P-C4' energy: -56.149
flat angles P-C4'-P energy: -43.938
tors. eta vs tors. theta energy: -67.656
Dist. restrs. and SS energy: 1.264 (S_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: 402
Temperature: 1.350000
Total energy: -823.363512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.363512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.366882 (E_RNA)
where:
Base-Base interactions energy: -554.781
where: short stacking energy: -243.534
Base-Backbone interact. energy: -1.068
local terms energy: -268.518109
where:
bonds (distance) C4'-P energy: -46.027
bonds (distance) P-C4' energy: -55.694
flat angles C4'-P-C4' energy: -61.602
flat angles P-C4'-P energy: -45.475
tors. eta vs tors. theta energy: -59.720
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: 1, replica: 4
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -1252.811904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.811904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.167485 (E_RNA)
where:
Base-Base interactions energy: -899.707
where: short stacking energy: -361.240
Base-Backbone interact. energy: -0.306
local terms energy: -353.153884
where:
bonds (distance) C4'-P energy: -60.432
bonds (distance) P-C4' energy: -72.832
flat angles C4'-P-C4' energy: -76.136
flat angles P-C4'-P energy: -50.944
tors. eta vs tors. theta energy: -92.810
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -1230.166079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.166079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.332713 (E_RNA)
where:
Base-Base interactions energy: -871.840
where: short stacking energy: -354.535
Base-Backbone interact. energy: -1.692
local terms energy: -356.800590
where:
bonds (distance) C4'-P energy: -60.947
bonds (distance) P-C4' energy: -62.794
flat angles C4'-P-C4' energy: -77.364
flat angles P-C4'-P energy: -51.638
tors. eta vs tors. theta energy: -104.058
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -1122.824822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.824822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.958793 (E_RNA)
where:
Base-Base interactions energy: -783.309
where: short stacking energy: -300.503
Base-Backbone interact. energy: -0.470
local terms energy: -339.179955
where:
bonds (distance) C4'-P energy: -59.448
bonds (distance) P-C4' energy: -65.184
flat angles C4'-P-C4' energy: -79.630
flat angles P-C4'-P energy: -52.778
tors. eta vs tors. theta energy: -82.140
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -1090.854398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.854398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.364344 (E_RNA)
where:
Base-Base interactions energy: -769.494
where: short stacking energy: -314.053
Base-Backbone interact. energy: 2.301
local terms energy: -324.171372
where:
bonds (distance) C4'-P energy: -58.798
bonds (distance) P-C4' energy: -56.692
flat angles C4'-P-C4' energy: -73.217
flat angles P-C4'-P energy: -51.315
tors. eta vs tors. theta energy: -84.150
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -962.673530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.673530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.177140 (E_RNA)
where:
Base-Base interactions energy: -648.281
where: short stacking energy: -270.779
Base-Backbone interact. energy: -2.610
local terms energy: -312.285754
where:
bonds (distance) C4'-P energy: -57.055
bonds (distance) P-C4' energy: -65.259
flat angles C4'-P-C4' energy: -73.193
flat angles P-C4'-P energy: -47.514
tors. eta vs tors. theta energy: -69.265
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -898.771688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.771688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.170212 (E_RNA)
where:
Base-Base interactions energy: -596.386
where: short stacking energy: -255.547
Base-Backbone interact. energy: -1.125
local terms energy: -301.658764
where:
bonds (distance) C4'-P energy: -75.363
bonds (distance) P-C4' energy: -52.470
flat angles C4'-P-C4' energy: -60.112
flat angles P-C4'-P energy: -53.638
tors. eta vs tors. theta energy: -60.076
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -892.335004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.335004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.856303 (E_RNA)
where:
Base-Base interactions energy: -617.038
where: short stacking energy: -256.840
Base-Backbone interact. energy: 6.303
local terms energy: -282.121502
where:
bonds (distance) C4'-P energy: -58.461
bonds (distance) P-C4' energy: -51.000
flat angles C4'-P-C4' energy: -72.305
flat angles P-C4'-P energy: -34.071
tors. eta vs tors. theta energy: -66.284
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -808.413100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.413100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.791762 (E_RNA)
where:
Base-Base interactions energy: -540.000
where: short stacking energy: -227.642
Base-Backbone interact. energy: -0.955
local terms energy: -267.836660
where:
bonds (distance) C4'-P energy: -55.843
bonds (distance) P-C4' energy: -60.078
flat angles C4'-P-C4' energy: -63.457
flat angles P-C4'-P energy: -38.204
tors. eta vs tors. theta energy: -50.255
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -776.669010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.669010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.307560 (E_RNA)
where:
Base-Base interactions energy: -527.107
where: short stacking energy: -215.241
Base-Backbone interact. energy: 0.402
local terms energy: -250.601978
where:
bonds (distance) C4'-P energy: -49.303
bonds (distance) P-C4' energy: -54.652
flat angles C4'-P-C4' energy: -57.381
flat angles P-C4'-P energy: -38.127
tors. eta vs tors. theta energy: -51.138
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -786.575124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.575124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.469612 (E_RNA)
where:
Base-Base interactions energy: -532.299
where: short stacking energy: -220.830
Base-Backbone interact. energy: 1.550
local terms energy: -256.720973
where:
bonds (distance) C4'-P energy: -53.495
bonds (distance) P-C4' energy: -52.031
flat angles C4'-P-C4' energy: -62.659
flat angles P-C4'-P energy: -40.463
tors. eta vs tors. theta energy: -48.074
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -1254.405187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.405187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.824025 (E_RNA)
where:
Base-Base interactions energy: -898.999
where: short stacking energy: -361.498
Base-Backbone interact. energy: 0.901
local terms energy: -356.725578
where:
bonds (distance) C4'-P energy: -61.377
bonds (distance) P-C4' energy: -70.797
flat angles C4'-P-C4' energy: -73.035
flat angles P-C4'-P energy: -53.857
tors. eta vs tors. theta energy: -97.660
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -1222.563127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.563127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.201894 (E_RNA)
where:
Base-Base interactions energy: -866.480
where: short stacking energy: -352.150
Base-Backbone interact. energy: 0.642
local terms energy: -357.363409
where:
bonds (distance) C4'-P energy: -58.189
bonds (distance) P-C4' energy: -67.366
flat angles C4'-P-C4' energy: -76.955
flat angles P-C4'-P energy: -55.841
tors. eta vs tors. theta energy: -99.012
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -1117.792627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.792627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.364001 (E_RNA)
where:
Base-Base interactions energy: -797.272
where: short stacking energy: -318.548
Base-Backbone interact. energy: -1.234
local terms energy: -319.858595
where:
bonds (distance) C4'-P energy: -63.608
bonds (distance) P-C4' energy: -45.004
flat angles C4'-P-C4' energy: -70.562
flat angles P-C4'-P energy: -52.078
tors. eta vs tors. theta energy: -88.606
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -1097.388868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.388868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.857595 (E_RNA)
where:
Base-Base interactions energy: -774.973
where: short stacking energy: -306.859
Base-Backbone interact. energy: 1.178
local terms energy: -324.061691
where:
bonds (distance) C4'-P energy: -65.093
bonds (distance) P-C4' energy: -57.621
flat angles C4'-P-C4' energy: -72.431
flat angles P-C4'-P energy: -42.931
tors. eta vs tors. theta energy: -85.985
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -1003.693909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.693909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.229825 (E_RNA)
where:
Base-Base interactions energy: -665.327
where: short stacking energy: -292.603
Base-Backbone interact. energy: -0.982
local terms energy: -337.920817
where:
bonds (distance) C4'-P energy: -62.626
bonds (distance) P-C4' energy: -66.753
flat angles C4'-P-C4' energy: -77.268
flat angles P-C4'-P energy: -49.846
tors. eta vs tors. theta energy: -81.427
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -917.756687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.756687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.268644 (E_RNA)
where:
Base-Base interactions energy: -608.621
where: short stacking energy: -272.541
Base-Backbone interact. energy: -1.148
local terms energy: -308.499248
where:
bonds (distance) C4'-P energy: -62.097
bonds (distance) P-C4' energy: -57.840
flat angles C4'-P-C4' energy: -74.603
flat angles P-C4'-P energy: -40.969
tors. eta vs tors. theta energy: -72.990
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -902.466161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.466161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.339447 (E_RNA)
where:
Base-Base interactions energy: -629.150
where: short stacking energy: -258.043
Base-Backbone interact. energy: -1.074
local terms energy: -274.257069
where:
bonds (distance) C4'-P energy: -49.222
bonds (distance) P-C4' energy: -54.901
flat angles C4'-P-C4' energy: -66.660
flat angles P-C4'-P energy: -38.955
tors. eta vs tors. theta energy: -64.519
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -793.499280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.499280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.273485 (E_RNA)
where:
Base-Base interactions energy: -522.610
where: short stacking energy: -235.215
Base-Backbone interact. energy: 0.381
local terms energy: -272.045221
where:
bonds (distance) C4'-P energy: -59.288
bonds (distance) P-C4' energy: -55.424
flat angles C4'-P-C4' energy: -63.959
flat angles P-C4'-P energy: -41.927
tors. eta vs tors. theta energy: -51.447
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -762.860288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.860288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.375430 (E_RNA)
where:
Base-Base interactions energy: -504.036
where: short stacking energy: -217.836
Base-Backbone interact. energy: 2.353
local terms energy: -264.692115
where:
bonds (distance) C4'-P energy: -51.142
bonds (distance) P-C4' energy: -55.994
flat angles C4'-P-C4' energy: -53.925
flat angles P-C4'-P energy: -47.066
tors. eta vs tors. theta energy: -56.564
Dist. restrs. and SS energy: 3.515 (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: 6
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -778.051639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.051639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.778197 (E_RNA)
where:
Base-Base interactions energy: -527.019
where: short stacking energy: -213.470
Base-Backbone interact. energy: 1.030
local terms energy: -253.789232
where:
bonds (distance) C4'-P energy: -62.099
bonds (distance) P-C4' energy: -48.378
flat angles C4'-P-C4' energy: -63.109
flat angles P-C4'-P energy: -40.736
tors. eta vs tors. theta energy: -39.467
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: 1, replica: 4
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -1253.475740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.475740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.691569 (E_RNA)
where:
Base-Base interactions energy: -919.173
where: short stacking energy: -368.336
Base-Backbone interact. energy: -1.496
local terms energy: -333.021956
where:
bonds (distance) C4'-P energy: -54.449
bonds (distance) P-C4' energy: -60.600
flat angles C4'-P-C4' energy: -73.439
flat angles P-C4'-P energy: -55.007
tors. eta vs tors. theta energy: -89.527
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -1214.520827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.520827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.561434 (E_RNA)
where:
Base-Base interactions energy: -871.545
where: short stacking energy: -357.945
Base-Backbone interact. energy: -1.816
local terms energy: -342.200623
where:
bonds (distance) C4'-P energy: -66.181
bonds (distance) P-C4' energy: -55.043
flat angles C4'-P-C4' energy: -70.872
flat angles P-C4'-P energy: -47.801
tors. eta vs tors. theta energy: -102.303
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -1141.884805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.884805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.391118 (E_RNA)
where:
Base-Base interactions energy: -807.432
where: short stacking energy: -344.457
Base-Backbone interact. energy: -1.939
local terms energy: -333.659354
where:
bonds (distance) C4'-P energy: -60.047
bonds (distance) P-C4' energy: -65.418
flat angles C4'-P-C4' energy: -68.025
flat angles P-C4'-P energy: -53.300
tors. eta vs tors. theta energy: -86.870
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -1099.462606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.462606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.078031 (E_RNA)
where:
Base-Base interactions energy: -763.489
where: short stacking energy: -321.961
Base-Backbone interact. energy: -1.268
local terms energy: -335.321628
where:
bonds (distance) C4'-P energy: -63.254
bonds (distance) P-C4' energy: -62.576
flat angles C4'-P-C4' energy: -76.837
flat angles P-C4'-P energy: -47.433
tors. eta vs tors. theta energy: -85.222
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -1007.317810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.317810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.569453 (E_RNA)
where:
Base-Base interactions energy: -689.313
where: short stacking energy: -296.271
Base-Backbone interact. energy: -1.389
local terms energy: -316.867732
where:
bonds (distance) C4'-P energy: -56.702
bonds (distance) P-C4' energy: -62.762
flat angles C4'-P-C4' energy: -70.987
flat angles P-C4'-P energy: -47.603
tors. eta vs tors. theta energy: -78.815
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -929.329325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.329325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.082005 (E_RNA)
where:
Base-Base interactions energy: -629.445
where: short stacking energy: -273.454
Base-Backbone interact. energy: -0.813
local terms energy: -300.261085
where:
bonds (distance) C4'-P energy: -52.879
bonds (distance) P-C4' energy: -66.345
flat angles C4'-P-C4' energy: -67.830
flat angles P-C4'-P energy: -39.795
tors. eta vs tors. theta energy: -73.411
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -852.417586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.417586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.387467 (E_RNA)
where:
Base-Base interactions energy: -566.928
where: short stacking energy: -256.580
Base-Backbone interact. energy: 4.971
local terms energy: -291.430415
where:
bonds (distance) C4'-P energy: -56.868
bonds (distance) P-C4' energy: -53.301
flat angles C4'-P-C4' energy: -63.351
flat angles P-C4'-P energy: -47.436
tors. eta vs tors. theta energy: -70.474
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -796.284714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.284714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.024800 (E_RNA)
where:
Base-Base interactions energy: -564.667
where: short stacking energy: -248.158
Base-Backbone interact. energy: 4.558
local terms energy: -236.915637
where:
bonds (distance) C4'-P energy: -31.281
bonds (distance) P-C4' energy: -60.557
flat angles C4'-P-C4' energy: -55.545
flat angles P-C4'-P energy: -40.658
tors. eta vs tors. theta energy: -48.875
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: 9, replica: 7
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -732.131214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.131214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.776697 (E_RNA)
where:
Base-Base interactions energy: -468.298
where: short stacking energy: -213.516
Base-Backbone interact. energy: 0.183
local terms energy: -267.661463
where:
bonds (distance) C4'-P energy: -56.380
bonds (distance) P-C4' energy: -58.388
flat angles C4'-P-C4' energy: -58.449
flat angles P-C4'-P energy: -41.189
tors. eta vs tors. theta energy: -53.255
Dist. restrs. and SS energy: 3.645 (S_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: 405
Temperature: 1.350000
Total energy: -780.849494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.849494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.300276 (E_RNA)
where:
Base-Base interactions energy: -515.887
where: short stacking energy: -212.505
Base-Backbone interact. energy: -0.080
local terms energy: -265.333458
where:
bonds (distance) C4'-P energy: -58.272
bonds (distance) P-C4' energy: -60.228
flat angles C4'-P-C4' energy: -53.270
flat angles P-C4'-P energy: -38.533
tors. eta vs tors. theta energy: -55.030
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -1267.099961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.099961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.495282 (E_RNA)
where:
Base-Base interactions energy: -921.745
where: short stacking energy: -344.115
Base-Backbone interact. energy: 6.919
local terms energy: -352.668715
where:
bonds (distance) C4'-P energy: -73.219
bonds (distance) P-C4' energy: -62.703
flat angles C4'-P-C4' energy: -74.391
flat angles P-C4'-P energy: -54.266
tors. eta vs tors. theta energy: -88.089
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: 10
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -1220.082119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.082119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.208556 (E_RNA)
where:
Base-Base interactions energy: -861.438
where: short stacking energy: -342.909
Base-Backbone interact. energy: -1.243
local terms energy: -357.527229
where:
bonds (distance) C4'-P energy: -69.537
bonds (distance) P-C4' energy: -57.844
flat angles C4'-P-C4' energy: -77.226
flat angles P-C4'-P energy: -55.653
tors. eta vs tors. theta energy: -97.267
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -1124.609679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.609679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.597456 (E_RNA)
where:
Base-Base interactions energy: -798.848
where: short stacking energy: -335.903
Base-Backbone interact. energy: -2.049
local terms energy: -325.873655
where:
bonds (distance) C4'-P energy: -61.490
bonds (distance) P-C4' energy: -63.170
flat angles C4'-P-C4' energy: -66.709
flat angles P-C4'-P energy: -44.427
tors. eta vs tors. theta energy: -90.078
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -1107.452587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.452587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.976258 (E_RNA)
where:
Base-Base interactions energy: -774.748
where: short stacking energy: -312.621
Base-Backbone interact. energy: -1.122
local terms energy: -332.106015
where:
bonds (distance) C4'-P energy: -60.335
bonds (distance) P-C4' energy: -67.970
flat angles C4'-P-C4' energy: -75.650
flat angles P-C4'-P energy: -49.568
tors. eta vs tors. theta energy: -78.582
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -1006.391888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.391888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.310117 (E_RNA)
where:
Base-Base interactions energy: -698.821
where: short stacking energy: -303.326
Base-Backbone interact. energy: 5.060
local terms energy: -313.549715
where:
bonds (distance) C4'-P energy: -53.626
bonds (distance) P-C4' energy: -60.665
flat angles C4'-P-C4' energy: -73.389
flat angles P-C4'-P energy: -44.417
tors. eta vs tors. theta energy: -81.453
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -948.624150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.624150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.902786 (E_RNA)
where:
Base-Base interactions energy: -651.055
where: short stacking energy: -272.377
Base-Backbone interact. energy: -0.825
local terms energy: -297.022498
where:
bonds (distance) C4'-P energy: -58.237
bonds (distance) P-C4' energy: -61.615
flat angles C4'-P-C4' energy: -62.782
flat angles P-C4'-P energy: -43.027
tors. eta vs tors. theta energy: -71.361
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -834.951030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.951030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.554665 (E_RNA)
where:
Base-Base interactions energy: -551.707
where: short stacking energy: -240.719
Base-Backbone interact. energy: -0.083
local terms energy: -283.765016
where:
bonds (distance) C4'-P energy: -51.208
bonds (distance) P-C4' energy: -65.271
flat angles C4'-P-C4' energy: -57.948
flat angles P-C4'-P energy: -40.321
tors. eta vs tors. theta energy: -69.017
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -799.427708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.427708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.513510 (E_RNA)
where:
Base-Base interactions energy: -548.180
where: short stacking energy: -239.128
Base-Backbone interact. energy: 2.594
local terms energy: -253.928207
where:
bonds (distance) C4'-P energy: -55.750
bonds (distance) P-C4' energy: -55.188
flat angles C4'-P-C4' energy: -59.682
flat angles P-C4'-P energy: -33.570
tors. eta vs tors. theta energy: -49.738
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -800.502523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.502523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.543542 (E_RNA)
where:
Base-Base interactions energy: -527.217
where: short stacking energy: -228.133
Base-Backbone interact. energy: 1.062
local terms energy: -275.387952
where:
bonds (distance) C4'-P energy: -56.476
bonds (distance) P-C4' energy: -60.249
flat angles C4'-P-C4' energy: -54.100
flat angles P-C4'-P energy: -47.909
tors. eta vs tors. theta energy: -56.654
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -731.051988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.051988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.449796 (E_RNA)
where:
Base-Base interactions energy: -477.838
where: short stacking energy: -201.301
Base-Backbone interact. energy: 0.194
local terms energy: -255.806166
where:
bonds (distance) C4'-P energy: -58.341
bonds (distance) P-C4' energy: -53.108
flat angles C4'-P-C4' energy: -58.248
flat angles P-C4'-P energy: -39.423
tors. eta vs tors. theta energy: -46.686
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: 1, replica: 4
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -1263.362529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.362529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.638829 (E_RNA)
where:
Base-Base interactions energy: -898.387
where: short stacking energy: -350.758
Base-Backbone interact. energy: -1.998
local terms energy: -363.254470
where:
bonds (distance) C4'-P energy: -61.720
bonds (distance) P-C4' energy: -71.596
flat angles C4'-P-C4' energy: -78.142
flat angles P-C4'-P energy: -58.805
tors. eta vs tors. theta energy: -92.991
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -1209.189529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.189529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.815764 (E_RNA)
where:
Base-Base interactions energy: -869.707
where: short stacking energy: -340.487
Base-Backbone interact. energy: -2.027
local terms energy: -338.082138
where:
bonds (distance) C4'-P energy: -68.944
bonds (distance) P-C4' energy: -60.638
flat angles C4'-P-C4' energy: -69.324
flat angles P-C4'-P energy: -46.987
tors. eta vs tors. theta energy: -92.190
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -1101.803215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.803215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.336707 (E_RNA)
where:
Base-Base interactions energy: -760.092
where: short stacking energy: -295.197
Base-Backbone interact. energy: 1.235
local terms energy: -343.479878
where:
bonds (distance) C4'-P energy: -64.286
bonds (distance) P-C4' energy: -68.806
flat angles C4'-P-C4' energy: -81.315
flat angles P-C4'-P energy: -47.617
tors. eta vs tors. theta energy: -81.457
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -1088.668882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.668882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.124848 (E_RNA)
where:
Base-Base interactions energy: -774.417
where: short stacking energy: -309.698
Base-Backbone interact. energy: -0.405
local terms energy: -314.302584
where:
bonds (distance) C4'-P energy: -59.229
bonds (distance) P-C4' energy: -61.004
flat angles C4'-P-C4' energy: -63.486
flat angles P-C4'-P energy: -51.793
tors. eta vs tors. theta energy: -78.791
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -1029.595133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.595133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.081718 (E_RNA)
where:
Base-Base interactions energy: -707.976
where: short stacking energy: -321.587
Base-Backbone interact. energy: -0.333
local terms energy: -321.772685
where:
bonds (distance) C4'-P energy: -52.657
bonds (distance) P-C4' energy: -59.135
flat angles C4'-P-C4' energy: -77.654
flat angles P-C4'-P energy: -44.741
tors. eta vs tors. theta energy: -87.586
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -956.410467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.410467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.197969 (E_RNA)
where:
Base-Base interactions energy: -661.780
where: short stacking energy: -285.587
Base-Backbone interact. energy: -2.011
local terms energy: -293.406358
where:
bonds (distance) C4'-P energy: -47.678
bonds (distance) P-C4' energy: -58.826
flat angles C4'-P-C4' energy: -63.501
flat angles P-C4'-P energy: -47.774
tors. eta vs tors. theta energy: -75.629
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -861.119913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.119913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.831274 (E_RNA)
where:
Base-Base interactions energy: -586.568
where: short stacking energy: -247.969
Base-Backbone interact. energy: 5.258
local terms energy: -281.337863
where:
bonds (distance) C4'-P energy: -52.148
bonds (distance) P-C4' energy: -66.690
flat angles C4'-P-C4' energy: -63.073
flat angles P-C4'-P energy: -40.988
tors. eta vs tors. theta energy: -58.439
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -794.155094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.155094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.589993 (E_RNA)
where:
Base-Base interactions energy: -553.116
where: short stacking energy: -246.185
Base-Backbone interact. energy: 1.308
local terms energy: -242.781889
where:
bonds (distance) C4'-P energy: -45.280
bonds (distance) P-C4' energy: -48.444
flat angles C4'-P-C4' energy: -59.356
flat angles P-C4'-P energy: -46.555
tors. eta vs tors. theta energy: -43.147
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -783.701281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.701281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.150431 (E_RNA)
where:
Base-Base interactions energy: -535.144
where: short stacking energy: -227.005
Base-Backbone interact. energy: -0.235
local terms energy: -248.771135
where:
bonds (distance) C4'-P energy: -40.809
bonds (distance) P-C4' energy: -62.907
flat angles C4'-P-C4' energy: -59.138
flat angles P-C4'-P energy: -36.769
tors. eta vs tors. theta energy: -49.149
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -751.147462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.147462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.241109 (E_RNA)
where:
Base-Base interactions energy: -512.955
where: short stacking energy: -219.024
Base-Backbone interact. energy: -1.575
local terms energy: -237.711690
where:
bonds (distance) C4'-P energy: -53.914
bonds (distance) P-C4' energy: -38.150
flat angles C4'-P-C4' energy: -63.507
flat angles P-C4'-P energy: -31.615
tors. eta vs tors. theta energy: -50.525
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -1246.028321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.028321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.519417 (E_RNA)
where:
Base-Base interactions energy: -887.944
where: short stacking energy: -347.390
Base-Backbone interact. energy: -0.667
local terms energy: -358.026650
where:
bonds (distance) C4'-P energy: -75.152
bonds (distance) P-C4' energy: -66.450
flat angles C4'-P-C4' energy: -71.081
flat angles P-C4'-P energy: -51.200
tors. eta vs tors. theta energy: -94.143
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -1211.487269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.487269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.127782 (E_RNA)
where:
Base-Base interactions energy: -873.475
where: short stacking energy: -353.239
Base-Backbone interact. energy: 2.912
local terms energy: -341.564476
where:
bonds (distance) C4'-P energy: -52.752
bonds (distance) P-C4' energy: -65.679
flat angles C4'-P-C4' energy: -73.537
flat angles P-C4'-P energy: -51.721
tors. eta vs tors. theta energy: -97.875
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -1121.680167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.680167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.163987 (E_RNA)
where:
Base-Base interactions energy: -780.759
where: short stacking energy: -321.492
Base-Backbone interact. energy: -0.764
local terms energy: -340.641477
where:
bonds (distance) C4'-P energy: -61.894
bonds (distance) P-C4' energy: -68.843
flat angles C4'-P-C4' energy: -78.335
flat angles P-C4'-P energy: -44.919
tors. eta vs tors. theta energy: -86.651
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -1117.089110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.089110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.833920 (E_RNA)
where:
Base-Base interactions energy: -780.494
where: short stacking energy: -335.913
Base-Backbone interact. energy: -1.038
local terms energy: -336.301553
where:
bonds (distance) C4'-P energy: -60.086
bonds (distance) P-C4' energy: -64.718
flat angles C4'-P-C4' energy: -72.974
flat angles P-C4'-P energy: -45.725
tors. eta vs tors. theta energy: -92.798
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -1037.805525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.805525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.443379 (E_RNA)
where:
Base-Base interactions energy: -695.455
where: short stacking energy: -298.882
Base-Backbone interact. energy: 0.146
local terms energy: -343.133822
where:
bonds (distance) C4'-P energy: -67.973
bonds (distance) P-C4' energy: -68.478
flat angles C4'-P-C4' energy: -72.829
flat angles P-C4'-P energy: -49.392
tors. eta vs tors. theta energy: -84.462
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -963.249453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.249453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.935401 (E_RNA)
where:
Base-Base interactions energy: -671.624
where: short stacking energy: -282.067
Base-Backbone interact. energy: -0.449
local terms energy: -291.861609
where:
bonds (distance) C4'-P energy: -53.728
bonds (distance) P-C4' energy: -57.221
flat angles C4'-P-C4' energy: -63.842
flat angles P-C4'-P energy: -41.188
tors. eta vs tors. theta energy: -75.882
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -846.928429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.928429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.925865 (E_RNA)
where:
Base-Base interactions energy: -575.372
where: short stacking energy: -240.785
Base-Backbone interact. energy: -0.353
local terms energy: -272.201025
where:
bonds (distance) C4'-P energy: -61.274
bonds (distance) P-C4' energy: -55.300
flat angles C4'-P-C4' energy: -59.958
flat angles P-C4'-P energy: -43.618
tors. eta vs tors. theta energy: -52.051
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -837.953281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.953281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.770820 (E_RNA)
where:
Base-Base interactions energy: -560.775
where: short stacking energy: -235.464
Base-Backbone interact. energy: -1.097
local terms energy: -276.899174
where:
bonds (distance) C4'-P energy: -56.413
bonds (distance) P-C4' energy: -63.862
flat angles C4'-P-C4' energy: -60.450
flat angles P-C4'-P energy: -41.185
tors. eta vs tors. theta energy: -54.989
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -780.011208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.011208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.448809 (E_RNA)
where:
Base-Base interactions energy: -530.983
where: short stacking energy: -229.741
Base-Backbone interact. energy: -2.412
local terms energy: -247.054649
where:
bonds (distance) C4'-P energy: -49.566
bonds (distance) P-C4' energy: -46.900
flat angles C4'-P-C4' energy: -64.108
flat angles P-C4'-P energy: -38.033
tors. eta vs tors. theta energy: -48.447
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -750.662728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.662728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.570492 (E_RNA)
where:
Base-Base interactions energy: -523.048
where: short stacking energy: -217.148
Base-Backbone interact. energy: 3.715
local terms energy: -232.237165
where:
bonds (distance) C4'-P energy: -50.475
bonds (distance) P-C4' energy: -38.731
flat angles C4'-P-C4' energy: -63.083
flat angles P-C4'-P energy: -31.894
tors. eta vs tors. theta energy: -48.055
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -1268.248157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.248157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.593435 (E_RNA)
where:
Base-Base interactions energy: -907.967
where: short stacking energy: -363.328
Base-Backbone interact. energy: -1.683
local terms energy: -359.593027
where:
bonds (distance) C4'-P energy: -69.518
bonds (distance) P-C4' energy: -67.111
flat angles C4'-P-C4' energy: -79.720
flat angles P-C4'-P energy: -46.383
tors. eta vs tors. theta energy: -96.861
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -1241.066134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.066134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.559390 (E_RNA)
where:
Base-Base interactions energy: -870.487
where: short stacking energy: -336.641
Base-Backbone interact. energy: -2.617
local terms energy: -368.456014
where:
bonds (distance) C4'-P energy: -70.180
bonds (distance) P-C4' energy: -78.351
flat angles C4'-P-C4' energy: -78.473
flat angles P-C4'-P energy: -47.780
tors. eta vs tors. theta energy: -93.672
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -1151.490437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.490437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.707432 (E_RNA)
where:
Base-Base interactions energy: -808.037
where: short stacking energy: -332.407
Base-Backbone interact. energy: 2.952
local terms energy: -346.622754
where:
bonds (distance) C4'-P energy: -68.832
bonds (distance) P-C4' energy: -52.771
flat angles C4'-P-C4' energy: -80.430
flat angles P-C4'-P energy: -58.326
tors. eta vs tors. theta energy: -86.264
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -1107.920313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.920313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.388658 (E_RNA)
where:
Base-Base interactions energy: -793.737
where: short stacking energy: -321.064
Base-Backbone interact. energy: -0.799
local terms energy: -313.852883
where:
bonds (distance) C4'-P energy: -62.682
bonds (distance) P-C4' energy: -47.345
flat angles C4'-P-C4' energy: -73.307
flat angles P-C4'-P energy: -44.221
tors. eta vs tors. theta energy: -86.297
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -1025.542148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.542148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.978417 (E_RNA)
where:
Base-Base interactions energy: -707.142
where: short stacking energy: -313.541
Base-Backbone interact. energy: -0.143
local terms energy: -318.693714
where:
bonds (distance) C4'-P energy: -59.068
bonds (distance) P-C4' energy: -55.709
flat angles C4'-P-C4' energy: -75.755
flat angles P-C4'-P energy: -46.359
tors. eta vs tors. theta energy: -81.803
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -949.543335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.543335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.179975 (E_RNA)
where:
Base-Base interactions energy: -636.193
where: short stacking energy: -259.655
Base-Backbone interact. energy: -0.217
local terms energy: -313.770144
where:
bonds (distance) C4'-P energy: -71.099
bonds (distance) P-C4' energy: -62.104
flat angles C4'-P-C4' energy: -67.275
flat angles P-C4'-P energy: -44.751
tors. eta vs tors. theta energy: -68.542
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -826.626114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.626114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.255149 (E_RNA)
where:
Base-Base interactions energy: -563.767
where: short stacking energy: -246.896
Base-Backbone interact. energy: 1.151
local terms energy: -264.639768
where:
bonds (distance) C4'-P energy: -61.134
bonds (distance) P-C4' energy: -51.716
flat angles C4'-P-C4' energy: -66.299
flat angles P-C4'-P energy: -30.224
tors. eta vs tors. theta energy: -55.267
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -809.049373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.049373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.515572 (E_RNA)
where:
Base-Base interactions energy: -554.315
where: short stacking energy: -242.377
Base-Backbone interact. energy: -1.515
local terms energy: -254.686043
where:
bonds (distance) C4'-P energy: -51.349
bonds (distance) P-C4' energy: -48.179
flat angles C4'-P-C4' energy: -58.003
flat angles P-C4'-P energy: -40.013
tors. eta vs tors. theta energy: -57.142
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: 9, replica: 7
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -807.773611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.773611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.969031 (E_RNA)
where:
Base-Base interactions energy: -551.752
where: short stacking energy: -251.592
Base-Backbone interact. energy: -1.190
local terms energy: -255.027012
where:
bonds (distance) C4'-P energy: -54.553
bonds (distance) P-C4' energy: -44.957
flat angles C4'-P-C4' energy: -46.923
flat angles P-C4'-P energy: -43.737
tors. eta vs tors. theta energy: -64.856
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -751.440208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.440208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.710099 (E_RNA)
where:
Base-Base interactions energy: -502.848
where: short stacking energy: -213.114
Base-Backbone interact. energy: -1.705
local terms energy: -248.157524
where:
bonds (distance) C4'-P energy: -53.076
bonds (distance) P-C4' energy: -59.943
flat angles C4'-P-C4' energy: -67.741
flat angles P-C4'-P energy: -21.810
tors. eta vs tors. theta energy: -45.588
Dist. restrs. and SS energy: 1.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -1259.586453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.586453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.137516 (E_RNA)
where:
Base-Base interactions energy: -893.369
where: short stacking energy: -359.663
Base-Backbone interact. energy: 0.206
local terms energy: -367.353546
where:
bonds (distance) C4'-P energy: -67.993
bonds (distance) P-C4' energy: -76.654
flat angles C4'-P-C4' energy: -79.172
flat angles P-C4'-P energy: -47.669
tors. eta vs tors. theta energy: -95.865
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -1219.449721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.449721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.689523 (E_RNA)
where:
Base-Base interactions energy: -871.083
where: short stacking energy: -345.519
Base-Backbone interact. energy: -0.253
local terms energy: -348.353943
where:
bonds (distance) C4'-P energy: -66.658
bonds (distance) P-C4' energy: -65.981
flat angles C4'-P-C4' energy: -73.393
flat angles P-C4'-P energy: -49.362
tors. eta vs tors. theta energy: -92.960
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -1140.342134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.342134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.487385 (E_RNA)
where:
Base-Base interactions energy: -812.256
where: short stacking energy: -322.381
Base-Backbone interact. energy: 0.399
local terms energy: -328.630112
where:
bonds (distance) C4'-P energy: -56.313
bonds (distance) P-C4' energy: -60.139
flat angles C4'-P-C4' energy: -73.907
flat angles P-C4'-P energy: -49.239
tors. eta vs tors. theta energy: -89.032
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -1103.205881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.205881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.446554 (E_RNA)
where:
Base-Base interactions energy: -775.511
where: short stacking energy: -329.378
Base-Backbone interact. energy: -0.361
local terms energy: -327.574339
where:
bonds (distance) C4'-P energy: -49.777
bonds (distance) P-C4' energy: -64.869
flat angles C4'-P-C4' energy: -69.939
flat angles P-C4'-P energy: -57.917
tors. eta vs tors. theta energy: -85.073
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -995.018533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.018533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.783759 (E_RNA)
where:
Base-Base interactions energy: -686.331
where: short stacking energy: -285.942
Base-Backbone interact. energy: -0.983
local terms energy: -308.469474
where:
bonds (distance) C4'-P energy: -58.636
bonds (distance) P-C4' energy: -64.679
flat angles C4'-P-C4' energy: -65.904
flat angles P-C4'-P energy: -47.622
tors. eta vs tors. theta energy: -71.628
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -981.559760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.559760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.018441 (E_RNA)
where:
Base-Base interactions energy: -672.069
where: short stacking energy: -282.790
Base-Backbone interact. energy: -1.322
local terms energy: -309.627213
where:
bonds (distance) C4'-P energy: -53.248
bonds (distance) P-C4' energy: -63.294
flat angles C4'-P-C4' energy: -70.670
flat angles P-C4'-P energy: -48.249
tors. eta vs tors. theta energy: -74.167
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: 7, replica: 1
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -842.931082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.931082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.009681 (E_RNA)
where:
Base-Base interactions energy: -569.378
where: short stacking energy: -252.420
Base-Backbone interact. energy: 3.043
local terms energy: -277.674123
where:
bonds (distance) C4'-P energy: -57.718
bonds (distance) P-C4' energy: -55.688
flat angles C4'-P-C4' energy: -58.135
flat angles P-C4'-P energy: -46.975
tors. eta vs tors. theta energy: -59.159
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -840.837532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.837532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.744676 (E_RNA)
where:
Base-Base interactions energy: -561.841
where: short stacking energy: -253.539
Base-Backbone interact. energy: 0.667
local terms energy: -280.570556
where:
bonds (distance) C4'-P energy: -54.558
bonds (distance) P-C4' energy: -69.145
flat angles C4'-P-C4' energy: -60.137
flat angles P-C4'-P energy: -42.188
tors. eta vs tors. theta energy: -54.543
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -783.047781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.047781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.326281 (E_RNA)
where:
Base-Base interactions energy: -520.982
where: short stacking energy: -222.625
Base-Backbone interact. energy: 3.259
local terms energy: -265.602608
where:
bonds (distance) C4'-P energy: -49.698
bonds (distance) P-C4' energy: -64.561
flat angles C4'-P-C4' energy: -59.043
flat angles P-C4'-P energy: -34.639
tors. eta vs tors. theta energy: -57.662
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -791.988376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.988376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.179238 (E_RNA)
where:
Base-Base interactions energy: -545.112
where: short stacking energy: -238.945
Base-Backbone interact. energy: -0.529
local terms energy: -247.538376
where:
bonds (distance) C4'-P energy: -62.236
bonds (distance) P-C4' energy: -49.092
flat angles C4'-P-C4' energy: -49.550
flat angles P-C4'-P energy: -34.617
tors. eta vs tors. theta energy: -52.043
Dist. restrs. and SS energy: 1.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -1277.561752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.561752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.081385 (E_RNA)
where:
Base-Base interactions energy: -911.281
where: short stacking energy: -376.551
Base-Backbone interact. energy: -0.610
local terms energy: -366.234661
where:
bonds (distance) C4'-P energy: -59.539
bonds (distance) P-C4' energy: -73.614
flat angles C4'-P-C4' energy: -78.480
flat angles P-C4'-P energy: -54.198
tors. eta vs tors. theta energy: -100.404
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -1222.322278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.322278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.771294 (E_RNA)
where:
Base-Base interactions energy: -857.975
where: short stacking energy: -343.496
Base-Backbone interact. energy: 1.073
local terms energy: -365.869189
where:
bonds (distance) C4'-P energy: -70.225
bonds (distance) P-C4' energy: -62.323
flat angles C4'-P-C4' energy: -76.059
flat angles P-C4'-P energy: -57.613
tors. eta vs tors. theta energy: -99.650
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -1138.915996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.915996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.580184 (E_RNA)
where:
Base-Base interactions energy: -790.614
where: short stacking energy: -333.406
Base-Backbone interact. energy: -1.496
local terms energy: -347.471049
where:
bonds (distance) C4'-P energy: -60.222
bonds (distance) P-C4' energy: -69.828
flat angles C4'-P-C4' energy: -72.874
flat angles P-C4'-P energy: -51.814
tors. eta vs tors. theta energy: -92.732
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -1167.806661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.806661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.093834 (E_RNA)
where:
Base-Base interactions energy: -813.044
where: short stacking energy: -330.832
Base-Backbone interact. energy: -0.758
local terms energy: -354.291574
where:
bonds (distance) C4'-P energy: -69.720
bonds (distance) P-C4' energy: -70.337
flat angles C4'-P-C4' energy: -74.262
flat angles P-C4'-P energy: -52.280
tors. eta vs tors. theta energy: -87.692
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -982.672328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.672328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.982016 (E_RNA)
where:
Base-Base interactions energy: -678.563
where: short stacking energy: -287.200
Base-Backbone interact. energy: -1.181
local terms energy: -303.238033
where:
bonds (distance) C4'-P energy: -54.266
bonds (distance) P-C4' energy: -68.742
flat angles C4'-P-C4' energy: -68.164
flat angles P-C4'-P energy: -39.719
tors. eta vs tors. theta energy: -72.347
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -954.550121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.550121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.269473 (E_RNA)
where:
Base-Base interactions energy: -664.088
where: short stacking energy: -276.385
Base-Backbone interact. energy: -1.927
local terms energy: -291.821378
where:
bonds (distance) C4'-P energy: -38.770
bonds (distance) P-C4' energy: -70.123
flat angles C4'-P-C4' energy: -71.079
flat angles P-C4'-P energy: -50.035
tors. eta vs tors. theta energy: -61.814
Dist. restrs. and SS energy: 1.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -838.677641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.677641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.556610 (E_RNA)
where:
Base-Base interactions energy: -566.997
where: short stacking energy: -256.573
Base-Backbone interact. energy: -1.684
local terms energy: -270.875619
where:
bonds (distance) C4'-P energy: -50.059
bonds (distance) P-C4' energy: -63.692
flat angles C4'-P-C4' energy: -61.460
flat angles P-C4'-P energy: -40.827
tors. eta vs tors. theta energy: -54.838
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -825.456830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.456830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.233286 (E_RNA)
where:
Base-Base interactions energy: -560.584
where: short stacking energy: -253.506
Base-Backbone interact. energy: 3.806
local terms energy: -269.454965
where:
bonds (distance) C4'-P energy: -51.516
bonds (distance) P-C4' energy: -52.682
flat angles C4'-P-C4' energy: -71.166
flat angles P-C4'-P energy: -41.324
tors. eta vs tors. theta energy: -52.767
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -775.733287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.733287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.331985 (E_RNA)
where:
Base-Base interactions energy: -525.011
where: short stacking energy: -222.655
Base-Backbone interact. energy: -2.127
local terms energy: -249.268834
where:
bonds (distance) C4'-P energy: -50.214
bonds (distance) P-C4' energy: -45.563
flat angles C4'-P-C4' energy: -61.467
flat angles P-C4'-P energy: -46.719
tors. eta vs tors. theta energy: -45.306
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -770.271750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.271750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.775275 (E_RNA)
where:
Base-Base interactions energy: -535.631
where: short stacking energy: -238.847
Base-Backbone interact. energy: -1.461
local terms energy: -235.924157
where:
bonds (distance) C4'-P energy: -47.939
bonds (distance) P-C4' energy: -38.706
flat angles C4'-P-C4' energy: -53.628
flat angles P-C4'-P energy: -39.976
tors. eta vs tors. theta energy: -55.676
Dist. restrs. and SS energy: 2.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -1268.456150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.456150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.992691 (E_RNA)
where:
Base-Base interactions energy: -918.554
where: short stacking energy: -359.489
Base-Backbone interact. energy: -1.829
local terms energy: -348.723916
where:
bonds (distance) C4'-P energy: -61.050
bonds (distance) P-C4' energy: -62.166
flat angles C4'-P-C4' energy: -80.304
flat angles P-C4'-P energy: -45.693
tors. eta vs tors. theta energy: -99.512
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -1232.113734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.113734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.650909 (E_RNA)
where:
Base-Base interactions energy: -881.180
where: short stacking energy: -366.957
Base-Backbone interact. energy: 2.567
local terms energy: -354.038484
where:
bonds (distance) C4'-P energy: -54.359
bonds (distance) P-C4' energy: -64.986
flat angles C4'-P-C4' energy: -79.174
flat angles P-C4'-P energy: -47.856
tors. eta vs tors. theta energy: -107.663
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -1139.856011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.856011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.454231 (E_RNA)
where:
Base-Base interactions energy: -805.729
where: short stacking energy: -327.245
Base-Backbone interact. energy: -0.175
local terms energy: -334.550901
where:
bonds (distance) C4'-P energy: -57.327
bonds (distance) P-C4' energy: -65.802
flat angles C4'-P-C4' energy: -70.399
flat angles P-C4'-P energy: -51.315
tors. eta vs tors. theta energy: -89.708
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -1140.364803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.364803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.699507 (E_RNA)
where:
Base-Base interactions energy: -795.453
where: short stacking energy: -342.140
Base-Backbone interact. energy: -0.952
local terms energy: -344.293899
where:
bonds (distance) C4'-P energy: -62.181
bonds (distance) P-C4' energy: -58.903
flat angles C4'-P-C4' energy: -76.030
flat angles P-C4'-P energy: -49.965
tors. eta vs tors. theta energy: -97.215
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -978.083150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.083150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.511058 (E_RNA)
where:
Base-Base interactions energy: -660.431
where: short stacking energy: -301.697
Base-Backbone interact. energy: -0.181
local terms energy: -318.899837
where:
bonds (distance) C4'-P energy: -67.853
bonds (distance) P-C4' energy: -58.251
flat angles C4'-P-C4' energy: -71.494
flat angles P-C4'-P energy: -35.987
tors. eta vs tors. theta energy: -85.315
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -979.185478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.185478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.222882 (E_RNA)
where:
Base-Base interactions energy: -692.386
where: short stacking energy: -277.470
Base-Backbone interact. energy: -1.802
local terms energy: -285.499109
where:
bonds (distance) C4'-P energy: -39.451
bonds (distance) P-C4' energy: -47.660
flat angles C4'-P-C4' energy: -66.233
flat angles P-C4'-P energy: -54.655
tors. eta vs tors. theta energy: -77.500
Dist. restrs. and SS energy: 0.037 (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: 6
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -828.644141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.644141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.430902 (E_RNA)
where:
Base-Base interactions energy: -559.485
where: short stacking energy: -249.929
Base-Backbone interact. energy: -2.394
local terms energy: -268.552720
where:
bonds (distance) C4'-P energy: -55.337
bonds (distance) P-C4' energy: -51.792
flat angles C4'-P-C4' energy: -67.382
flat angles P-C4'-P energy: -44.300
tors. eta vs tors. theta energy: -49.742
Dist. restrs. and SS energy: 1.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -822.949518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.949518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.947690 (E_RNA)
where:
Base-Base interactions energy: -531.148
where: short stacking energy: -239.283
Base-Backbone interact. energy: -0.730
local terms energy: -292.069694
where:
bonds (distance) C4'-P energy: -59.776
bonds (distance) P-C4' energy: -58.508
flat angles C4'-P-C4' energy: -68.344
flat angles P-C4'-P energy: -43.725
tors. eta vs tors. theta energy: -61.717
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: 9, replica: 8
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -789.107172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.107172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.611869 (E_RNA)
where:
Base-Base interactions energy: -521.670
where: short stacking energy: -218.477
Base-Backbone interact. energy: -0.605
local terms energy: -267.337087
where:
bonds (distance) C4'-P energy: -55.242
bonds (distance) P-C4' energy: -61.120
flat angles C4'-P-C4' energy: -67.469
flat angles P-C4'-P energy: -37.690
tors. eta vs tors. theta energy: -45.815
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -759.992520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.992520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.010554 (E_RNA)
where:
Base-Base interactions energy: -514.638
where: short stacking energy: -221.495
Base-Backbone interact. energy: -2.719
local terms energy: -243.653568
where:
bonds (distance) C4'-P energy: -47.381
bonds (distance) P-C4' energy: -54.732
flat angles C4'-P-C4' energy: -53.496
flat angles P-C4'-P energy: -35.702
tors. eta vs tors. theta energy: -52.343
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -1287.921203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.921203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.174289 (E_RNA)
where:
Base-Base interactions energy: -915.045
where: short stacking energy: -368.283
Base-Backbone interact. energy: -2.323
local terms energy: -370.806700
where:
bonds (distance) C4'-P energy: -65.740
bonds (distance) P-C4' energy: -73.887
flat angles C4'-P-C4' energy: -75.974
flat angles P-C4'-P energy: -56.112
tors. eta vs tors. theta energy: -99.093
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -1236.336400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.336400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.819652 (E_RNA)
where:
Base-Base interactions energy: -884.316
where: short stacking energy: -361.165
Base-Backbone interact. energy: -1.610
local terms energy: -350.894132
where:
bonds (distance) C4'-P energy: -71.426
bonds (distance) P-C4' energy: -55.991
flat angles C4'-P-C4' energy: -73.720
flat angles P-C4'-P energy: -47.760
tors. eta vs tors. theta energy: -101.997
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -1144.421960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.421960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.977752 (E_RNA)
where:
Base-Base interactions energy: -813.318
where: short stacking energy: -349.715
Base-Backbone interact. energy: -0.899
local terms energy: -330.761271
where:
bonds (distance) C4'-P energy: -54.822
bonds (distance) P-C4' energy: -60.286
flat angles C4'-P-C4' energy: -72.794
flat angles P-C4'-P energy: -51.543
tors. eta vs tors. theta energy: -91.317
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -1109.652527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.652527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.350428 (E_RNA)
where:
Base-Base interactions energy: -775.689
where: short stacking energy: -306.397
Base-Backbone interact. energy: -1.065
local terms energy: -333.595731
where:
bonds (distance) C4'-P energy: -53.731
bonds (distance) P-C4' energy: -67.569
flat angles C4'-P-C4' energy: -72.245
flat angles P-C4'-P energy: -50.874
tors. eta vs tors. theta energy: -89.177
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -1018.290120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.290120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.080193 (E_RNA)
where:
Base-Base interactions energy: -690.927
where: short stacking energy: -299.855
Base-Backbone interact. energy: -0.550
local terms energy: -327.603423
where:
bonds (distance) C4'-P energy: -70.242
bonds (distance) P-C4' energy: -63.970
flat angles C4'-P-C4' energy: -74.984
flat angles P-C4'-P energy: -44.864
tors. eta vs tors. theta energy: -73.544
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -1000.348774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.348774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.805522 (E_RNA)
where:
Base-Base interactions energy: -694.201
where: short stacking energy: -295.638
Base-Backbone interact. energy: -0.225
local terms energy: -306.379645
where:
bonds (distance) C4'-P energy: -51.611
bonds (distance) P-C4' energy: -62.831
flat angles C4'-P-C4' energy: -70.115
flat angles P-C4'-P energy: -42.359
tors. eta vs tors. theta energy: -79.463
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -836.248871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.248871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.534343 (E_RNA)
where:
Base-Base interactions energy: -557.968
where: short stacking energy: -257.748
Base-Backbone interact. energy: 3.194
local terms energy: -281.760407
where:
bonds (distance) C4'-P energy: -60.518
bonds (distance) P-C4' energy: -54.176
flat angles C4'-P-C4' energy: -72.303
flat angles P-C4'-P energy: -41.154
tors. eta vs tors. theta energy: -53.609
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -828.152716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.152716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.381210 (E_RNA)
where:
Base-Base interactions energy: -554.240
where: short stacking energy: -246.951
Base-Backbone interact. energy: -1.549
local terms energy: -274.592024
where:
bonds (distance) C4'-P energy: -69.941
bonds (distance) P-C4' energy: -52.472
flat angles C4'-P-C4' energy: -61.336
flat angles P-C4'-P energy: -40.239
tors. eta vs tors. theta energy: -50.604
Dist. restrs. and SS energy: 2.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -768.757277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.757277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.152634 (E_RNA)
where:
Base-Base interactions energy: -527.339
where: short stacking energy: -218.382
Base-Backbone interact. energy: 2.270
local terms energy: -244.083476
where:
bonds (distance) C4'-P energy: -54.681
bonds (distance) P-C4' energy: -46.473
flat angles C4'-P-C4' energy: -68.305
flat angles P-C4'-P energy: -31.140
tors. eta vs tors. theta energy: -43.486
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: 10, replica: 7
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -754.294876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.294876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.586594 (E_RNA)
where:
Base-Base interactions energy: -509.068
where: short stacking energy: -210.763
Base-Backbone interact. energy: -1.359
local terms energy: -245.159213
where:
bonds (distance) C4'-P energy: -56.831
bonds (distance) P-C4' energy: -58.832
flat angles C4'-P-C4' energy: -47.635
flat angles P-C4'-P energy: -29.774
tors. eta vs tors. theta energy: -52.087
Dist. restrs. and SS energy: 1.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -1289.804730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.804730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.044442 (E_RNA)
where:
Base-Base interactions energy: -917.857
where: short stacking energy: -362.926
Base-Backbone interact. energy: 1.215
local terms energy: -373.402176
where:
bonds (distance) C4'-P energy: -64.390
bonds (distance) P-C4' energy: -72.446
flat angles C4'-P-C4' energy: -80.099
flat angles P-C4'-P energy: -56.078
tors. eta vs tors. theta energy: -100.390
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -1237.146068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.146068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.541947 (E_RNA)
where:
Base-Base interactions energy: -868.592
where: short stacking energy: -346.904
Base-Backbone interact. energy: -0.576
local terms energy: -368.373304
where:
bonds (distance) C4'-P energy: -62.849
bonds (distance) P-C4' energy: -78.991
flat angles C4'-P-C4' energy: -76.358
flat angles P-C4'-P energy: -48.744
tors. eta vs tors. theta energy: -101.431
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -1123.947246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.947246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.662380 (E_RNA)
where:
Base-Base interactions energy: -785.551
where: short stacking energy: -329.937
Base-Backbone interact. energy: -0.346
local terms energy: -338.765034
where:
bonds (distance) C4'-P energy: -62.896
bonds (distance) P-C4' energy: -66.981
flat angles C4'-P-C4' energy: -70.285
flat angles P-C4'-P energy: -39.620
tors. eta vs tors. theta energy: -98.983
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -1104.890127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.890127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.397725 (E_RNA)
where:
Base-Base interactions energy: -763.943
where: short stacking energy: -308.221
Base-Backbone interact. energy: 3.324
local terms energy: -344.779041
where:
bonds (distance) C4'-P energy: -76.244
bonds (distance) P-C4' energy: -78.911
flat angles C4'-P-C4' energy: -72.393
flat angles P-C4'-P energy: -39.640
tors. eta vs tors. theta energy: -77.591
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -1055.634996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.634996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.478726 (E_RNA)
where:
Base-Base interactions energy: -712.293
where: short stacking energy: -299.696
Base-Backbone interact. energy: 0.935
local terms energy: -345.321756
where:
bonds (distance) C4'-P energy: -61.754
bonds (distance) P-C4' energy: -62.299
flat angles C4'-P-C4' energy: -79.884
flat angles P-C4'-P energy: -53.458
tors. eta vs tors. theta energy: -87.927
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -975.353112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.353112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.947368 (E_RNA)
where:
Base-Base interactions energy: -672.891
where: short stacking energy: -280.160
Base-Backbone interact. energy: -2.027
local terms energy: -301.029630
where:
bonds (distance) C4'-P energy: -58.439
bonds (distance) P-C4' energy: -59.990
flat angles C4'-P-C4' energy: -64.947
flat angles P-C4'-P energy: -45.069
tors. eta vs tors. theta energy: -72.585
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -848.254209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.254209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.580807 (E_RNA)
where:
Base-Base interactions energy: -566.559
where: short stacking energy: -246.555
Base-Backbone interact. energy: -1.151
local terms energy: -280.871231
where:
bonds (distance) C4'-P energy: -53.727
bonds (distance) P-C4' energy: -60.037
flat angles C4'-P-C4' energy: -66.597
flat angles P-C4'-P energy: -37.910
tors. eta vs tors. theta energy: -62.600
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -820.764466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.764466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.443122 (E_RNA)
where:
Base-Base interactions energy: -553.041
where: short stacking energy: -243.890
Base-Backbone interact. energy: 0.099
local terms energy: -268.501241
where:
bonds (distance) C4'-P energy: -61.228
bonds (distance) P-C4' energy: -58.059
flat angles C4'-P-C4' energy: -54.198
flat angles P-C4'-P energy: -41.385
tors. eta vs tors. theta energy: -53.631
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -764.038276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.038276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.500017 (E_RNA)
where:
Base-Base interactions energy: -528.833
where: short stacking energy: -228.481
Base-Backbone interact. energy: -0.538
local terms energy: -236.129424
where:
bonds (distance) C4'-P energy: -43.532
bonds (distance) P-C4' energy: -52.497
flat angles C4'-P-C4' energy: -56.043
flat angles P-C4'-P energy: -30.688
tors. eta vs tors. theta energy: -53.370
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -779.292595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.292595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.771358 (E_RNA)
where:
Base-Base interactions energy: -531.674
where: short stacking energy: -219.156
Base-Backbone interact. energy: -3.059
local terms energy: -245.752385
where:
bonds (distance) C4'-P energy: -58.772
bonds (distance) P-C4' energy: -45.794
flat angles C4'-P-C4' energy: -53.255
flat angles P-C4'-P energy: -36.222
tors. eta vs tors. theta energy: -51.709
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -1297.543253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.543253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.867000 (E_RNA)
where:
Base-Base interactions energy: -929.722
where: short stacking energy: -368.891
Base-Backbone interact. energy: -1.524
local terms energy: -367.657279
where:
bonds (distance) C4'-P energy: -65.625
bonds (distance) P-C4' energy: -60.362
flat angles C4'-P-C4' energy: -83.616
flat angles P-C4'-P energy: -59.700
tors. eta vs tors. theta energy: -98.354
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -1233.121363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.121363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.562227 (E_RNA)
where:
Base-Base interactions energy: -880.412
where: short stacking energy: -349.026
Base-Backbone interact. energy: -1.476
local terms energy: -351.673778
where:
bonds (distance) C4'-P energy: -57.848
bonds (distance) P-C4' energy: -73.317
flat angles C4'-P-C4' energy: -68.950
flat angles P-C4'-P energy: -49.628
tors. eta vs tors. theta energy: -101.930
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -1130.953281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.953281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.218676 (E_RNA)
where:
Base-Base interactions energy: -790.331
where: short stacking energy: -334.304
Base-Backbone interact. energy: 2.255
local terms energy: -343.143382
where:
bonds (distance) C4'-P energy: -65.403
bonds (distance) P-C4' energy: -53.813
flat angles C4'-P-C4' energy: -73.153
flat angles P-C4'-P energy: -56.004
tors. eta vs tors. theta energy: -94.771
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -1107.804071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.804071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.161432 (E_RNA)
where:
Base-Base interactions energy: -773.494
where: short stacking energy: -307.977
Base-Backbone interact. energy: 1.592
local terms energy: -336.259468
where:
bonds (distance) C4'-P energy: -60.313
bonds (distance) P-C4' energy: -72.666
flat angles C4'-P-C4' energy: -68.710
flat angles P-C4'-P energy: -52.728
tors. eta vs tors. theta energy: -81.843
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -1029.941435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.941435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.452677 (E_RNA)
where:
Base-Base interactions energy: -712.059
where: short stacking energy: -307.133
Base-Backbone interact. energy: -0.146
local terms energy: -318.248157
where:
bonds (distance) C4'-P energy: -54.982
bonds (distance) P-C4' energy: -56.891
flat angles C4'-P-C4' energy: -74.757
flat angles P-C4'-P energy: -53.421
tors. eta vs tors. theta energy: -78.197
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -969.767135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.767135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.597148 (E_RNA)
where:
Base-Base interactions energy: -673.554
where: short stacking energy: -282.310
Base-Backbone interact. energy: -0.080
local terms energy: -296.963251
where:
bonds (distance) C4'-P energy: -50.865
bonds (distance) P-C4' energy: -60.775
flat angles C4'-P-C4' energy: -66.949
flat angles P-C4'-P energy: -45.077
tors. eta vs tors. theta energy: -73.297
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -844.806014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.806014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.026413 (E_RNA)
where:
Base-Base interactions energy: -550.707
where: short stacking energy: -246.926
Base-Backbone interact. energy: -0.743
local terms energy: -294.576719
where:
bonds (distance) C4'-P energy: -70.685
bonds (distance) P-C4' energy: -60.777
flat angles C4'-P-C4' energy: -62.217
flat angles P-C4'-P energy: -44.215
tors. eta vs tors. theta energy: -56.683
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: 8, replica: 8
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -782.565937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.565937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.378448 (E_RNA)
where:
Base-Base interactions energy: -521.512
where: short stacking energy: -227.907
Base-Backbone interact. energy: 1.003
local terms energy: -262.869492
where:
bonds (distance) C4'-P energy: -45.051
bonds (distance) P-C4' energy: -65.210
flat angles C4'-P-C4' energy: -49.775
flat angles P-C4'-P energy: -43.211
tors. eta vs tors. theta energy: -59.623
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -797.147980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.147980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.980085 (E_RNA)
where:
Base-Base interactions energy: -545.715
where: short stacking energy: -232.683
Base-Backbone interact. energy: 3.934
local terms energy: -257.199311
where:
bonds (distance) C4'-P energy: -56.830
bonds (distance) P-C4' energy: -60.286
flat angles C4'-P-C4' energy: -53.080
flat angles P-C4'-P energy: -32.509
tors. eta vs tors. theta energy: -54.495
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: 10, replica: 7
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -751.288850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.288850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.517656 (E_RNA)
where:
Base-Base interactions energy: -516.096
where: short stacking energy: -217.185
Base-Backbone interact. energy: -0.737
local terms energy: -235.182508
where:
bonds (distance) C4'-P energy: -42.182
bonds (distance) P-C4' energy: -58.931
flat angles C4'-P-C4' energy: -49.428
flat angles P-C4'-P energy: -42.180
tors. eta vs tors. theta energy: -42.461
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -1264.030844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.030844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.154228 (E_RNA)
where:
Base-Base interactions energy: -906.297
where: short stacking energy: -363.652
Base-Backbone interact. energy: -1.908
local terms energy: -356.971965
where:
bonds (distance) C4'-P energy: -69.668
bonds (distance) P-C4' energy: -68.599
flat angles C4'-P-C4' energy: -76.565
flat angles P-C4'-P energy: -45.588
tors. eta vs tors. theta energy: -96.552
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -1208.081847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.081847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.407586 (E_RNA)
where:
Base-Base interactions energy: -872.693
where: short stacking energy: -329.612
Base-Backbone interact. energy: -1.688
local terms energy: -334.723536
where:
bonds (distance) C4'-P energy: -63.370
bonds (distance) P-C4' energy: -58.577
flat angles C4'-P-C4' energy: -71.122
flat angles P-C4'-P energy: -51.800
tors. eta vs tors. theta energy: -89.855
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -1120.453115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.453115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.595286 (E_RNA)
where:
Base-Base interactions energy: -784.374
where: short stacking energy: -307.453
Base-Backbone interact. energy: -3.329
local terms energy: -332.892150
where:
bonds (distance) C4'-P energy: -68.530
bonds (distance) P-C4' energy: -62.099
flat angles C4'-P-C4' energy: -70.006
flat angles P-C4'-P energy: -44.929
tors. eta vs tors. theta energy: -87.328
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -1096.633043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.633043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.774265 (E_RNA)
where:
Base-Base interactions energy: -754.746
where: short stacking energy: -326.321
Base-Backbone interact. energy: -0.723
local terms energy: -341.305591
where:
bonds (distance) C4'-P energy: -62.797
bonds (distance) P-C4' energy: -57.647
flat angles C4'-P-C4' energy: -76.985
flat angles P-C4'-P energy: -50.154
tors. eta vs tors. theta energy: -93.723
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -1056.139285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.139285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.504561 (E_RNA)
where:
Base-Base interactions energy: -741.645
where: short stacking energy: -317.650
Base-Backbone interact. energy: -1.186
local terms energy: -313.673177
where:
bonds (distance) C4'-P energy: -54.757
bonds (distance) P-C4' energy: -53.278
flat angles C4'-P-C4' energy: -75.259
flat angles P-C4'-P energy: -47.547
tors. eta vs tors. theta energy: -82.833
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -996.329848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.329848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.895564 (E_RNA)
where:
Base-Base interactions energy: -690.972
where: short stacking energy: -303.366
Base-Backbone interact. energy: -0.546
local terms energy: -305.377714
where:
bonds (distance) C4'-P energy: -61.205
bonds (distance) P-C4' energy: -51.469
flat angles C4'-P-C4' energy: -65.493
flat angles P-C4'-P energy: -51.980
tors. eta vs tors. theta energy: -75.231
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -867.302439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.302439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.967169 (E_RNA)
where:
Base-Base interactions energy: -581.158
where: short stacking energy: -251.186
Base-Backbone interact. energy: 2.050
local terms energy: -288.858990
where:
bonds (distance) C4'-P energy: -55.620
bonds (distance) P-C4' energy: -54.103
flat angles C4'-P-C4' energy: -73.232
flat angles P-C4'-P energy: -38.882
tors. eta vs tors. theta energy: -67.022
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -790.697831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.697831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.323603 (E_RNA)
where:
Base-Base interactions energy: -525.480
where: short stacking energy: -222.117
Base-Backbone interact. energy: -0.831
local terms energy: -265.011777
where:
bonds (distance) C4'-P energy: -48.012
bonds (distance) P-C4' energy: -54.782
flat angles C4'-P-C4' energy: -64.493
flat angles P-C4'-P energy: -43.063
tors. eta vs tors. theta energy: -54.662
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -810.958170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.958170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.527342 (E_RNA)
where:
Base-Base interactions energy: -535.245
where: short stacking energy: -233.270
Base-Backbone interact. energy: -0.852
local terms energy: -275.429983
where:
bonds (distance) C4'-P energy: -52.433
bonds (distance) P-C4' energy: -63.408
flat angles C4'-P-C4' energy: -62.066
flat angles P-C4'-P energy: -46.352
tors. eta vs tors. theta energy: -51.172
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -756.195416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.195416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.893170 (E_RNA)
where:
Base-Base interactions energy: -523.492
where: short stacking energy: -213.584
Base-Backbone interact. energy: 1.152
local terms energy: -234.552738
where:
bonds (distance) C4'-P energy: -47.422
bonds (distance) P-C4' energy: -52.069
flat angles C4'-P-C4' energy: -52.569
flat angles P-C4'-P energy: -36.646
tors. eta vs tors. theta energy: -45.846
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -1269.662882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.662882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.942498 (E_RNA)
where:
Base-Base interactions energy: -913.704
where: short stacking energy: -352.933
Base-Backbone interact. energy: -1.108
local terms energy: -356.153563
where:
bonds (distance) C4'-P energy: -59.429
bonds (distance) P-C4' energy: -69.164
flat angles C4'-P-C4' energy: -85.282
flat angles P-C4'-P energy: -48.736
tors. eta vs tors. theta energy: -93.543
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -1218.072053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.072053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.272977 (E_RNA)
where:
Base-Base interactions energy: -876.060
where: short stacking energy: -355.432
Base-Backbone interact. energy: -0.265
local terms energy: -341.947164
where:
bonds (distance) C4'-P energy: -67.438
bonds (distance) P-C4' energy: -62.353
flat angles C4'-P-C4' energy: -67.772
flat angles P-C4'-P energy: -48.125
tors. eta vs tors. theta energy: -96.259
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -1140.498616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.498616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.437771 (E_RNA)
where:
Base-Base interactions energy: -795.790
where: short stacking energy: -338.767
Base-Backbone interact. energy: 0.764
local terms energy: -346.411785
where:
bonds (distance) C4'-P energy: -62.936
bonds (distance) P-C4' energy: -63.703
flat angles C4'-P-C4' energy: -71.398
flat angles P-C4'-P energy: -52.848
tors. eta vs tors. theta energy: -95.527
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -1128.138661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.138661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.325374 (E_RNA)
where:
Base-Base interactions energy: -792.537
where: short stacking energy: -321.150
Base-Backbone interact. energy: -1.513
local terms energy: -334.275699
where:
bonds (distance) C4'-P energy: -54.582
bonds (distance) P-C4' energy: -62.768
flat angles C4'-P-C4' energy: -72.985
flat angles P-C4'-P energy: -55.389
tors. eta vs tors. theta energy: -88.552
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -1025.383801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.383801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.286999 (E_RNA)
where:
Base-Base interactions energy: -709.470
where: short stacking energy: -293.461
Base-Backbone interact. energy: -1.689
local terms energy: -315.128107
where:
bonds (distance) C4'-P energy: -59.081
bonds (distance) P-C4' energy: -64.542
flat angles C4'-P-C4' energy: -59.546
flat angles P-C4'-P energy: -45.702
tors. eta vs tors. theta energy: -86.256
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -881.944147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.944147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.148354 (E_RNA)
where:
Base-Base interactions energy: -589.534
where: short stacking energy: -248.694
Base-Backbone interact. energy: -0.613
local terms energy: -292.001564
where:
bonds (distance) C4'-P energy: -65.629
bonds (distance) P-C4' energy: -59.483
flat angles C4'-P-C4' energy: -61.564
flat angles P-C4'-P energy: -40.992
tors. eta vs tors. theta energy: -64.333
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -924.255349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.255349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.750339 (E_RNA)
where:
Base-Base interactions energy: -628.754
where: short stacking energy: -263.272
Base-Backbone interact. energy: -1.246
local terms energy: -294.750364
where:
bonds (distance) C4'-P energy: -54.265
bonds (distance) P-C4' energy: -68.245
flat angles C4'-P-C4' energy: -71.827
flat angles P-C4'-P energy: -39.795
tors. eta vs tors. theta energy: -60.618
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -803.046210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.046210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.938258 (E_RNA)
where:
Base-Base interactions energy: -536.842
where: short stacking energy: -243.507
Base-Backbone interact. energy: -0.849
local terms energy: -266.247192
where:
bonds (distance) C4'-P energy: -59.393
bonds (distance) P-C4' energy: -61.806
flat angles C4'-P-C4' energy: -46.680
flat angles P-C4'-P energy: -39.126
tors. eta vs tors. theta energy: -59.242
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -787.729780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.729780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.408334 (E_RNA)
where:
Base-Base interactions energy: -532.499
where: short stacking energy: -224.661
Base-Backbone interact. energy: 1.566
local terms energy: -257.475594
where:
bonds (distance) C4'-P energy: -53.282
bonds (distance) P-C4' energy: -56.874
flat angles C4'-P-C4' energy: -63.775
flat angles P-C4'-P energy: -31.302
tors. eta vs tors. theta energy: -52.243
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -769.120845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.120845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.022274 (E_RNA)
where:
Base-Base interactions energy: -508.677
where: short stacking energy: -214.973
Base-Backbone interact. energy: 0.749
local terms energy: -262.094149
where:
bonds (distance) C4'-P energy: -59.698
bonds (distance) P-C4' energy: -54.232
flat angles C4'-P-C4' energy: -57.763
flat angles P-C4'-P energy: -44.700
tors. eta vs tors. theta energy: -45.701
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -1256.289817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.289817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.661242 (E_RNA)
where:
Base-Base interactions energy: -891.856
where: short stacking energy: -352.979
Base-Backbone interact. energy: 0.471
local terms energy: -365.703236
where:
bonds (distance) C4'-P energy: -65.825
bonds (distance) P-C4' energy: -68.607
flat angles C4'-P-C4' energy: -70.016
flat angles P-C4'-P energy: -58.072
tors. eta vs tors. theta energy: -103.183
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -1241.739979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.739979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.936177 (E_RNA)
where:
Base-Base interactions energy: -918.476
where: short stacking energy: -354.145
Base-Backbone interact. energy: 1.959
local terms energy: -325.418744
where:
bonds (distance) C4'-P energy: -55.915
bonds (distance) P-C4' energy: -65.676
flat angles C4'-P-C4' energy: -71.151
flat angles P-C4'-P energy: -42.000
tors. eta vs tors. theta energy: -90.677
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -1126.338175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.338175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.495756 (E_RNA)
where:
Base-Base interactions energy: -785.201
where: short stacking energy: -324.043
Base-Backbone interact. energy: 1.935
local terms energy: -344.229276
where:
bonds (distance) C4'-P energy: -56.702
bonds (distance) P-C4' energy: -71.338
flat angles C4'-P-C4' energy: -77.889
flat angles P-C4'-P energy: -49.389
tors. eta vs tors. theta energy: -88.911
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: 4, replica: 2
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -1124.251425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.251425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.540058 (E_RNA)
where:
Base-Base interactions energy: -787.604
where: short stacking energy: -320.725
Base-Backbone interact. energy: -0.107
local terms energy: -336.829364
where:
bonds (distance) C4'-P energy: -66.095
bonds (distance) P-C4' energy: -67.488
flat angles C4'-P-C4' energy: -75.298
flat angles P-C4'-P energy: -39.827
tors. eta vs tors. theta energy: -88.122
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -1002.955077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.955077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.261575 (E_RNA)
where:
Base-Base interactions energy: -697.132
where: short stacking energy: -294.320
Base-Backbone interact. energy: 0.868
local terms energy: -306.997696
where:
bonds (distance) C4'-P energy: -62.809
bonds (distance) P-C4' energy: -53.875
flat angles C4'-P-C4' energy: -68.711
flat angles P-C4'-P energy: -42.239
tors. eta vs tors. theta energy: -79.364
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -879.648378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.648378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.864378 (E_RNA)
where:
Base-Base interactions energy: -597.529
where: short stacking energy: -252.259
Base-Backbone interact. energy: -0.651
local terms energy: -281.685131
where:
bonds (distance) C4'-P energy: -57.569
bonds (distance) P-C4' energy: -64.925
flat angles C4'-P-C4' energy: -65.584
flat angles P-C4'-P energy: -39.993
tors. eta vs tors. theta energy: -53.614
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -940.397296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.397296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.449109 (E_RNA)
where:
Base-Base interactions energy: -650.731
where: short stacking energy: -264.655
Base-Backbone interact. energy: 2.927
local terms energy: -293.644989
where:
bonds (distance) C4'-P energy: -60.470
bonds (distance) P-C4' energy: -63.812
flat angles C4'-P-C4' energy: -63.003
flat angles P-C4'-P energy: -38.667
tors. eta vs tors. theta energy: -67.693
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -785.107634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.107634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.517387 (E_RNA)
where:
Base-Base interactions energy: -540.926
where: short stacking energy: -220.173
Base-Backbone interact. energy: 0.400
local terms energy: -244.990575
where:
bonds (distance) C4'-P energy: -36.691
bonds (distance) P-C4' energy: -59.837
flat angles C4'-P-C4' energy: -64.468
flat angles P-C4'-P energy: -41.787
tors. eta vs tors. theta energy: -42.208
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -771.264423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.264423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.326066 (E_RNA)
where:
Base-Base interactions energy: -538.547
where: short stacking energy: -238.013
Base-Backbone interact. energy: -0.091
local terms energy: -233.688595
where:
bonds (distance) C4'-P energy: -46.164
bonds (distance) P-C4' energy: -52.356
flat angles C4'-P-C4' energy: -54.454
flat angles P-C4'-P energy: -33.155
tors. eta vs tors. theta energy: -47.561
Dist. restrs. and SS energy: 1.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -765.991893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.991893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.905018 (E_RNA)
where:
Base-Base interactions energy: -511.126
where: short stacking energy: -204.746
Base-Backbone interact. energy: -1.527
local terms energy: -254.252564
where:
bonds (distance) C4'-P energy: -49.927
bonds (distance) P-C4' energy: -58.617
flat angles C4'-P-C4' energy: -56.552
flat angles P-C4'-P energy: -42.080
tors. eta vs tors. theta energy: -47.077
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -1271.093857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.093857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.462556 (E_RNA)
where:
Base-Base interactions energy: -909.895
where: short stacking energy: -369.151
Base-Backbone interact. energy: -1.944
local terms energy: -359.667228
where:
bonds (distance) C4'-P energy: -55.683
bonds (distance) P-C4' energy: -62.153
flat angles C4'-P-C4' energy: -75.175
flat angles P-C4'-P energy: -61.657
tors. eta vs tors. theta energy: -104.999
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -1232.376706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.376706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.832914 (E_RNA)
where:
Base-Base interactions energy: -898.923
where: short stacking energy: -353.278
Base-Backbone interact. energy: 6.292
local terms energy: -340.268548
where:
bonds (distance) C4'-P energy: -63.669
bonds (distance) P-C4' energy: -60.283
flat angles C4'-P-C4' energy: -72.792
flat angles P-C4'-P energy: -51.650
tors. eta vs tors. theta energy: -91.874
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -1109.928494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.928494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.976592 (E_RNA)
where:
Base-Base interactions energy: -773.783
where: short stacking energy: -323.640
Base-Backbone interact. energy: -0.668
local terms energy: -335.526415
where:
bonds (distance) C4'-P energy: -67.467
bonds (distance) P-C4' energy: -73.730
flat angles C4'-P-C4' energy: -61.947
flat angles P-C4'-P energy: -49.916
tors. eta vs tors. theta energy: -82.466
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -1123.121277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.121277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.515534 (E_RNA)
where:
Base-Base interactions energy: -775.311
where: short stacking energy: -307.364
Base-Backbone interact. energy: -2.160
local terms energy: -346.044912
where:
bonds (distance) C4'-P energy: -65.878
bonds (distance) P-C4' energy: -65.134
flat angles C4'-P-C4' energy: -73.293
flat angles P-C4'-P energy: -49.381
tors. eta vs tors. theta energy: -92.358
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -1015.243238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.243238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.478740 (E_RNA)
where:
Base-Base interactions energy: -703.896
where: short stacking energy: -302.307
Base-Backbone interact. energy: -1.210
local terms energy: -310.373215
where:
bonds (distance) C4'-P energy: -42.864
bonds (distance) P-C4' energy: -71.523
flat angles C4'-P-C4' energy: -68.641
flat angles P-C4'-P energy: -45.612
tors. eta vs tors. theta energy: -81.733
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -972.580414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.580414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.129967 (E_RNA)
where:
Base-Base interactions energy: -677.959
where: short stacking energy: -280.689
Base-Backbone interact. energy: 2.783
local terms energy: -297.954093
where:
bonds (distance) C4'-P energy: -62.107
bonds (distance) P-C4' energy: -53.969
flat angles C4'-P-C4' energy: -63.853
flat angles P-C4'-P energy: -42.810
tors. eta vs tors. theta energy: -75.214
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -831.443074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.443074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.141133 (E_RNA)
where:
Base-Base interactions energy: -543.443
where: short stacking energy: -228.946
Base-Backbone interact. energy: 0.134
local terms energy: -288.831810
where:
bonds (distance) C4'-P energy: -63.545
bonds (distance) P-C4' energy: -54.638
flat angles C4'-P-C4' energy: -74.572
flat angles P-C4'-P energy: -39.534
tors. eta vs tors. theta energy: -56.542
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -797.781657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.781657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.002151 (E_RNA)
where:
Base-Base interactions energy: -540.481
where: short stacking energy: -222.733
Base-Backbone interact. energy: -0.099
local terms energy: -257.422081
where:
bonds (distance) C4'-P energy: -48.785
bonds (distance) P-C4' energy: -51.941
flat angles C4'-P-C4' energy: -57.380
flat angles P-C4'-P energy: -49.626
tors. eta vs tors. theta energy: -49.690
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -774.756461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.756461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.397337 (E_RNA)
where:
Base-Base interactions energy: -507.451
where: short stacking energy: -219.245
Base-Backbone interact. energy: 0.993
local terms energy: -268.939079
where:
bonds (distance) C4'-P energy: -64.048
bonds (distance) P-C4' energy: -55.067
flat angles C4'-P-C4' energy: -58.258
flat angles P-C4'-P energy: -33.380
tors. eta vs tors. theta energy: -58.186
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -763.059360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.059360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.914389 (E_RNA)
where:
Base-Base interactions energy: -514.946
where: short stacking energy: -213.963
Base-Backbone interact. energy: 0.015
local terms energy: -248.983844
where:
bonds (distance) C4'-P energy: -49.947
bonds (distance) P-C4' energy: -68.740
flat angles C4'-P-C4' energy: -46.719
flat angles P-C4'-P energy: -36.857
tors. eta vs tors. theta energy: -46.720
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -1262.943074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.943074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.393897 (E_RNA)
where:
Base-Base interactions energy: -898.849
where: short stacking energy: -353.929
Base-Backbone interact. energy: 0.243
local terms energy: -365.323204
where:
bonds (distance) C4'-P energy: -68.932
bonds (distance) P-C4' energy: -66.409
flat angles C4'-P-C4' energy: -79.897
flat angles P-C4'-P energy: -51.944
tors. eta vs tors. theta energy: -98.141
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -1238.428182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.428182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.782865 (E_RNA)
where:
Base-Base interactions energy: -877.294
where: short stacking energy: -354.770
Base-Backbone interact. energy: -0.714
local terms energy: -360.775362
where:
bonds (distance) C4'-P energy: -68.549
bonds (distance) P-C4' energy: -68.777
flat angles C4'-P-C4' energy: -69.882
flat angles P-C4'-P energy: -57.788
tors. eta vs tors. theta energy: -95.779
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -1125.643872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.643872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.804211 (E_RNA)
where:
Base-Base interactions energy: -780.522
where: short stacking energy: -336.158
Base-Backbone interact. energy: -2.033
local terms energy: -343.248364
where:
bonds (distance) C4'-P energy: -65.365
bonds (distance) P-C4' energy: -68.556
flat angles C4'-P-C4' energy: -72.172
flat angles P-C4'-P energy: -46.770
tors. eta vs tors. theta energy: -90.386
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -1108.668682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.668682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.566436 (E_RNA)
where:
Base-Base interactions energy: -774.601
where: short stacking energy: -307.828
Base-Backbone interact. energy: -1.582
local terms energy: -333.383778
where:
bonds (distance) C4'-P energy: -66.903
bonds (distance) P-C4' energy: -56.810
flat angles C4'-P-C4' energy: -67.490
flat angles P-C4'-P energy: -54.703
tors. eta vs tors. theta energy: -87.478
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -1072.746199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.746199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.351714 (E_RNA)
where:
Base-Base interactions energy: -753.269
where: short stacking energy: -317.125
Base-Backbone interact. energy: -1.258
local terms energy: -318.824511
where:
bonds (distance) C4'-P energy: -60.869
bonds (distance) P-C4' energy: -65.432
flat angles C4'-P-C4' energy: -70.081
flat angles P-C4'-P energy: -36.209
tors. eta vs tors. theta energy: -86.233
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -974.312578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.312578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.743324 (E_RNA)
where:
Base-Base interactions energy: -671.392
where: short stacking energy: -277.220
Base-Backbone interact. energy: 0.382
local terms energy: -304.733977
where:
bonds (distance) C4'-P energy: -60.062
bonds (distance) P-C4' energy: -68.372
flat angles C4'-P-C4' energy: -69.906
flat angles P-C4'-P energy: -30.403
tors. eta vs tors. theta energy: -75.991
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: 7, replica: 8
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -856.680424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.680424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.308106 (E_RNA)
where:
Base-Base interactions energy: -566.319
where: short stacking energy: -251.161
Base-Backbone interact. energy: -1.344
local terms energy: -289.645909
where:
bonds (distance) C4'-P energy: -62.738
bonds (distance) P-C4' energy: -68.556
flat angles C4'-P-C4' energy: -59.874
flat angles P-C4'-P energy: -40.471
tors. eta vs tors. theta energy: -58.007
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -777.832291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.832291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.297240 (E_RNA)
where:
Base-Base interactions energy: -526.326
where: short stacking energy: -217.939
Base-Backbone interact. energy: -1.092
local terms energy: -250.879822
where:
bonds (distance) C4'-P energy: -57.801
bonds (distance) P-C4' energy: -55.525
flat angles C4'-P-C4' energy: -55.954
flat angles P-C4'-P energy: -34.093
tors. eta vs tors. theta energy: -47.506
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -794.381341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.381341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.873070 (E_RNA)
where:
Base-Base interactions energy: -519.587
where: short stacking energy: -236.441
Base-Backbone interact. energy: -0.398
local terms energy: -274.888779
where:
bonds (distance) C4'-P energy: -54.222
bonds (distance) P-C4' energy: -47.434
flat angles C4'-P-C4' energy: -63.859
flat angles P-C4'-P energy: -44.880
tors. eta vs tors. theta energy: -64.493
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -746.078126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.078126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.900309 (E_RNA)
where:
Base-Base interactions energy: -483.655
where: short stacking energy: -200.729
Base-Backbone interact. energy: -0.624
local terms energy: -262.978030
where:
bonds (distance) C4'-P energy: -54.849
bonds (distance) P-C4' energy: -57.044
flat angles C4'-P-C4' energy: -57.590
flat angles P-C4'-P energy: -37.407
tors. eta vs tors. theta energy: -56.087
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -1264.302061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.302061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.597747 (E_RNA)
where:
Base-Base interactions energy: -905.233
where: short stacking energy: -367.807
Base-Backbone interact. energy: -1.950
local terms energy: -357.414549
where:
bonds (distance) C4'-P energy: -58.775
bonds (distance) P-C4' energy: -69.491
flat angles C4'-P-C4' energy: -76.752
flat angles P-C4'-P energy: -51.405
tors. eta vs tors. theta energy: -100.992
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -1250.232325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.232325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.461487 (E_RNA)
where:
Base-Base interactions energy: -897.886
where: short stacking energy: -353.376
Base-Backbone interact. energy: -2.302
local terms energy: -350.273493
where:
bonds (distance) C4'-P energy: -68.236
bonds (distance) P-C4' energy: -67.984
flat angles C4'-P-C4' energy: -70.955
flat angles P-C4'-P energy: -50.451
tors. eta vs tors. theta energy: -92.647
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -1149.010391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.010391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.629865 (E_RNA)
where:
Base-Base interactions energy: -804.887
where: short stacking energy: -346.995
Base-Backbone interact. energy: -1.003
local terms energy: -343.739697
where:
bonds (distance) C4'-P energy: -60.233
bonds (distance) P-C4' energy: -72.140
flat angles C4'-P-C4' energy: -69.110
flat angles P-C4'-P energy: -45.236
tors. eta vs tors. theta energy: -97.021
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -1113.114968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.114968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.587406 (E_RNA)
where:
Base-Base interactions energy: -783.018
where: short stacking energy: -317.964
Base-Backbone interact. energy: -0.641
local terms energy: -329.928568
where:
bonds (distance) C4'-P energy: -60.043
bonds (distance) P-C4' energy: -62.782
flat angles C4'-P-C4' energy: -73.340
flat angles P-C4'-P energy: -52.302
tors. eta vs tors. theta energy: -81.461
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -1087.953392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.953392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.482605 (E_RNA)
where:
Base-Base interactions energy: -743.770
where: short stacking energy: -315.946
Base-Backbone interact. energy: -0.379
local terms energy: -344.333654
where:
bonds (distance) C4'-P energy: -63.246
bonds (distance) P-C4' energy: -71.783
flat angles C4'-P-C4' energy: -70.177
flat angles P-C4'-P energy: -51.416
tors. eta vs tors. theta energy: -87.712
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -978.186748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.186748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.177469 (E_RNA)
where:
Base-Base interactions energy: -680.191
where: short stacking energy: -281.570
Base-Backbone interact. energy: 4.058
local terms energy: -303.045040
where:
bonds (distance) C4'-P energy: -67.614
bonds (distance) P-C4' energy: -71.315
flat angles C4'-P-C4' energy: -62.483
flat angles P-C4'-P energy: -23.813
tors. eta vs tors. theta energy: -77.820
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -844.327856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.327856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.706774 (E_RNA)
where:
Base-Base interactions energy: -579.784
where: short stacking energy: -265.300
Base-Backbone interact. energy: -0.689
local terms energy: -264.233390
where:
bonds (distance) C4'-P energy: -48.424
bonds (distance) P-C4' energy: -53.051
flat angles C4'-P-C4' energy: -66.563
flat angles P-C4'-P energy: -28.966
tors. eta vs tors. theta energy: -67.228
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -801.415607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.415607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.057766 (E_RNA)
where:
Base-Base interactions energy: -519.385
where: short stacking energy: -224.971
Base-Backbone interact. energy: 0.978
local terms energy: -285.650703
where:
bonds (distance) C4'-P energy: -53.355
bonds (distance) P-C4' energy: -67.970
flat angles C4'-P-C4' energy: -58.281
flat angles P-C4'-P energy: -51.522
tors. eta vs tors. theta energy: -54.523
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: 6
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -774.864866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.864866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.137907 (E_RNA)
where:
Base-Base interactions energy: -516.643
where: short stacking energy: -210.593
Base-Backbone interact. energy: 2.667
local terms energy: -262.161894
where:
bonds (distance) C4'-P energy: -56.952
bonds (distance) P-C4' energy: -63.375
flat angles C4'-P-C4' energy: -56.060
flat angles P-C4'-P energy: -46.231
tors. eta vs tors. theta energy: -39.544
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: 10, replica: 1
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -745.331679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.331679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.226184 (E_RNA)
where:
Base-Base interactions energy: -495.737
where: short stacking energy: -209.991
Base-Backbone interact. energy: -1.876
local terms energy: -248.612567
where:
bonds (distance) C4'-P energy: -48.382
bonds (distance) P-C4' energy: -55.400
flat angles C4'-P-C4' energy: -49.908
flat angles P-C4'-P energy: -44.068
tors. eta vs tors. theta energy: -50.855
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -1262.027141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.027141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.487464 (E_RNA)
where:
Base-Base interactions energy: -890.544
where: short stacking energy: -373.125
Base-Backbone interact. energy: -0.751
local terms energy: -371.843824
where:
bonds (distance) C4'-P energy: -69.807
bonds (distance) P-C4' energy: -59.267
flat angles C4'-P-C4' energy: -80.998
flat angles P-C4'-P energy: -57.512
tors. eta vs tors. theta energy: -104.259
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -1238.344066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.344066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.673964 (E_RNA)
where:
Base-Base interactions energy: -890.597
where: short stacking energy: -358.715
Base-Backbone interact. energy: 3.348
local terms energy: -351.425244
where:
bonds (distance) C4'-P energy: -67.518
bonds (distance) P-C4' energy: -67.151
flat angles C4'-P-C4' energy: -77.494
flat angles P-C4'-P energy: -43.868
tors. eta vs tors. theta energy: -95.395
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -1150.070076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.070076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.390337 (E_RNA)
where:
Base-Base interactions energy: -801.055
where: short stacking energy: -323.821
Base-Backbone interact. energy: -1.466
local terms energy: -347.869140
where:
bonds (distance) C4'-P energy: -69.228
bonds (distance) P-C4' energy: -62.778
flat angles C4'-P-C4' energy: -73.498
flat angles P-C4'-P energy: -44.281
tors. eta vs tors. theta energy: -98.084
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -1071.797623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.797623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.301424 (E_RNA)
where:
Base-Base interactions energy: -732.229
where: short stacking energy: -301.775
Base-Backbone interact. energy: 2.475
local terms energy: -342.548107
where:
bonds (distance) C4'-P energy: -67.314
bonds (distance) P-C4' energy: -70.857
flat angles C4'-P-C4' energy: -76.609
flat angles P-C4'-P energy: -43.258
tors. eta vs tors. theta energy: -84.511
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -1041.765226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.765226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.278332 (E_RNA)
where:
Base-Base interactions energy: -715.168
where: short stacking energy: -301.377
Base-Backbone interact. energy: -0.604
local terms energy: -326.505858
where:
bonds (distance) C4'-P energy: -61.434
bonds (distance) P-C4' energy: -65.126
flat angles C4'-P-C4' energy: -69.993
flat angles P-C4'-P energy: -47.210
tors. eta vs tors. theta energy: -82.743
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -980.854116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.854116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.683107 (E_RNA)
where:
Base-Base interactions energy: -669.257
where: short stacking energy: -288.554
Base-Backbone interact. energy: 0.053
local terms energy: -313.478938
where:
bonds (distance) C4'-P energy: -54.883
bonds (distance) P-C4' energy: -61.198
flat angles C4'-P-C4' energy: -70.454
flat angles P-C4'-P energy: -44.423
tors. eta vs tors. theta energy: -82.521
Dist. restrs. and SS energy: 1.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -818.240857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.240857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.814608 (E_RNA)
where:
Base-Base interactions energy: -546.150
where: short stacking energy: -240.206
Base-Backbone interact. energy: -0.528
local terms energy: -272.136402
where:
bonds (distance) C4'-P energy: -60.573
bonds (distance) P-C4' energy: -55.919
flat angles C4'-P-C4' energy: -62.600
flat angles P-C4'-P energy: -38.280
tors. eta vs tors. theta energy: -54.765
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -793.972718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.972718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.232187 (E_RNA)
where:
Base-Base interactions energy: -518.818
where: short stacking energy: -210.915
Base-Backbone interact. energy: -0.134
local terms energy: -276.280668
where:
bonds (distance) C4'-P energy: -59.501
bonds (distance) P-C4' energy: -67.569
flat angles C4'-P-C4' energy: -52.600
flat angles P-C4'-P energy: -40.432
tors. eta vs tors. theta energy: -56.179
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -783.489572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.489572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.408499 (E_RNA)
where:
Base-Base interactions energy: -538.825
where: short stacking energy: -214.806
Base-Backbone interact. energy: -2.115
local terms energy: -243.681163
where:
bonds (distance) C4'-P energy: -56.417
bonds (distance) P-C4' energy: -68.426
flat angles C4'-P-C4' energy: -41.192
flat angles P-C4'-P energy: -32.419
tors. eta vs tors. theta energy: -45.227
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -757.063961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.063961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.398427 (E_RNA)
where:
Base-Base interactions energy: -510.319
where: short stacking energy: -219.243
Base-Backbone interact. energy: 0.493
local terms energy: -248.572257
where:
bonds (distance) C4'-P energy: -54.997
bonds (distance) P-C4' energy: -54.335
flat angles C4'-P-C4' energy: -62.201
flat angles P-C4'-P energy: -28.860
tors. eta vs tors. theta energy: -48.180
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: 1, replica: 10
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -1244.200375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.200375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.479154 (E_RNA)
where:
Base-Base interactions energy: -878.056
where: short stacking energy: -351.795
Base-Backbone interact. energy: -1.988
local terms energy: -364.434451
where:
bonds (distance) C4'-P energy: -67.820
bonds (distance) P-C4' energy: -67.341
flat angles C4'-P-C4' energy: -78.965
flat angles P-C4'-P energy: -51.766
tors. eta vs tors. theta energy: -98.542
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -1253.574659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.574659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.108445 (E_RNA)
where:
Base-Base interactions energy: -909.062
where: short stacking energy: -364.863
Base-Backbone interact. energy: -0.938
local terms energy: -344.109265
where:
bonds (distance) C4'-P energy: -61.074
bonds (distance) P-C4' energy: -59.478
flat angles C4'-P-C4' energy: -74.645
flat angles P-C4'-P energy: -53.968
tors. eta vs tors. theta energy: -94.945
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -1126.627489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.627489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.944785 (E_RNA)
where:
Base-Base interactions energy: -808.643
where: short stacking energy: -327.067
Base-Backbone interact. energy: 0.492
local terms energy: -318.793873
where:
bonds (distance) C4'-P energy: -58.953
bonds (distance) P-C4' energy: -61.122
flat angles C4'-P-C4' energy: -69.185
flat angles P-C4'-P energy: -47.685
tors. eta vs tors. theta energy: -81.849
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -1090.250676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.250676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.881074 (E_RNA)
where:
Base-Base interactions energy: -766.490
where: short stacking energy: -306.150
Base-Backbone interact. energy: -2.014
local terms energy: -322.377833
where:
bonds (distance) C4'-P energy: -71.518
bonds (distance) P-C4' energy: -55.710
flat angles C4'-P-C4' energy: -60.309
flat angles P-C4'-P energy: -52.258
tors. eta vs tors. theta energy: -82.582
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -1057.725860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.725860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.884838 (E_RNA)
where:
Base-Base interactions energy: -759.048
where: short stacking energy: -295.773
Base-Backbone interact. energy: -0.182
local terms energy: -298.654662
where:
bonds (distance) C4'-P energy: -41.116
bonds (distance) P-C4' energy: -60.638
flat angles C4'-P-C4' energy: -63.043
flat angles P-C4'-P energy: -50.550
tors. eta vs tors. theta energy: -83.308
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -986.271208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.271208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.799425 (E_RNA)
where:
Base-Base interactions energy: -679.288
where: short stacking energy: -292.516
Base-Backbone interact. energy: -2.404
local terms energy: -305.107031
where:
bonds (distance) C4'-P energy: -62.131
bonds (distance) P-C4' energy: -42.365
flat angles C4'-P-C4' energy: -68.866
flat angles P-C4'-P energy: -51.717
tors. eta vs tors. theta energy: -80.028
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -817.617751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.617751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.896386 (E_RNA)
where:
Base-Base interactions energy: -544.615
where: short stacking energy: -235.366
Base-Backbone interact. energy: -1.781
local terms energy: -271.529057
where:
bonds (distance) C4'-P energy: -56.719
bonds (distance) P-C4' energy: -47.548
flat angles C4'-P-C4' energy: -65.359
flat angles P-C4'-P energy: -44.391
tors. eta vs tors. theta energy: -57.513
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -781.887983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.887983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.180343 (E_RNA)
where:
Base-Base interactions energy: -526.472
where: short stacking energy: -223.654
Base-Backbone interact. energy: -1.123
local terms energy: -254.585847
where:
bonds (distance) C4'-P energy: -50.411
bonds (distance) P-C4' energy: -54.156
flat angles C4'-P-C4' energy: -51.644
flat angles P-C4'-P energy: -40.020
tors. eta vs tors. theta energy: -58.355
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -800.646307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.646307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.488050 (E_RNA)
where:
Base-Base interactions energy: -543.848
where: short stacking energy: -241.772
Base-Backbone interact. energy: -0.833
local terms energy: -256.807222
where:
bonds (distance) C4'-P energy: -45.789
bonds (distance) P-C4' energy: -57.583
flat angles C4'-P-C4' energy: -63.266
flat angles P-C4'-P energy: -31.487
tors. eta vs tors. theta energy: -58.682
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -778.195633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.195633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.440477 (E_RNA)
where:
Base-Base interactions energy: -519.973
where: short stacking energy: -212.114
Base-Backbone interact. energy: 3.342
local terms energy: -261.810231
where:
bonds (distance) C4'-P energy: -55.218
bonds (distance) P-C4' energy: -66.515
flat angles C4'-P-C4' energy: -55.184
flat angles P-C4'-P energy: -42.949
tors. eta vs tors. theta energy: -41.945
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -1256.700968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.700968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.946312 (E_RNA)
where:
Base-Base interactions energy: -903.178
where: short stacking energy: -375.336
Base-Backbone interact. energy: 0.125
local terms energy: -353.893109
where:
bonds (distance) C4'-P energy: -65.260
bonds (distance) P-C4' energy: -55.879
flat angles C4'-P-C4' energy: -78.035
flat angles P-C4'-P energy: -52.313
tors. eta vs tors. theta energy: -102.407
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -1244.533242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.533242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.929100 (E_RNA)
where:
Base-Base interactions energy: -883.509
where: short stacking energy: -338.174
Base-Backbone interact. energy: -0.665
local terms energy: -360.754998
where:
bonds (distance) C4'-P energy: -61.324
bonds (distance) P-C4' energy: -76.092
flat angles C4'-P-C4' energy: -74.496
flat angles P-C4'-P energy: -58.116
tors. eta vs tors. theta energy: -90.726
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -1139.289192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.289192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.534007 (E_RNA)
where:
Base-Base interactions energy: -810.401
where: short stacking energy: -332.705
Base-Backbone interact. energy: -1.112
local terms energy: -328.020293
where:
bonds (distance) C4'-P energy: -56.889
bonds (distance) P-C4' energy: -62.761
flat angles C4'-P-C4' energy: -72.192
flat angles P-C4'-P energy: -51.465
tors. eta vs tors. theta energy: -84.714
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -1076.578614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.578614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.023168 (E_RNA)
where:
Base-Base interactions energy: -754.051
where: short stacking energy: -324.818
Base-Backbone interact. energy: -1.265
local terms energy: -321.707120
where:
bonds (distance) C4'-P energy: -55.763
bonds (distance) P-C4' energy: -62.359
flat angles C4'-P-C4' energy: -68.490
flat angles P-C4'-P energy: -48.824
tors. eta vs tors. theta energy: -86.271
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -1054.223965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.223965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.690786 (E_RNA)
where:
Base-Base interactions energy: -718.260
where: short stacking energy: -291.070
Base-Backbone interact. energy: 1.316
local terms energy: -337.746384
where:
bonds (distance) C4'-P energy: -66.905
bonds (distance) P-C4' energy: -63.662
flat angles C4'-P-C4' energy: -71.262
flat angles P-C4'-P energy: -50.171
tors. eta vs tors. theta energy: -85.745
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -966.373634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.373634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.216126 (E_RNA)
where:
Base-Base interactions energy: -659.911
where: short stacking energy: -282.447
Base-Backbone interact. energy: -0.461
local terms energy: -306.844213
where:
bonds (distance) C4'-P energy: -54.966
bonds (distance) P-C4' energy: -61.149
flat angles C4'-P-C4' energy: -75.743
flat angles P-C4'-P energy: -41.977
tors. eta vs tors. theta energy: -73.009
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -829.787413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.787413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.936081 (E_RNA)
where:
Base-Base interactions energy: -555.221
where: short stacking energy: -246.275
Base-Backbone interact. energy: -1.378
local terms energy: -273.336560
where:
bonds (distance) C4'-P energy: -63.279
bonds (distance) P-C4' energy: -60.903
flat angles C4'-P-C4' energy: -58.491
flat angles P-C4'-P energy: -40.183
tors. eta vs tors. theta energy: -50.480
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -818.670177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.670177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.185101 (E_RNA)
where:
Base-Base interactions energy: -564.708
where: short stacking energy: -251.004
Base-Backbone interact. energy: 3.304
local terms energy: -257.781300
where:
bonds (distance) C4'-P energy: -40.290
bonds (distance) P-C4' energy: -51.411
flat angles C4'-P-C4' energy: -64.013
flat angles P-C4'-P energy: -45.484
tors. eta vs tors. theta energy: -56.584
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -770.922307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.922307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.980415 (E_RNA)
where:
Base-Base interactions energy: -513.763
where: short stacking energy: -210.764
Base-Backbone interact. energy: 0.363
local terms energy: -260.580738
where:
bonds (distance) C4'-P energy: -59.075
bonds (distance) P-C4' energy: -58.652
flat angles C4'-P-C4' energy: -64.849
flat angles P-C4'-P energy: -41.391
tors. eta vs tors. theta energy: -36.614
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: 6
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -731.890747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.890747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.411472 (E_RNA)
where:
Base-Base interactions energy: -489.677
where: short stacking energy: -205.237
Base-Backbone interact. energy: 0.437
local terms energy: -243.171671
where:
bonds (distance) C4'-P energy: -48.446
bonds (distance) P-C4' energy: -56.569
flat angles C4'-P-C4' energy: -62.240
flat angles P-C4'-P energy: -37.679
tors. eta vs tors. theta energy: -38.237
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -1260.098870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.098870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.334120 (E_RNA)
where:
Base-Base interactions energy: -892.026
where: short stacking energy: -367.125
Base-Backbone interact. energy: -1.940
local terms energy: -366.368055
where:
bonds (distance) C4'-P energy: -69.183
bonds (distance) P-C4' energy: -72.465
flat angles C4'-P-C4' energy: -74.425
flat angles P-C4'-P energy: -48.615
tors. eta vs tors. theta energy: -101.680
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -1233.921087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.921087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.520613 (E_RNA)
where:
Base-Base interactions energy: -885.102
where: short stacking energy: -354.956
Base-Backbone interact. energy: -1.519
local terms energy: -347.899517
where:
bonds (distance) C4'-P energy: -61.180
bonds (distance) P-C4' energy: -63.208
flat angles C4'-P-C4' energy: -76.085
flat angles P-C4'-P energy: -52.699
tors. eta vs tors. theta energy: -94.727
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -1161.421074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.421074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.560317 (E_RNA)
where:
Base-Base interactions energy: -813.918
where: short stacking energy: -344.725
Base-Backbone interact. energy: -0.667
local terms energy: -346.974696
where:
bonds (distance) C4'-P energy: -67.844
bonds (distance) P-C4' energy: -72.201
flat angles C4'-P-C4' energy: -70.313
flat angles P-C4'-P energy: -51.967
tors. eta vs tors. theta energy: -84.650
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -1061.521191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.521191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.942471 (E_RNA)
where:
Base-Base interactions energy: -747.570
where: short stacking energy: -306.988
Base-Backbone interact. energy: 0.126
local terms energy: -314.499247
where:
bonds (distance) C4'-P energy: -60.806
bonds (distance) P-C4' energy: -53.450
flat angles C4'-P-C4' energy: -70.491
flat angles P-C4'-P energy: -44.488
tors. eta vs tors. theta energy: -85.264
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -1042.573716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.573716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.907156 (E_RNA)
where:
Base-Base interactions energy: -723.739
where: short stacking energy: -303.986
Base-Backbone interact. energy: 0.766
local terms energy: -319.933824
where:
bonds (distance) C4'-P energy: -54.324
bonds (distance) P-C4' energy: -69.128
flat angles C4'-P-C4' energy: -68.817
flat angles P-C4'-P energy: -44.432
tors. eta vs tors. theta energy: -83.233
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -963.921516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.921516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.008602 (E_RNA)
where:
Base-Base interactions energy: -669.140
where: short stacking energy: -284.259
Base-Backbone interact. energy: 2.023
local terms energy: -297.891883
where:
bonds (distance) C4'-P energy: -55.022
bonds (distance) P-C4' energy: -56.808
flat angles C4'-P-C4' energy: -78.363
flat angles P-C4'-P energy: -37.304
tors. eta vs tors. theta energy: -70.394
Dist. restrs. and SS energy: 1.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -835.704836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.704836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.520743 (E_RNA)
where:
Base-Base interactions energy: -564.876
where: short stacking energy: -253.131
Base-Backbone interact. energy: 1.270
local terms energy: -272.914945
where:
bonds (distance) C4'-P energy: -44.202
bonds (distance) P-C4' energy: -70.621
flat angles C4'-P-C4' energy: -60.036
flat angles P-C4'-P energy: -37.279
tors. eta vs tors. theta energy: -60.778
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -798.006624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.006624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.881291 (E_RNA)
where:
Base-Base interactions energy: -530.090
where: short stacking energy: -231.994
Base-Backbone interact. energy: 0.307
local terms energy: -269.097788
where:
bonds (distance) C4'-P energy: -64.030
bonds (distance) P-C4' energy: -50.694
flat angles C4'-P-C4' energy: -62.596
flat angles P-C4'-P energy: -35.810
tors. eta vs tors. theta energy: -55.967
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -798.281978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.281978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.795844 (E_RNA)
where:
Base-Base interactions energy: -557.765
where: short stacking energy: -238.580
Base-Backbone interact. energy: 0.657
local terms energy: -241.687867
where:
bonds (distance) C4'-P energy: -39.312
bonds (distance) P-C4' energy: -44.881
flat angles C4'-P-C4' energy: -60.233
flat angles P-C4'-P energy: -40.595
tors. eta vs tors. theta energy: -56.667
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -736.089373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.089373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.907965 (E_RNA)
where:
Base-Base interactions energy: -501.822
where: short stacking energy: -209.626
Base-Backbone interact. energy: -1.000
local terms energy: -234.085810
where:
bonds (distance) C4'-P energy: -47.091
bonds (distance) P-C4' energy: -59.195
flat angles C4'-P-C4' energy: -54.649
flat angles P-C4'-P energy: -35.817
tors. eta vs tors. theta energy: -37.335
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -1286.026451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.026451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.260041 (E_RNA)
where:
Base-Base interactions energy: -932.222
where: short stacking energy: -370.037
Base-Backbone interact. energy: -1.695
local terms energy: -353.089608
where:
bonds (distance) C4'-P energy: -63.515
bonds (distance) P-C4' energy: -74.101
flat angles C4'-P-C4' energy: -77.444
flat angles P-C4'-P energy: -36.958
tors. eta vs tors. theta energy: -101.072
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -1238.587368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.587368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.984846 (E_RNA)
where:
Base-Base interactions energy: -881.662
where: short stacking energy: -369.015
Base-Backbone interact. energy: -0.678
local terms energy: -356.645723
where:
bonds (distance) C4'-P energy: -70.847
bonds (distance) P-C4' energy: -65.316
flat angles C4'-P-C4' energy: -73.838
flat angles P-C4'-P energy: -41.706
tors. eta vs tors. theta energy: -104.940
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -1145.621517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.621517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.929041 (E_RNA)
where:
Base-Base interactions energy: -798.082
where: short stacking energy: -336.257
Base-Backbone interact. energy: -0.500
local terms energy: -347.346705
where:
bonds (distance) C4'-P energy: -64.233
bonds (distance) P-C4' energy: -69.603
flat angles C4'-P-C4' energy: -71.284
flat angles P-C4'-P energy: -55.165
tors. eta vs tors. theta energy: -87.061
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -1067.888601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.888601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.023704 (E_RNA)
where:
Base-Base interactions energy: -738.431
where: short stacking energy: -301.352
Base-Backbone interact. energy: 0.211
local terms energy: -329.804011
where:
bonds (distance) C4'-P energy: -59.613
bonds (distance) P-C4' energy: -63.986
flat angles C4'-P-C4' energy: -68.155
flat angles P-C4'-P energy: -53.480
tors. eta vs tors. theta energy: -84.570
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -1049.677418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.677418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.441302 (E_RNA)
where:
Base-Base interactions energy: -732.975
where: short stacking energy: -314.361
Base-Backbone interact. energy: -0.025
local terms energy: -317.441292
where:
bonds (distance) C4'-P energy: -42.226
bonds (distance) P-C4' energy: -66.620
flat angles C4'-P-C4' energy: -71.880
flat angles P-C4'-P energy: -46.817
tors. eta vs tors. theta energy: -89.898
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -984.054783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.054783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.161929 (E_RNA)
where:
Base-Base interactions energy: -684.833
where: short stacking energy: -287.116
Base-Backbone interact. energy: 2.834
local terms energy: -303.163402
where:
bonds (distance) C4'-P energy: -56.341
bonds (distance) P-C4' energy: -53.838
flat angles C4'-P-C4' energy: -65.736
flat angles P-C4'-P energy: -40.998
tors. eta vs tors. theta energy: -86.251
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: 7, replica: 7
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -833.905420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.905420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.404560 (E_RNA)
where:
Base-Base interactions energy: -557.293
where: short stacking energy: -242.031
Base-Backbone interact. energy: -1.162
local terms energy: -275.950181
where:
bonds (distance) C4'-P energy: -60.233
bonds (distance) P-C4' energy: -58.813
flat angles C4'-P-C4' energy: -62.313
flat angles P-C4'-P energy: -25.554
tors. eta vs tors. theta energy: -69.038
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -777.277597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.277597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.975961 (E_RNA)
where:
Base-Base interactions energy: -521.669
where: short stacking energy: -222.317
Base-Backbone interact. energy: -0.864
local terms energy: -255.442672
where:
bonds (distance) C4'-P energy: -63.035
bonds (distance) P-C4' energy: -55.830
flat angles C4'-P-C4' energy: -57.762
flat angles P-C4'-P energy: -33.589
tors. eta vs tors. theta energy: -45.226
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -788.600850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.600850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.780695 (E_RNA)
where:
Base-Base interactions energy: -509.415
where: short stacking energy: -220.751
Base-Backbone interact. energy: 0.073
local terms energy: -280.438086
where:
bonds (distance) C4'-P energy: -66.400
bonds (distance) P-C4' energy: -71.348
flat angles C4'-P-C4' energy: -49.448
flat angles P-C4'-P energy: -40.115
tors. eta vs tors. theta energy: -53.128
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: 10, replica: 6
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -741.738797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.738797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.416160 (E_RNA)
where:
Base-Base interactions energy: -519.515
where: short stacking energy: -225.429
Base-Backbone interact. energy: -0.877
local terms energy: -222.024001
where:
bonds (distance) C4'-P energy: -48.259
bonds (distance) P-C4' energy: -38.213
flat angles C4'-P-C4' energy: -52.823
flat angles P-C4'-P energy: -35.240
tors. eta vs tors. theta energy: -47.489
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -1281.593747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.593747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.743123 (E_RNA)
where:
Base-Base interactions energy: -907.933
where: short stacking energy: -365.776
Base-Backbone interact. energy: -0.856
local terms energy: -374.091336
where:
bonds (distance) C4'-P energy: -71.357
bonds (distance) P-C4' energy: -71.898
flat angles C4'-P-C4' energy: -78.975
flat angles P-C4'-P energy: -49.640
tors. eta vs tors. theta energy: -102.221
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -1198.485416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.485416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.507221 (E_RNA)
where:
Base-Base interactions energy: -843.199
where: short stacking energy: -351.704
Base-Backbone interact. energy: -2.658
local terms energy: -352.650172
where:
bonds (distance) C4'-P energy: -60.645
bonds (distance) P-C4' energy: -68.867
flat angles C4'-P-C4' energy: -77.489
flat angles P-C4'-P energy: -51.536
tors. eta vs tors. theta energy: -94.113
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -1193.514371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.514371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.559275 (E_RNA)
where:
Base-Base interactions energy: -849.329
where: short stacking energy: -335.484
Base-Backbone interact. energy: -0.883
local terms energy: -343.347318
where:
bonds (distance) C4'-P energy: -60.590
bonds (distance) P-C4' energy: -60.508
flat angles C4'-P-C4' energy: -79.076
flat angles P-C4'-P energy: -49.632
tors. eta vs tors. theta energy: -93.541
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -1102.854793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.854793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.255080 (E_RNA)
where:
Base-Base interactions energy: -772.652
where: short stacking energy: -299.392
Base-Backbone interact. energy: -1.084
local terms energy: -329.519464
where:
bonds (distance) C4'-P energy: -61.062
bonds (distance) P-C4' energy: -65.074
flat angles C4'-P-C4' energy: -70.004
flat angles P-C4'-P energy: -45.795
tors. eta vs tors. theta energy: -87.585
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -1008.300724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.300724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.674321 (E_RNA)
where:
Base-Base interactions energy: -696.296
where: short stacking energy: -277.161
Base-Backbone interact. energy: -0.593
local terms energy: -311.785826
where:
bonds (distance) C4'-P energy: -58.126
bonds (distance) P-C4' energy: -68.444
flat angles C4'-P-C4' energy: -66.989
flat angles P-C4'-P energy: -44.839
tors. eta vs tors. theta energy: -73.388
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -985.848309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.848309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.327722 (E_RNA)
where:
Base-Base interactions energy: -681.672
where: short stacking energy: -286.476
Base-Backbone interact. energy: -1.704
local terms energy: -304.951392
where:
bonds (distance) C4'-P energy: -60.138
bonds (distance) P-C4' energy: -62.320
flat angles C4'-P-C4' energy: -58.575
flat angles P-C4'-P energy: -45.799
tors. eta vs tors. theta energy: -78.119
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: 7
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -849.145456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.145456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.155936 (E_RNA)
where:
Base-Base interactions energy: -549.801
where: short stacking energy: -250.225
Base-Backbone interact. energy: -1.234
local terms energy: -299.120754
where:
bonds (distance) C4'-P energy: -62.373
bonds (distance) P-C4' energy: -64.186
flat angles C4'-P-C4' energy: -62.704
flat angles P-C4'-P energy: -46.702
tors. eta vs tors. theta energy: -63.155
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -816.121351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.121351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.651846 (E_RNA)
where:
Base-Base interactions energy: -542.774
where: short stacking energy: -233.779
Base-Backbone interact. energy: -0.682
local terms energy: -273.195983
where:
bonds (distance) C4'-P energy: -59.768
bonds (distance) P-C4' energy: -58.754
flat angles C4'-P-C4' energy: -63.030
flat angles P-C4'-P energy: -36.219
tors. eta vs tors. theta energy: -55.425
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -788.194601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.194601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.637120 (E_RNA)
where:
Base-Base interactions energy: -543.235
where: short stacking energy: -231.174
Base-Backbone interact. energy: -0.723
local terms energy: -244.678375
where:
bonds (distance) C4'-P energy: -47.456
bonds (distance) P-C4' energy: -58.826
flat angles C4'-P-C4' energy: -50.794
flat angles P-C4'-P energy: -36.912
tors. eta vs tors. theta energy: -50.690
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -727.979183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.979183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.599743 (E_RNA)
where:
Base-Base interactions energy: -489.004
where: short stacking energy: -210.772
Base-Backbone interact. energy: 0.202
local terms energy: -239.797700
where:
bonds (distance) C4'-P energy: -53.967
bonds (distance) P-C4' energy: -48.642
flat angles C4'-P-C4' energy: -61.071
flat angles P-C4'-P energy: -32.949
tors. eta vs tors. theta energy: -43.168
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -1285.428276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.428276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.668962 (E_RNA)
where:
Base-Base interactions energy: -908.014
where: short stacking energy: -371.381
Base-Backbone interact. energy: -1.279
local terms energy: -376.968554
where:
bonds (distance) C4'-P energy: -67.120
bonds (distance) P-C4' energy: -70.829
flat angles C4'-P-C4' energy: -73.477
flat angles P-C4'-P energy: -58.437
tors. eta vs tors. theta energy: -107.105
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -1189.240230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.240230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.709336 (E_RNA)
where:
Base-Base interactions energy: -852.695
where: short stacking energy: -334.775
Base-Backbone interact. energy: -0.689
local terms energy: -336.324774
where:
bonds (distance) C4'-P energy: -70.445
bonds (distance) P-C4' energy: -66.656
flat angles C4'-P-C4' energy: -65.960
flat angles P-C4'-P energy: -42.703
tors. eta vs tors. theta energy: -90.561
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -1180.832401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.832401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.044526 (E_RNA)
where:
Base-Base interactions energy: -841.922
where: short stacking energy: -342.246
Base-Backbone interact. energy: -1.749
local terms energy: -337.711353
where:
bonds (distance) C4'-P energy: -57.954
bonds (distance) P-C4' energy: -59.011
flat angles C4'-P-C4' energy: -73.575
flat angles P-C4'-P energy: -46.252
tors. eta vs tors. theta energy: -100.919
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -1112.351077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.351077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.766434 (E_RNA)
where:
Base-Base interactions energy: -786.824
where: short stacking energy: -323.927
Base-Backbone interact. energy: -1.728
local terms energy: -324.215256
where:
bonds (distance) C4'-P energy: -60.622
bonds (distance) P-C4' energy: -59.606
flat angles C4'-P-C4' energy: -70.424
flat angles P-C4'-P energy: -45.749
tors. eta vs tors. theta energy: -87.815
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -1007.302785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.302785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.351377 (E_RNA)
where:
Base-Base interactions energy: -703.000
where: short stacking energy: -277.028
Base-Backbone interact. energy: 0.709
local terms energy: -305.060904
where:
bonds (distance) C4'-P energy: -63.816
bonds (distance) P-C4' energy: -67.599
flat angles C4'-P-C4' energy: -61.746
flat angles P-C4'-P energy: -33.815
tors. eta vs tors. theta energy: -78.085
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -975.479681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.479681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.523484 (E_RNA)
where:
Base-Base interactions energy: -691.198
where: short stacking energy: -292.864
Base-Backbone interact. energy: 1.266
local terms energy: -288.591614
where:
bonds (distance) C4'-P energy: -49.324
bonds (distance) P-C4' energy: -60.852
flat angles C4'-P-C4' energy: -66.759
flat angles P-C4'-P energy: -35.905
tors. eta vs tors. theta energy: -75.751
Dist. restrs. and SS energy: 3.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -837.463166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.463166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.313644 (E_RNA)
where:
Base-Base interactions energy: -543.470
where: short stacking energy: -249.794
Base-Backbone interact. energy: -0.556
local terms energy: -294.994371
where:
bonds (distance) C4'-P energy: -55.535
bonds (distance) P-C4' energy: -53.645
flat angles C4'-P-C4' energy: -74.822
flat angles P-C4'-P energy: -41.191
tors. eta vs tors. theta energy: -69.802
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -793.623429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.623429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.042520 (E_RNA)
where:
Base-Base interactions energy: -533.030
where: short stacking energy: -234.936
Base-Backbone interact. energy: 1.939
local terms energy: -262.951951
where:
bonds (distance) C4'-P energy: -54.676
bonds (distance) P-C4' energy: -53.150
flat angles C4'-P-C4' energy: -57.812
flat angles P-C4'-P energy: -40.633
tors. eta vs tors. theta energy: -56.681
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -773.226711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.226711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.556927 (E_RNA)
where:
Base-Base interactions energy: -512.127
where: short stacking energy: -208.528
Base-Backbone interact. energy: 1.770
local terms energy: -263.200166
where:
bonds (distance) C4'-P energy: -60.152
bonds (distance) P-C4' energy: -65.805
flat angles C4'-P-C4' energy: -50.445
flat angles P-C4'-P energy: -26.422
tors. eta vs tors. theta energy: -60.376
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -729.721109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.721109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.823023 (E_RNA)
where:
Base-Base interactions energy: -499.399
where: short stacking energy: -215.709
Base-Backbone interact. energy: 6.066
local terms energy: -238.489443
where:
bonds (distance) C4'-P energy: -59.635
bonds (distance) P-C4' energy: -60.608
flat angles C4'-P-C4' energy: -55.621
flat angles P-C4'-P energy: -16.163
tors. eta vs tors. theta energy: -46.462
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: 1, replica: 4
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -1279.680067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.680067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.868149 (E_RNA)
where:
Base-Base interactions energy: -915.645
where: short stacking energy: -367.878
Base-Backbone interact. energy: -0.773
local terms energy: -364.056289
where:
bonds (distance) C4'-P energy: -55.877
bonds (distance) P-C4' energy: -70.346
flat angles C4'-P-C4' energy: -81.360
flat angles P-C4'-P energy: -54.875
tors. eta vs tors. theta energy: -101.598
Dist. restrs. and SS energy: 0.188 (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: 2
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -1218.585172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.585172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.078566 (E_RNA)
where:
Base-Base interactions energy: -856.578
where: short stacking energy: -355.689
Base-Backbone interact. energy: -0.651
local terms energy: -361.849544
where:
bonds (distance) C4'-P energy: -63.061
bonds (distance) P-C4' energy: -74.823
flat angles C4'-P-C4' energy: -72.794
flat angles P-C4'-P energy: -52.835
tors. eta vs tors. theta energy: -98.337
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -1203.774419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.774419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.661168 (E_RNA)
where:
Base-Base interactions energy: -850.133
where: short stacking energy: -351.571
Base-Backbone interact. energy: -2.738
local terms energy: -353.336342
where:
bonds (distance) C4'-P energy: -61.819
bonds (distance) P-C4' energy: -60.473
flat angles C4'-P-C4' energy: -82.907
flat angles P-C4'-P energy: -52.237
tors. eta vs tors. theta energy: -95.900
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -1112.206026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.206026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.829600 (E_RNA)
where:
Base-Base interactions energy: -756.841
where: short stacking energy: -305.431
Base-Backbone interact. energy: -2.177
local terms energy: -353.811713
where:
bonds (distance) C4'-P energy: -64.144
bonds (distance) P-C4' energy: -72.924
flat angles C4'-P-C4' energy: -75.412
flat angles P-C4'-P energy: -51.904
tors. eta vs tors. theta energy: -89.427
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -1012.775918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.775918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.150087 (E_RNA)
where:
Base-Base interactions energy: -704.167
where: short stacking energy: -280.098
Base-Backbone interact. energy: -1.066
local terms energy: -307.917013
where:
bonds (distance) C4'-P energy: -59.700
bonds (distance) P-C4' energy: -59.759
flat angles C4'-P-C4' energy: -64.690
flat angles P-C4'-P energy: -44.635
tors. eta vs tors. theta energy: -79.134
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -996.565086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.565086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.943311 (E_RNA)
where:
Base-Base interactions energy: -681.502
where: short stacking energy: -279.731
Base-Backbone interact. energy: -0.925
local terms energy: -317.516731
where:
bonds (distance) C4'-P energy: -63.076
bonds (distance) P-C4' energy: -67.684
flat angles C4'-P-C4' energy: -67.762
flat angles P-C4'-P energy: -45.841
tors. eta vs tors. theta energy: -73.154
Dist. restrs. and SS energy: 3.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -880.851284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.851284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.647376 (E_RNA)
where:
Base-Base interactions energy: -599.155
where: short stacking energy: -253.195
Base-Backbone interact. energy: 0.855
local terms energy: -283.347888
where:
bonds (distance) C4'-P energy: -63.093
bonds (distance) P-C4' energy: -53.772
flat angles C4'-P-C4' energy: -65.135
flat angles P-C4'-P energy: -42.065
tors. eta vs tors. theta energy: -59.282
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -784.680180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.680180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.072608 (E_RNA)
where:
Base-Base interactions energy: -541.826
where: short stacking energy: -231.324
Base-Backbone interact. energy: 3.524
local terms energy: -247.770692
where:
bonds (distance) C4'-P energy: -44.314
bonds (distance) P-C4' energy: -72.453
flat angles C4'-P-C4' energy: -51.816
flat angles P-C4'-P energy: -30.920
tors. eta vs tors. theta energy: -48.268
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: 1
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -772.611147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.611147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.107161 (E_RNA)
where:
Base-Base interactions energy: -520.796
where: short stacking energy: -225.082
Base-Backbone interact. energy: -0.321
local terms energy: -251.989719
where:
bonds (distance) C4'-P energy: -56.012
bonds (distance) P-C4' energy: -54.445
flat angles C4'-P-C4' energy: -50.073
flat angles P-C4'-P energy: -37.278
tors. eta vs tors. theta energy: -54.182
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -722.215186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.215186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.481808 (E_RNA)
where:
Base-Base interactions energy: -481.115
where: short stacking energy: -196.054
Base-Backbone interact. energy: -0.735
local terms energy: -240.631347
where:
bonds (distance) C4'-P energy: -54.720
bonds (distance) P-C4' energy: -53.656
flat angles C4'-P-C4' energy: -50.448
flat angles P-C4'-P energy: -39.304
tors. eta vs tors. theta energy: -42.503
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -1270.276562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.276562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.574391 (E_RNA)
where:
Base-Base interactions energy: -911.376
where: short stacking energy: -358.130
Base-Backbone interact. energy: 0.531
local terms energy: -359.728559
where:
bonds (distance) C4'-P energy: -69.055
bonds (distance) P-C4' energy: -65.395
flat angles C4'-P-C4' energy: -80.765
flat angles P-C4'-P energy: -51.680
tors. eta vs tors. theta energy: -92.833
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -1189.695320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.695320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.079862 (E_RNA)
where:
Base-Base interactions energy: -816.270
where: short stacking energy: -350.152
Base-Backbone interact. energy: -0.436
local terms energy: -373.373245
where:
bonds (distance) C4'-P energy: -72.055
bonds (distance) P-C4' energy: -68.867
flat angles C4'-P-C4' energy: -77.251
flat angles P-C4'-P energy: -56.103
tors. eta vs tors. theta energy: -99.097
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -1167.913783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.913783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.587637 (E_RNA)
where:
Base-Base interactions energy: -833.183
where: short stacking energy: -340.625
Base-Backbone interact. energy: -1.148
local terms energy: -334.359221
where:
bonds (distance) C4'-P energy: -52.632
bonds (distance) P-C4' energy: -64.794
flat angles C4'-P-C4' energy: -74.794
flat angles P-C4'-P energy: -49.471
tors. eta vs tors. theta energy: -92.669
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -1071.740507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.740507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.050774 (E_RNA)
where:
Base-Base interactions energy: -735.652
where: short stacking energy: -293.939
Base-Backbone interact. energy: -0.302
local terms energy: -336.096306
where:
bonds (distance) C4'-P energy: -63.790
bonds (distance) P-C4' energy: -67.392
flat angles C4'-P-C4' energy: -66.017
flat angles P-C4'-P energy: -54.842
tors. eta vs tors. theta energy: -84.055
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -1039.079928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.079928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.315443 (E_RNA)
where:
Base-Base interactions energy: -725.871
where: short stacking energy: -303.399
Base-Backbone interact. energy: -1.453
local terms energy: -311.990936
where:
bonds (distance) C4'-P energy: -64.384
bonds (distance) P-C4' energy: -51.086
flat angles C4'-P-C4' energy: -70.091
flat angles P-C4'-P energy: -37.705
tors. eta vs tors. theta energy: -88.724
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -984.507016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.507016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.775712 (E_RNA)
where:
Base-Base interactions energy: -690.238
where: short stacking energy: -281.577
Base-Backbone interact. energy: -1.485
local terms energy: -297.388477
where:
bonds (distance) C4'-P energy: -54.906
bonds (distance) P-C4' energy: -66.373
flat angles C4'-P-C4' energy: -64.500
flat angles P-C4'-P energy: -41.724
tors. eta vs tors. theta energy: -69.886
Dist. restrs. and SS energy: 4.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -869.930629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.930629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.904374 (E_RNA)
where:
Base-Base interactions energy: -596.437
where: short stacking energy: -241.040
Base-Backbone interact. energy: -1.265
local terms energy: -273.202874
where:
bonds (distance) C4'-P energy: -48.821
bonds (distance) P-C4' energy: -61.250
flat angles C4'-P-C4' energy: -62.620
flat angles P-C4'-P energy: -39.279
tors. eta vs tors. theta energy: -61.233
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -789.679387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.679387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.855093 (E_RNA)
where:
Base-Base interactions energy: -542.782
where: short stacking energy: -226.794
Base-Backbone interact. energy: -1.351
local terms energy: -245.722518
where:
bonds (distance) C4'-P energy: -43.463
bonds (distance) P-C4' energy: -64.346
flat angles C4'-P-C4' energy: -50.378
flat angles P-C4'-P energy: -43.652
tors. eta vs tors. theta energy: -43.883
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -745.859018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.859018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.337977 (E_RNA)
where:
Base-Base interactions energy: -499.496
where: short stacking energy: -211.423
Base-Backbone interact. energy: -0.706
local terms energy: -247.135428
where:
bonds (distance) C4'-P energy: -56.091
bonds (distance) P-C4' energy: -45.472
flat angles C4'-P-C4' energy: -60.805
flat angles P-C4'-P energy: -36.492
tors. eta vs tors. theta energy: -48.275
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: 10, replica: 1
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -752.543113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.543113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.306942 (E_RNA)
where:
Base-Base interactions energy: -502.323
where: short stacking energy: -209.000
Base-Backbone interact. energy: -0.021
local terms energy: -250.962626
where:
bonds (distance) C4'-P energy: -53.293
bonds (distance) P-C4' energy: -58.281
flat angles C4'-P-C4' energy: -63.302
flat angles P-C4'-P energy: -32.078
tors. eta vs tors. theta energy: -44.009
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: 1, replica: 4
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -1286.618451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.618451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.966178 (E_RNA)
where:
Base-Base interactions energy: -922.866
where: short stacking energy: -357.051
Base-Backbone interact. energy: -2.158
local terms energy: -361.942267
where:
bonds (distance) C4'-P energy: -66.338
bonds (distance) P-C4' energy: -67.021
flat angles C4'-P-C4' energy: -80.486
flat angles P-C4'-P energy: -55.593
tors. eta vs tors. theta energy: -92.504
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -1206.930396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.930396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.236665 (E_RNA)
where:
Base-Base interactions energy: -848.264
where: short stacking energy: -352.225
Base-Backbone interact. energy: -1.269
local terms energy: -357.703834
where:
bonds (distance) C4'-P energy: -72.235
bonds (distance) P-C4' energy: -71.141
flat angles C4'-P-C4' energy: -70.687
flat angles P-C4'-P energy: -49.151
tors. eta vs tors. theta energy: -94.489
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -1172.723498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.723498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.067610 (E_RNA)
where:
Base-Base interactions energy: -824.571
where: short stacking energy: -332.906
Base-Backbone interact. energy: -2.330
local terms energy: -346.166165
where:
bonds (distance) C4'-P energy: -66.460
bonds (distance) P-C4' energy: -62.097
flat angles C4'-P-C4' energy: -77.637
flat angles P-C4'-P energy: -46.452
tors. eta vs tors. theta energy: -93.520
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -1078.206499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.206499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.478523 (E_RNA)
where:
Base-Base interactions energy: -730.104
where: short stacking energy: -306.105
Base-Backbone interact. energy: 1.204
local terms energy: -349.578303
where:
bonds (distance) C4'-P energy: -68.792
bonds (distance) P-C4' energy: -69.687
flat angles C4'-P-C4' energy: -68.006
flat angles P-C4'-P energy: -55.681
tors. eta vs tors. theta energy: -87.412
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -1050.796457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.796457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.009250 (E_RNA)
where:
Base-Base interactions energy: -742.877
where: short stacking energy: -319.825
Base-Backbone interact. energy: -1.259
local terms energy: -306.873483
where:
bonds (distance) C4'-P energy: -71.370
bonds (distance) P-C4' energy: -58.724
flat angles C4'-P-C4' energy: -57.753
flat angles P-C4'-P energy: -37.127
tors. eta vs tors. theta energy: -81.898
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -996.917656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.917656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.530306 (E_RNA)
where:
Base-Base interactions energy: -695.013
where: short stacking energy: -282.901
Base-Backbone interact. energy: 3.333
local terms energy: -309.850623
where:
bonds (distance) C4'-P energy: -60.550
bonds (distance) P-C4' energy: -56.593
flat angles C4'-P-C4' energy: -73.616
flat angles P-C4'-P energy: -40.967
tors. eta vs tors. theta energy: -78.125
Dist. restrs. and SS energy: 4.613 (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: 7
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -839.056754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.056754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.608071 (E_RNA)
where:
Base-Base interactions energy: -571.308
where: short stacking energy: -253.807
Base-Backbone interact. energy: -1.113
local terms energy: -267.186667
where:
bonds (distance) C4'-P energy: -53.227
bonds (distance) P-C4' energy: -47.820
flat angles C4'-P-C4' energy: -69.238
flat angles P-C4'-P energy: -33.938
tors. eta vs tors. theta energy: -62.964
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -796.471746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.471746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.632847 (E_RNA)
where:
Base-Base interactions energy: -532.012
where: short stacking energy: -232.538
Base-Backbone interact. energy: -0.998
local terms energy: -267.623502
where:
bonds (distance) C4'-P energy: -56.557
bonds (distance) P-C4' energy: -61.901
flat angles C4'-P-C4' energy: -59.340
flat angles P-C4'-P energy: -39.321
tors. eta vs tors. theta energy: -50.505
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: 9, replica: 6
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -761.471258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.471258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.537497 (E_RNA)
where:
Base-Base interactions energy: -511.918
where: short stacking energy: -229.746
Base-Backbone interact. energy: 0.651
local terms energy: -251.270385
where:
bonds (distance) C4'-P energy: -47.843
bonds (distance) P-C4' energy: -48.794
flat angles C4'-P-C4' energy: -61.600
flat angles P-C4'-P energy: -45.833
tors. eta vs tors. theta energy: -47.202
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -781.626177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.626177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.134772 (E_RNA)
where:
Base-Base interactions energy: -515.930
where: short stacking energy: -211.000
Base-Backbone interact. energy: -1.977
local terms energy: -264.227791
where:
bonds (distance) C4'-P energy: -57.333
bonds (distance) P-C4' energy: -54.888
flat angles C4'-P-C4' energy: -68.680
flat angles P-C4'-P energy: -38.003
tors. eta vs tors. theta energy: -45.325
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -1273.240920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.240920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.671883 (E_RNA)
where:
Base-Base interactions energy: -895.531
where: short stacking energy: -366.117
Base-Backbone interact. energy: -1.958
local terms energy: -377.454338
where:
bonds (distance) C4'-P energy: -70.671
bonds (distance) P-C4' energy: -67.040
flat angles C4'-P-C4' energy: -82.396
flat angles P-C4'-P energy: -53.203
tors. eta vs tors. theta energy: -104.144
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -1195.431098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.431098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.546709 (E_RNA)
where:
Base-Base interactions energy: -837.713
where: short stacking energy: -355.954
Base-Backbone interact. energy: -0.665
local terms energy: -357.169226
where:
bonds (distance) C4'-P energy: -48.918
bonds (distance) P-C4' energy: -72.744
flat angles C4'-P-C4' energy: -72.508
flat angles P-C4'-P energy: -61.200
tors. eta vs tors. theta energy: -101.799
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -1181.608593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.608593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.084516 (E_RNA)
where:
Base-Base interactions energy: -843.874
where: short stacking energy: -341.593
Base-Backbone interact. energy: -1.909
local terms energy: -336.301076
where:
bonds (distance) C4'-P energy: -52.304
bonds (distance) P-C4' energy: -54.309
flat angles C4'-P-C4' energy: -71.891
flat angles P-C4'-P energy: -52.282
tors. eta vs tors. theta energy: -105.515
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -1067.489758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.489758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.304042 (E_RNA)
where:
Base-Base interactions energy: -724.754
where: short stacking energy: -300.002
Base-Backbone interact. energy: -2.287
local terms energy: -341.262967
where:
bonds (distance) C4'-P energy: -59.594
bonds (distance) P-C4' energy: -77.104
flat angles C4'-P-C4' energy: -72.554
flat angles P-C4'-P energy: -44.023
tors. eta vs tors. theta energy: -87.988
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -1047.767378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.767378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.713726 (E_RNA)
where:
Base-Base interactions energy: -719.370
where: short stacking energy: -307.575
Base-Backbone interact. energy: -1.985
local terms energy: -327.359383
where:
bonds (distance) C4'-P energy: -54.597
bonds (distance) P-C4' energy: -54.842
flat angles C4'-P-C4' energy: -81.166
flat angles P-C4'-P energy: -47.894
tors. eta vs tors. theta energy: -88.861
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -995.841543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.841543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.248532 (E_RNA)
where:
Base-Base interactions energy: -699.705
where: short stacking energy: -309.534
Base-Backbone interact. energy: -0.416
local terms energy: -301.128112
where:
bonds (distance) C4'-P energy: -55.959
bonds (distance) P-C4' energy: -54.141
flat angles C4'-P-C4' energy: -64.088
flat angles P-C4'-P energy: -43.253
tors. eta vs tors. theta energy: -83.687
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: 7, replica: 8
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -842.587047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.587047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.314943 (E_RNA)
where:
Base-Base interactions energy: -554.340
where: short stacking energy: -242.717
Base-Backbone interact. energy: 0.812
local terms energy: -289.786743
where:
bonds (distance) C4'-P energy: -55.431
bonds (distance) P-C4' energy: -53.373
flat angles C4'-P-C4' energy: -72.314
flat angles P-C4'-P energy: -43.722
tors. eta vs tors. theta energy: -64.947
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -780.475119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.475119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.320839 (E_RNA)
where:
Base-Base interactions energy: -517.014
where: short stacking energy: -209.888
Base-Backbone interact. energy: -0.960
local terms energy: -264.040816
where:
bonds (distance) C4'-P energy: -65.154
bonds (distance) P-C4' energy: -47.148
flat angles C4'-P-C4' energy: -58.448
flat angles P-C4'-P energy: -47.281
tors. eta vs tors. theta energy: -46.009
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -809.683398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.683398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.178768 (E_RNA)
where:
Base-Base interactions energy: -552.375
where: short stacking energy: -236.462
Base-Backbone interact. energy: 0.590
local terms energy: -258.394523
where:
bonds (distance) C4'-P energy: -55.772
bonds (distance) P-C4' energy: -50.833
flat angles C4'-P-C4' energy: -60.249
flat angles P-C4'-P energy: -37.127
tors. eta vs tors. theta energy: -54.413
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -763.751377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.751377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.911920 (E_RNA)
where:
Base-Base interactions energy: -516.038
where: short stacking energy: -210.267
Base-Backbone interact. energy: -1.931
local terms energy: -246.942901
where:
bonds (distance) C4'-P energy: -48.028
bonds (distance) P-C4' energy: -46.561
flat angles C4'-P-C4' energy: -59.988
flat angles P-C4'-P energy: -34.084
tors. eta vs tors. theta energy: -58.283
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: 1, replica: 4
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -1267.621196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.621196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.840982 (E_RNA)
where:
Base-Base interactions energy: -903.724
where: short stacking energy: -357.119
Base-Backbone interact. energy: -1.592
local terms energy: -362.718007
where:
bonds (distance) C4'-P energy: -62.425
bonds (distance) P-C4' energy: -73.362
flat angles C4'-P-C4' energy: -81.328
flat angles P-C4'-P energy: -48.401
tors. eta vs tors. theta energy: -97.202
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -1211.099632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.099632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.366309 (E_RNA)
where:
Base-Base interactions energy: -862.147
where: short stacking energy: -357.369
Base-Backbone interact. energy: -0.393
local terms energy: -348.826298
where:
bonds (distance) C4'-P energy: -63.599
bonds (distance) P-C4' energy: -68.161
flat angles C4'-P-C4' energy: -70.554
flat angles P-C4'-P energy: -45.318
tors. eta vs tors. theta energy: -101.194
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -1148.208592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.208592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.890286 (E_RNA)
where:
Base-Base interactions energy: -816.789
where: short stacking energy: -339.864
Base-Backbone interact. energy: -0.890
local terms energy: -331.211182
where:
bonds (distance) C4'-P energy: -57.334
bonds (distance) P-C4' energy: -56.090
flat angles C4'-P-C4' energy: -80.583
flat angles P-C4'-P energy: -42.391
tors. eta vs tors. theta energy: -94.813
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -1088.588462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.588462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.337346 (E_RNA)
where:
Base-Base interactions energy: -738.967
where: short stacking energy: -326.929
Base-Backbone interact. energy: -2.147
local terms energy: -348.223996
where:
bonds (distance) C4'-P energy: -55.783
bonds (distance) P-C4' energy: -70.903
flat angles C4'-P-C4' energy: -77.821
flat angles P-C4'-P energy: -49.705
tors. eta vs tors. theta energy: -94.012
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -1048.366183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.366183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.995447 (E_RNA)
where:
Base-Base interactions energy: -718.763
where: short stacking energy: -294.429
Base-Backbone interact. energy: -0.217
local terms energy: -330.015139
where:
bonds (distance) C4'-P energy: -59.777
bonds (distance) P-C4' energy: -67.193
flat angles C4'-P-C4' energy: -71.066
flat angles P-C4'-P energy: -44.336
tors. eta vs tors. theta energy: -87.644
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -989.958960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.958960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.435885 (E_RNA)
where:
Base-Base interactions energy: -707.720
where: short stacking energy: -307.445
Base-Backbone interact. energy: -0.149
local terms energy: -286.567575
where:
bonds (distance) C4'-P energy: -54.837
bonds (distance) P-C4' energy: -51.893
flat angles C4'-P-C4' energy: -63.515
flat angles P-C4'-P energy: -34.635
tors. eta vs tors. theta energy: -81.688
Dist. restrs. and SS energy: 4.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -839.544038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.544038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.077454 (E_RNA)
where:
Base-Base interactions energy: -568.713
where: short stacking energy: -253.482
Base-Backbone interact. energy: 0.014
local terms energy: -272.378158
where:
bonds (distance) C4'-P energy: -57.827
bonds (distance) P-C4' energy: -44.984
flat angles C4'-P-C4' energy: -69.675
flat angles P-C4'-P energy: -43.859
tors. eta vs tors. theta energy: -56.033
Dist. restrs. and SS energy: 1.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -799.937183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.937183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.254293 (E_RNA)
where:
Base-Base interactions energy: -531.849
where: short stacking energy: -232.604
Base-Backbone interact. energy: 0.405
local terms energy: -268.810122
where:
bonds (distance) C4'-P energy: -43.585
bonds (distance) P-C4' energy: -61.984
flat angles C4'-P-C4' energy: -65.170
flat angles P-C4'-P energy: -40.650
tors. eta vs tors. theta energy: -57.420
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -798.285171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.285171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.645693 (E_RNA)
where:
Base-Base interactions energy: -521.547
where: short stacking energy: -225.918
Base-Backbone interact. energy: 3.838
local terms energy: -280.937201
where:
bonds (distance) C4'-P energy: -65.001
bonds (distance) P-C4' energy: -63.204
flat angles C4'-P-C4' energy: -60.320
flat angles P-C4'-P energy: -45.337
tors. eta vs tors. theta energy: -47.075
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -745.815943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.815943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.276498 (E_RNA)
where:
Base-Base interactions energy: -485.692
where: short stacking energy: -208.623
Base-Backbone interact. energy: -0.261
local terms energy: -262.323986
where:
bonds (distance) C4'-P energy: -65.231
bonds (distance) P-C4' energy: -48.800
flat angles C4'-P-C4' energy: -55.281
flat angles P-C4'-P energy: -45.457
tors. eta vs tors. theta energy: -47.555
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: 1, replica: 10
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -1218.774601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.774601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.981070 (E_RNA)
where:
Base-Base interactions energy: -865.733
where: short stacking energy: -354.606
Base-Backbone interact. energy: -1.810
local terms energy: -351.438938
where:
bonds (distance) C4'-P energy: -64.832
bonds (distance) P-C4' energy: -71.616
flat angles C4'-P-C4' energy: -71.117
flat angles P-C4'-P energy: -48.333
tors. eta vs tors. theta energy: -95.541
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -1257.281442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.281442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.910112 (E_RNA)
where:
Base-Base interactions energy: -886.507
where: short stacking energy: -357.722
Base-Backbone interact. energy: -1.012
local terms energy: -370.930853
where:
bonds (distance) C4'-P energy: -62.037
bonds (distance) P-C4' energy: -68.724
flat angles C4'-P-C4' energy: -80.406
flat angles P-C4'-P energy: -54.999
tors. eta vs tors. theta energy: -104.765
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -1173.682558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.682558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.857661 (E_RNA)
where:
Base-Base interactions energy: -831.538
where: short stacking energy: -334.122
Base-Backbone interact. energy: -0.453
local terms energy: -341.867336
where:
bonds (distance) C4'-P energy: -55.836
bonds (distance) P-C4' energy: -68.203
flat angles C4'-P-C4' energy: -64.251
flat angles P-C4'-P energy: -58.897
tors. eta vs tors. theta energy: -94.680
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -1079.596527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.596527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.464159 (E_RNA)
where:
Base-Base interactions energy: -744.052
where: short stacking energy: -303.668
Base-Backbone interact. energy: -1.570
local terms energy: -334.841793
where:
bonds (distance) C4'-P energy: -67.478
bonds (distance) P-C4' energy: -62.856
flat angles C4'-P-C4' energy: -76.311
flat angles P-C4'-P energy: -38.144
tors. eta vs tors. theta energy: -90.053
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -1047.066603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.066603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.222610 (E_RNA)
where:
Base-Base interactions energy: -737.485
where: short stacking energy: -303.046
Base-Backbone interact. energy: -0.781
local terms energy: -308.956669
where:
bonds (distance) C4'-P energy: -60.693
bonds (distance) P-C4' energy: -55.824
flat angles C4'-P-C4' energy: -67.258
flat angles P-C4'-P energy: -39.140
tors. eta vs tors. theta energy: -86.041
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -1016.375715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.375715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.052524 (E_RNA)
where:
Base-Base interactions energy: -719.159
where: short stacking energy: -297.267
Base-Backbone interact. energy: -1.186
local terms energy: -301.707636
where:
bonds (distance) C4'-P energy: -57.569
bonds (distance) P-C4' energy: -58.983
flat angles C4'-P-C4' energy: -64.832
flat angles P-C4'-P energy: -43.818
tors. eta vs tors. theta energy: -76.506
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: 7, replica: 8
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -827.041292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.041292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.562712 (E_RNA)
where:
Base-Base interactions energy: -563.817
where: short stacking energy: -255.097
Base-Backbone interact. energy: -1.974
local terms energy: -261.771567
where:
bonds (distance) C4'-P energy: -59.631
bonds (distance) P-C4' energy: -44.202
flat angles C4'-P-C4' energy: -64.478
flat angles P-C4'-P energy: -37.208
tors. eta vs tors. theta energy: -56.253
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -826.174178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.174178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.673388 (E_RNA)
where:
Base-Base interactions energy: -547.678
where: short stacking energy: -237.386
Base-Backbone interact. energy: 0.203
local terms energy: -279.198115
where:
bonds (distance) C4'-P energy: -55.363
bonds (distance) P-C4' energy: -63.125
flat angles C4'-P-C4' energy: -66.600
flat angles P-C4'-P energy: -38.802
tors. eta vs tors. theta energy: -55.308
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -787.422678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.422678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.766355 (E_RNA)
where:
Base-Base interactions energy: -516.904
where: short stacking energy: -209.119
Base-Backbone interact. energy: -0.322
local terms energy: -270.540397
where:
bonds (distance) C4'-P energy: -62.086
bonds (distance) P-C4' energy: -64.685
flat angles C4'-P-C4' energy: -62.268
flat angles P-C4'-P energy: -34.824
tors. eta vs tors. theta energy: -46.678
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -773.573260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.573260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.134236 (E_RNA)
where:
Base-Base interactions energy: -540.356
where: short stacking energy: -218.609
Base-Backbone interact. energy: -1.354
local terms energy: -232.484803
where:
bonds (distance) C4'-P energy: -35.398
bonds (distance) P-C4' energy: -58.686
flat angles C4'-P-C4' energy: -63.409
flat angles P-C4'-P energy: -23.817
tors. eta vs tors. theta energy: -51.174
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -1254.014983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.014983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.210088 (E_RNA)
where:
Base-Base interactions energy: -870.367
where: short stacking energy: -353.601
Base-Backbone interact. energy: 1.055
local terms energy: -384.897632
where:
bonds (distance) C4'-P energy: -61.608
bonds (distance) P-C4' energy: -77.300
flat angles C4'-P-C4' energy: -79.100
flat angles P-C4'-P energy: -58.674
tors. eta vs tors. theta energy: -108.216
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -1240.449697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.449697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.186356 (E_RNA)
where:
Base-Base interactions energy: -886.089
where: short stacking energy: -364.302
Base-Backbone interact. energy: -1.171
local terms energy: -356.621455
where:
bonds (distance) C4'-P energy: -71.068
bonds (distance) P-C4' energy: -60.447
flat angles C4'-P-C4' energy: -78.387
flat angles P-C4'-P energy: -51.551
tors. eta vs tors. theta energy: -95.168
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.695 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -1173.782675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.782675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.091143 (E_RNA)
where:
Base-Base interactions energy: -837.099
where: short stacking energy: -332.394
Base-Backbone interact. energy: 1.272
local terms energy: -338.264020
where:
bonds (distance) C4'-P energy: -72.036
bonds (distance) P-C4' energy: -59.905
flat angles C4'-P-C4' energy: -72.952
flat angles P-C4'-P energy: -46.152
tors. eta vs tors. theta energy: -87.219
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -1064.414922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.414922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.940350 (E_RNA)
where:
Base-Base interactions energy: -737.764
where: short stacking energy: -307.939
Base-Backbone interact. energy: -2.038
local terms energy: -325.138494
where:
bonds (distance) C4'-P energy: -60.719
bonds (distance) P-C4' energy: -66.011
flat angles C4'-P-C4' energy: -70.786
flat angles P-C4'-P energy: -42.453
tors. eta vs tors. theta energy: -85.169
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -1000.576974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.576974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.116529 (E_RNA)
where:
Base-Base interactions energy: -701.598
where: short stacking energy: -307.228
Base-Backbone interact. energy: -1.688
local terms energy: -297.830459
where:
bonds (distance) C4'-P energy: -58.462
bonds (distance) P-C4' energy: -62.107
flat angles C4'-P-C4' energy: -60.573
flat angles P-C4'-P energy: -38.632
tors. eta vs tors. theta energy: -78.057
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -993.186095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.186095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.683910 (E_RNA)
where:
Base-Base interactions energy: -669.307
where: short stacking energy: -277.159
Base-Backbone interact. energy: -1.649
local terms energy: -325.727494
where:
bonds (distance) C4'-P energy: -58.622
bonds (distance) P-C4' energy: -65.829
flat angles C4'-P-C4' energy: -66.796
flat angles P-C4'-P energy: -52.180
tors. eta vs tors. theta energy: -82.299
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: 7, replica: 8
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -852.380417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.380417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.785934 (E_RNA)
where:
Base-Base interactions energy: -560.566
where: short stacking energy: -250.268
Base-Backbone interact. energy: 0.593
local terms energy: -292.812963
where:
bonds (distance) C4'-P energy: -62.675
bonds (distance) P-C4' energy: -61.031
flat angles C4'-P-C4' energy: -62.908
flat angles P-C4'-P energy: -43.895
tors. eta vs tors. theta energy: -62.304
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -802.453929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.453929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.260138 (E_RNA)
where:
Base-Base interactions energy: -530.326
where: short stacking energy: -231.398
Base-Backbone interact. energy: -0.407
local terms energy: -272.527038
where:
bonds (distance) C4'-P energy: -60.270
bonds (distance) P-C4' energy: -68.235
flat angles C4'-P-C4' energy: -53.667
flat angles P-C4'-P energy: -36.998
tors. eta vs tors. theta energy: -53.357
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -799.457367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.457367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.889051 (E_RNA)
where:
Base-Base interactions energy: -542.037
where: short stacking energy: -222.969
Base-Backbone interact. energy: -0.308
local terms energy: -257.543664
where:
bonds (distance) C4'-P energy: -54.474
bonds (distance) P-C4' energy: -65.470
flat angles C4'-P-C4' energy: -64.382
flat angles P-C4'-P energy: -31.204
tors. eta vs tors. theta energy: -42.014
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -764.367323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.367323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.149731 (E_RNA)
where:
Base-Base interactions energy: -511.880
where: short stacking energy: -216.836
Base-Backbone interact. energy: 0.815
local terms energy: -254.084690
where:
bonds (distance) C4'-P energy: -46.986
bonds (distance) P-C4' energy: -62.939
flat angles C4'-P-C4' energy: -63.079
flat angles P-C4'-P energy: -38.771
tors. eta vs tors. theta energy: -42.310
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -1260.824327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.824327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.304482 (E_RNA)
where:
Base-Base interactions energy: -890.403
where: short stacking energy: -359.413
Base-Backbone interact. energy: 3.727
local terms energy: -374.628542
where:
bonds (distance) C4'-P energy: -71.159
bonds (distance) P-C4' energy: -63.386
flat angles C4'-P-C4' energy: -72.348
flat angles P-C4'-P energy: -59.217
tors. eta vs tors. theta energy: -108.519
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -1237.313269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.313269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.180814 (E_RNA)
where:
Base-Base interactions energy: -890.786
where: short stacking energy: -353.174
Base-Backbone interact. energy: -0.720
local terms energy: -346.675236
where:
bonds (distance) C4'-P energy: -59.868
bonds (distance) P-C4' energy: -58.878
flat angles C4'-P-C4' energy: -79.615
flat angles P-C4'-P energy: -52.914
tors. eta vs tors. theta energy: -95.399
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -1174.348227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.348227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.691871 (E_RNA)
where:
Base-Base interactions energy: -831.562
where: short stacking energy: -346.481
Base-Backbone interact. energy: -1.074
local terms energy: -342.056367
where:
bonds (distance) C4'-P energy: -61.800
bonds (distance) P-C4' energy: -66.341
flat angles C4'-P-C4' energy: -76.121
flat angles P-C4'-P energy: -44.827
tors. eta vs tors. theta energy: -92.968
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -1068.600331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.600331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.089896 (E_RNA)
where:
Base-Base interactions energy: -726.155
where: short stacking energy: -311.574
Base-Backbone interact. energy: -1.039
local terms energy: -341.895953
where:
bonds (distance) C4'-P energy: -62.725
bonds (distance) P-C4' energy: -57.152
flat angles C4'-P-C4' energy: -85.371
flat angles P-C4'-P energy: -48.068
tors. eta vs tors. theta energy: -88.580
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -1022.451572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.451572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.659243 (E_RNA)
where:
Base-Base interactions energy: -714.322
where: short stacking energy: -297.517
Base-Backbone interact. energy: -0.487
local terms energy: -313.850327
where:
bonds (distance) C4'-P energy: -68.173
bonds (distance) P-C4' energy: -59.949
flat angles C4'-P-C4' energy: -70.869
flat angles P-C4'-P energy: -39.274
tors. eta vs tors. theta energy: -75.585
Dist. restrs. and SS energy: 6.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -994.608556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.608556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.861473 (E_RNA)
where:
Base-Base interactions energy: -700.812
where: short stacking energy: -294.265
Base-Backbone interact. energy: -0.319
local terms energy: -294.730573
where:
bonds (distance) C4'-P energy: -60.963
bonds (distance) P-C4' energy: -45.605
flat angles C4'-P-C4' energy: -66.120
flat angles P-C4'-P energy: -36.219
tors. eta vs tors. theta energy: -85.823
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: 7, replica: 8
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -840.068254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.068254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.553014 (E_RNA)
where:
Base-Base interactions energy: -547.960
where: short stacking energy: -245.965
Base-Backbone interact. energy: -0.348
local terms energy: -292.547626
where:
bonds (distance) C4'-P energy: -51.827
bonds (distance) P-C4' energy: -67.053
flat angles C4'-P-C4' energy: -63.545
flat angles P-C4'-P energy: -55.272
tors. eta vs tors. theta energy: -54.851
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -802.739114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.739114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.269166 (E_RNA)
where:
Base-Base interactions energy: -533.194
where: short stacking energy: -224.676
Base-Backbone interact. energy: -0.904
local terms energy: -269.171577
where:
bonds (distance) C4'-P energy: -60.810
bonds (distance) P-C4' energy: -65.592
flat angles C4'-P-C4' energy: -52.889
flat angles P-C4'-P energy: -36.804
tors. eta vs tors. theta energy: -53.077
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -770.640221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.640221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.739806 (E_RNA)
where:
Base-Base interactions energy: -523.774
where: short stacking energy: -217.697
Base-Backbone interact. energy: 0.333
local terms energy: -248.299131
where:
bonds (distance) C4'-P energy: -49.207
bonds (distance) P-C4' energy: -52.866
flat angles C4'-P-C4' energy: -59.721
flat angles P-C4'-P energy: -31.546
tors. eta vs tors. theta energy: -54.960
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -774.267593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.267593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.804955 (E_RNA)
where:
Base-Base interactions energy: -523.719
where: short stacking energy: -226.824
Base-Backbone interact. energy: -0.889
local terms energy: -250.197011
where:
bonds (distance) C4'-P energy: -53.596
bonds (distance) P-C4' energy: -48.412
flat angles C4'-P-C4' energy: -63.585
flat angles P-C4'-P energy: -31.546
tors. eta vs tors. theta energy: -53.058
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -1260.615454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.615454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.859834 (E_RNA)
where:
Base-Base interactions energy: -898.684
where: short stacking energy: -355.052
Base-Backbone interact. energy: 0.626
local terms energy: -362.802017
where:
bonds (distance) C4'-P energy: -66.085
bonds (distance) P-C4' energy: -65.847
flat angles C4'-P-C4' energy: -74.514
flat angles P-C4'-P energy: -54.725
tors. eta vs tors. theta energy: -101.631
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -1200.094012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.094012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.395882 (E_RNA)
where:
Base-Base interactions energy: -843.398
where: short stacking energy: -345.495
Base-Backbone interact. energy: -0.632
local terms energy: -356.366465
where:
bonds (distance) C4'-P energy: -59.180
bonds (distance) P-C4' energy: -73.029
flat angles C4'-P-C4' energy: -74.025
flat angles P-C4'-P energy: -55.410
tors. eta vs tors. theta energy: -94.723
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -1214.617972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.617972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.783558 (E_RNA)
where:
Base-Base interactions energy: -870.184
where: short stacking energy: -338.300
Base-Backbone interact. energy: 2.124
local terms energy: -346.723786
where:
bonds (distance) C4'-P energy: -57.865
bonds (distance) P-C4' energy: -63.361
flat angles C4'-P-C4' energy: -76.443
flat angles P-C4'-P energy: -54.379
tors. eta vs tors. theta energy: -94.677
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -1050.899768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.899768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.226162 (E_RNA)
where:
Base-Base interactions energy: -716.737
where: short stacking energy: -305.049
Base-Backbone interact. energy: 0.080
local terms energy: -334.569257
where:
bonds (distance) C4'-P energy: -54.211
bonds (distance) P-C4' energy: -66.427
flat angles C4'-P-C4' energy: -77.391
flat angles P-C4'-P energy: -50.287
tors. eta vs tors. theta energy: -86.254
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -1032.335386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.335386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.896452 (E_RNA)
where:
Base-Base interactions energy: -704.308
where: short stacking energy: -289.213
Base-Backbone interact. energy: 0.482
local terms energy: -333.070194
where:
bonds (distance) C4'-P energy: -58.066
bonds (distance) P-C4' energy: -64.775
flat angles C4'-P-C4' energy: -70.115
flat angles P-C4'-P energy: -56.224
tors. eta vs tors. theta energy: -83.890
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: 6, replica: 3
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -1020.305489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.305489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.245037 (E_RNA)
where:
Base-Base interactions energy: -686.808
where: short stacking energy: -307.666
Base-Backbone interact. energy: -1.338
local terms energy: -333.099302
where:
bonds (distance) C4'-P energy: -58.797
bonds (distance) P-C4' energy: -70.614
flat angles C4'-P-C4' energy: -69.434
flat angles P-C4'-P energy: -45.933
tors. eta vs tors. theta energy: -88.321
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -869.436375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.436375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.267225 (E_RNA)
where:
Base-Base interactions energy: -566.015
where: short stacking energy: -249.912
Base-Backbone interact. energy: -0.594
local terms energy: -303.657994
where:
bonds (distance) C4'-P energy: -65.022
bonds (distance) P-C4' energy: -69.256
flat angles C4'-P-C4' energy: -58.140
flat angles P-C4'-P energy: -43.257
tors. eta vs tors. theta energy: -67.983
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -823.868534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.868534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.540835 (E_RNA)
where:
Base-Base interactions energy: -553.030
where: short stacking energy: -243.109
Base-Backbone interact. energy: 0.452
local terms energy: -272.963239
where:
bonds (distance) C4'-P energy: -58.438
bonds (distance) P-C4' energy: -53.638
flat angles C4'-P-C4' energy: -63.151
flat angles P-C4'-P energy: -45.433
tors. eta vs tors. theta energy: -52.303
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: 9, replica: 7
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -771.491291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.491291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.349859 (E_RNA)
where:
Base-Base interactions energy: -529.120
where: short stacking energy: -222.777
Base-Backbone interact. energy: 0.942
local terms energy: -244.171107
where:
bonds (distance) C4'-P energy: -54.950
bonds (distance) P-C4' energy: -55.624
flat angles C4'-P-C4' energy: -36.971
flat angles P-C4'-P energy: -38.803
tors. eta vs tors. theta energy: -57.823
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -769.106282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.106282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.082006 (E_RNA)
where:
Base-Base interactions energy: -539.551
where: short stacking energy: -238.747
Base-Backbone interact. energy: 3.080
local terms energy: -233.611005
where:
bonds (distance) C4'-P energy: -46.990
bonds (distance) P-C4' energy: -45.975
flat angles C4'-P-C4' energy: -58.290
flat angles P-C4'-P energy: -30.856
tors. eta vs tors. theta energy: -51.499
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -1217.794761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.794761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.466048 (E_RNA)
where:
Base-Base interactions energy: -866.890
where: short stacking energy: -347.989
Base-Backbone interact. energy: -1.426
local terms energy: -350.150443
where:
bonds (distance) C4'-P energy: -65.258
bonds (distance) P-C4' energy: -66.093
flat angles C4'-P-C4' energy: -72.713
flat angles P-C4'-P energy: -47.636
tors. eta vs tors. theta energy: -98.450
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -1238.959900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.959900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.243025 (E_RNA)
where:
Base-Base interactions energy: -892.914
where: short stacking energy: -355.520
Base-Backbone interact. energy: -2.161
local terms energy: -344.168455
where:
bonds (distance) C4'-P energy: -69.773
bonds (distance) P-C4' energy: -56.938
flat angles C4'-P-C4' energy: -77.334
flat angles P-C4'-P energy: -39.935
tors. eta vs tors. theta energy: -100.189
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -1233.686611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.686611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.779042 (E_RNA)
where:
Base-Base interactions energy: -879.388
where: short stacking energy: -343.853
Base-Backbone interact. energy: -0.105
local terms energy: -355.286187
where:
bonds (distance) C4'-P energy: -67.176
bonds (distance) P-C4' energy: -67.139
flat angles C4'-P-C4' energy: -71.644
flat angles P-C4'-P energy: -50.421
tors. eta vs tors. theta energy: -98.906
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -1040.724708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.724708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.315931 (E_RNA)
where:
Base-Base interactions energy: -719.015
where: short stacking energy: -313.509
Base-Backbone interact. energy: 1.912
local terms energy: -325.212123
where:
bonds (distance) C4'-P energy: -68.039
bonds (distance) P-C4' energy: -63.548
flat angles C4'-P-C4' energy: -68.045
flat angles P-C4'-P energy: -45.463
tors. eta vs tors. theta energy: -80.117
Dist. restrs. and SS energy: 1.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -1017.558792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.558792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.456803 (E_RNA)
where:
Base-Base interactions energy: -717.747
where: short stacking energy: -295.698
Base-Backbone interact. energy: -0.986
local terms energy: -302.723971
where:
bonds (distance) C4'-P energy: -54.594
bonds (distance) P-C4' energy: -60.603
flat angles C4'-P-C4' energy: -73.642
flat angles P-C4'-P energy: -37.305
tors. eta vs tors. theta energy: -76.580
Dist. restrs. and SS energy: 3.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -1024.642749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.642749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.119525 (E_RNA)
where:
Base-Base interactions energy: -729.850
where: short stacking energy: -290.407
Base-Backbone interact. energy: -1.217
local terms energy: -294.052932
where:
bonds (distance) C4'-P energy: -45.215
bonds (distance) P-C4' energy: -63.513
flat angles C4'-P-C4' energy: -56.965
flat angles P-C4'-P energy: -50.268
tors. eta vs tors. theta energy: -78.093
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -834.146472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.146472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.403814 (E_RNA)
where:
Base-Base interactions energy: -562.506
where: short stacking energy: -250.058
Base-Backbone interact. energy: -1.154
local terms energy: -270.744100
where:
bonds (distance) C4'-P energy: -43.702
bonds (distance) P-C4' energy: -72.397
flat angles C4'-P-C4' energy: -54.757
flat angles P-C4'-P energy: -44.282
tors. eta vs tors. theta energy: -55.607
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -845.296718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.296718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.261347 (E_RNA)
where:
Base-Base interactions energy: -571.741
where: short stacking energy: -235.971
Base-Backbone interact. energy: -2.639
local terms energy: -272.761764
where:
bonds (distance) C4'-P energy: -54.105
bonds (distance) P-C4' energy: -50.432
flat angles C4'-P-C4' energy: -63.837
flat angles P-C4'-P energy: -42.329
tors. eta vs tors. theta energy: -62.058
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -774.338108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.338108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.529163 (E_RNA)
where:
Base-Base interactions energy: -513.799
where: short stacking energy: -216.576
Base-Backbone interact. energy: 1.086
local terms energy: -262.816397
where:
bonds (distance) C4'-P energy: -58.106
bonds (distance) P-C4' energy: -54.206
flat angles C4'-P-C4' energy: -50.320
flat angles P-C4'-P energy: -42.332
tors. eta vs tors. theta energy: -57.853
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: 10, replica: 1
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -794.823381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.823381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.322706 (E_RNA)
where:
Base-Base interactions energy: -531.626
where: short stacking energy: -227.108
Base-Backbone interact. energy: -0.097
local terms energy: -263.599504
where:
bonds (distance) C4'-P energy: -49.055
bonds (distance) P-C4' energy: -56.068
flat angles C4'-P-C4' energy: -61.037
flat angles P-C4'-P energy: -48.102
tors. eta vs tors. theta energy: -49.338
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -1229.766789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.766789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.544788 (E_RNA)
where:
Base-Base interactions energy: -856.726
where: short stacking energy: -350.704
Base-Backbone interact. energy: -1.875
local terms energy: -371.943937
where:
bonds (distance) C4'-P energy: -68.148
bonds (distance) P-C4' energy: -73.033
flat angles C4'-P-C4' energy: -82.468
flat angles P-C4'-P energy: -52.309
tors. eta vs tors. theta energy: -95.985
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -1248.043504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.043504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.689667 (E_RNA)
where:
Base-Base interactions energy: -875.846
where: short stacking energy: -360.260
Base-Backbone interact. energy: -1.380
local terms energy: -371.464057
where:
bonds (distance) C4'-P energy: -67.095
bonds (distance) P-C4' energy: -70.233
flat angles C4'-P-C4' energy: -73.167
flat angles P-C4'-P energy: -62.600
tors. eta vs tors. theta energy: -98.370
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -1222.172288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.172288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.626881 (E_RNA)
where:
Base-Base interactions energy: -884.090
where: short stacking energy: -350.956
Base-Backbone interact. energy: 2.184
local terms energy: -342.342886
where:
bonds (distance) C4'-P energy: -58.670
bonds (distance) P-C4' energy: -67.343
flat angles C4'-P-C4' energy: -75.180
flat angles P-C4'-P energy: -44.549
tors. eta vs tors. theta energy: -96.602
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -1039.099698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.099698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.399123 (E_RNA)
where:
Base-Base interactions energy: -704.416
where: short stacking energy: -297.241
Base-Backbone interact. energy: 0.353
local terms energy: -335.335883
where:
bonds (distance) C4'-P energy: -66.023
bonds (distance) P-C4' energy: -73.180
flat angles C4'-P-C4' energy: -76.717
flat angles P-C4'-P energy: -47.790
tors. eta vs tors. theta energy: -71.625
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -1004.286940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.286940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.348473 (E_RNA)
where:
Base-Base interactions energy: -704.970
where: short stacking energy: -292.010
Base-Backbone interact. energy: -1.375
local terms energy: -303.003339
where:
bonds (distance) C4'-P energy: -64.365
bonds (distance) P-C4' energy: -50.512
flat angles C4'-P-C4' energy: -66.619
flat angles P-C4'-P energy: -47.398
tors. eta vs tors. theta energy: -74.108
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: 3
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -1050.439505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.439505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.721275 (E_RNA)
where:
Base-Base interactions energy: -736.199
where: short stacking energy: -291.102
Base-Backbone interact. energy: -1.416
local terms energy: -313.106389
where:
bonds (distance) C4'-P energy: -64.160
bonds (distance) P-C4' energy: -51.473
flat angles C4'-P-C4' energy: -63.801
flat angles P-C4'-P energy: -52.394
tors. eta vs tors. theta energy: -81.278
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -835.217932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.217932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.025106 (E_RNA)
where:
Base-Base interactions energy: -546.116
where: short stacking energy: -249.849
Base-Backbone interact. energy: 1.458
local terms energy: -291.367523
where:
bonds (distance) C4'-P energy: -60.690
bonds (distance) P-C4' energy: -66.734
flat angles C4'-P-C4' energy: -59.912
flat angles P-C4'-P energy: -48.922
tors. eta vs tors. theta energy: -55.109
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -835.593195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.593195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.583220 (E_RNA)
where:
Base-Base interactions energy: -562.939
where: short stacking energy: -248.360
Base-Backbone interact. energy: 4.165
local terms energy: -277.809261
where:
bonds (distance) C4'-P energy: -55.802
bonds (distance) P-C4' energy: -60.944
flat angles C4'-P-C4' energy: -57.238
flat angles P-C4'-P energy: -37.518
tors. eta vs tors. theta energy: -66.307
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -796.987722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.987722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.444830 (E_RNA)
where:
Base-Base interactions energy: -521.763
where: short stacking energy: -212.956
Base-Backbone interact. energy: 3.205
local terms energy: -281.760325
where:
bonds (distance) C4'-P energy: -53.205
bonds (distance) P-C4' energy: -64.192
flat angles C4'-P-C4' energy: -64.554
flat angles P-C4'-P energy: -42.671
tors. eta vs tors. theta energy: -57.138
Dist. restrs. and SS energy: 1.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.873 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -768.517626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.517626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.921178 (E_RNA)
where:
Base-Base interactions energy: -521.077
where: short stacking energy: -227.031
Base-Backbone interact. energy: -1.628
local terms energy: -246.217004
where:
bonds (distance) C4'-P energy: -55.723
bonds (distance) P-C4' energy: -46.496
flat angles C4'-P-C4' energy: -58.109
flat angles P-C4'-P energy: -35.786
tors. eta vs tors. theta energy: -50.104
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -1279.979253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.979253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.547747 (E_RNA)
where:
Base-Base interactions energy: -927.986
where: short stacking energy: -379.393
Base-Backbone interact. energy: -2.652
local terms energy: -349.909312
where:
bonds (distance) C4'-P energy: -53.208
bonds (distance) P-C4' energy: -62.348
flat angles C4'-P-C4' energy: -77.134
flat angles P-C4'-P energy: -49.784
tors. eta vs tors. theta energy: -107.435
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -1193.036745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.036745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.253620 (E_RNA)
where:
Base-Base interactions energy: -829.079
where: short stacking energy: -338.554
Base-Backbone interact. energy: -1.217
local terms energy: -362.957818
where:
bonds (distance) C4'-P energy: -66.884
bonds (distance) P-C4' energy: -71.065
flat angles C4'-P-C4' energy: -75.475
flat angles P-C4'-P energy: -54.861
tors. eta vs tors. theta energy: -94.673
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -1223.912716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.912716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.494540 (E_RNA)
where:
Base-Base interactions energy: -865.553
where: short stacking energy: -340.846
Base-Backbone interact. energy: -0.055
local terms energy: -360.121887
where:
bonds (distance) C4'-P energy: -69.684
bonds (distance) P-C4' energy: -74.358
flat angles C4'-P-C4' energy: -77.895
flat angles P-C4'-P energy: -49.246
tors. eta vs tors. theta energy: -88.938
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -1062.382563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.382563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.013410 (E_RNA)
where:
Base-Base interactions energy: -735.063
where: short stacking energy: -300.596
Base-Backbone interact. energy: -2.260
local terms energy: -325.690454
where:
bonds (distance) C4'-P energy: -56.657
bonds (distance) P-C4' energy: -61.957
flat angles C4'-P-C4' energy: -68.285
flat angles P-C4'-P energy: -52.362
tors. eta vs tors. theta energy: -86.430
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -1091.801835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.801835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.786669 (E_RNA)
where:
Base-Base interactions energy: -770.260
where: short stacking energy: -316.514
Base-Backbone interact. energy: -1.096
local terms energy: -321.430006
where:
bonds (distance) C4'-P energy: -63.759
bonds (distance) P-C4' energy: -67.551
flat angles C4'-P-C4' energy: -53.980
flat angles P-C4'-P energy: -46.107
tors. eta vs tors. theta energy: -90.033
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: 6, replica: 9
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -964.818855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.818855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.404112 (E_RNA)
where:
Base-Base interactions energy: -673.776
where: short stacking energy: -267.252
Base-Backbone interact. energy: -0.548
local terms energy: -294.080346
where:
bonds (distance) C4'-P energy: -54.600
bonds (distance) P-C4' energy: -56.276
flat angles C4'-P-C4' energy: -66.054
flat angles P-C4'-P energy: -46.007
tors. eta vs tors. theta energy: -71.144
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: 7, replica: 6
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -826.659718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.659718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.250978 (E_RNA)
where:
Base-Base interactions energy: -562.187
where: short stacking energy: -248.402
Base-Backbone interact. energy: 0.320
local terms energy: -265.496528
where:
bonds (distance) C4'-P energy: -53.482
bonds (distance) P-C4' energy: -53.973
flat angles C4'-P-C4' energy: -61.934
flat angles P-C4'-P energy: -40.733
tors. eta vs tors. theta energy: -55.375
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -798.682994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.682994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.288164 (E_RNA)
where:
Base-Base interactions energy: -529.566
where: short stacking energy: -225.378
Base-Backbone interact. energy: -0.224
local terms energy: -269.498061
where:
bonds (distance) C4'-P energy: -52.651
bonds (distance) P-C4' energy: -65.998
flat angles C4'-P-C4' energy: -67.621
flat angles P-C4'-P energy: -30.926
tors. eta vs tors. theta energy: -52.301
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -790.272221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.272221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.500786 (E_RNA)
where:
Base-Base interactions energy: -522.321
where: short stacking energy: -215.202
Base-Backbone interact. energy: -0.693
local terms energy: -267.486274
where:
bonds (distance) C4'-P energy: -64.230
bonds (distance) P-C4' energy: -62.624
flat angles C4'-P-C4' energy: -55.432
flat angles P-C4'-P energy: -37.970
tors. eta vs tors. theta energy: -47.230
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -776.955601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.955601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.141338 (E_RNA)
where:
Base-Base interactions energy: -524.628
where: short stacking energy: -210.685
Base-Backbone interact. energy: -0.616
local terms energy: -252.897417
where:
bonds (distance) C4'-P energy: -33.935
bonds (distance) P-C4' energy: -68.929
flat angles C4'-P-C4' energy: -62.425
flat angles P-C4'-P energy: -36.505
tors. eta vs tors. theta energy: -51.103
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: 1, replica: 10
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -1260.229129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.229129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.787011 (E_RNA)
where:
Base-Base interactions energy: -902.018
where: short stacking energy: -365.584
Base-Backbone interact. energy: -2.688
local terms energy: -356.081017
where:
bonds (distance) C4'-P energy: -66.694
bonds (distance) P-C4' energy: -65.740
flat angles C4'-P-C4' energy: -72.632
flat angles P-C4'-P energy: -51.021
tors. eta vs tors. theta energy: -99.994
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -1240.605807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.605807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.879245 (E_RNA)
where:
Base-Base interactions energy: -878.792
where: short stacking energy: -342.313
Base-Backbone interact. energy: 4.060
local terms energy: -366.147345
where:
bonds (distance) C4'-P energy: -56.393
bonds (distance) P-C4' energy: -69.922
flat angles C4'-P-C4' energy: -83.312
flat angles P-C4'-P energy: -58.733
tors. eta vs tors. theta energy: -97.788
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -1167.698939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.698939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.883728 (E_RNA)
where:
Base-Base interactions energy: -812.913
where: short stacking energy: -334.837
Base-Backbone interact. energy: -0.691
local terms energy: -354.279214
where:
bonds (distance) C4'-P energy: -71.983
bonds (distance) P-C4' energy: -56.630
flat angles C4'-P-C4' energy: -73.564
flat angles P-C4'-P energy: -51.629
tors. eta vs tors. theta energy: -100.474
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -1138.953698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.953698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.526912 (E_RNA)
where:
Base-Base interactions energy: -798.832
where: short stacking energy: -317.327
Base-Backbone interact. energy: 3.274
local terms energy: -343.969117
where:
bonds (distance) C4'-P energy: -62.184
bonds (distance) P-C4' energy: -73.310
flat angles C4'-P-C4' energy: -66.184
flat angles P-C4'-P energy: -53.605
tors. eta vs tors. theta energy: -88.687
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -1051.489495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.489495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.993411 (E_RNA)
where:
Base-Base interactions energy: -739.334
where: short stacking energy: -313.338
Base-Backbone interact. energy: -1.684
local terms energy: -312.005911
where:
bonds (distance) C4'-P energy: -62.063
bonds (distance) P-C4' energy: -55.186
flat angles C4'-P-C4' energy: -73.155
flat angles P-C4'-P energy: -38.888
tors. eta vs tors. theta energy: -82.714
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -857.222805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.222805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.475289 (E_RNA)
where:
Base-Base interactions energy: -574.573
where: short stacking energy: -257.937
Base-Backbone interact. energy: 1.747
local terms energy: -284.649457
where:
bonds (distance) C4'-P energy: -51.411
bonds (distance) P-C4' energy: -67.333
flat angles C4'-P-C4' energy: -61.125
flat angles P-C4'-P energy: -38.019
tors. eta vs tors. theta energy: -66.761
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -969.675355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.675355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.477861 (E_RNA)
where:
Base-Base interactions energy: -679.848
where: short stacking energy: -287.558
Base-Backbone interact. energy: 0.107
local terms energy: -295.736967
where:
bonds (distance) C4'-P energy: -54.836
bonds (distance) P-C4' energy: -59.891
flat angles C4'-P-C4' energy: -58.253
flat angles P-C4'-P energy: -45.191
tors. eta vs tors. theta energy: -77.566
Dist. restrs. and SS energy: 5.803 (S_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: 441
Temperature: 1.250000
Total energy: -827.459907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.459907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.295334 (E_RNA)
where:
Base-Base interactions energy: -554.232
where: short stacking energy: -244.022
Base-Backbone interact. energy: -0.530
local terms energy: -273.533154
where:
bonds (distance) C4'-P energy: -49.975
bonds (distance) P-C4' energy: -64.277
flat angles C4'-P-C4' energy: -63.214
flat angles P-C4'-P energy: -32.743
tors. eta vs tors. theta energy: -63.324
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -783.892350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.892350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.865177 (E_RNA)
where:
Base-Base interactions energy: -509.229
where: short stacking energy: -220.546
Base-Backbone interact. energy: 1.851
local terms energy: -277.487376
where:
bonds (distance) C4'-P energy: -54.492
bonds (distance) P-C4' energy: -55.767
flat angles C4'-P-C4' energy: -65.431
flat angles P-C4'-P energy: -37.461
tors. eta vs tors. theta energy: -64.336
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -761.312099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.312099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.415751 (E_RNA)
where:
Base-Base interactions energy: -508.227
where: short stacking energy: -214.599
Base-Backbone interact. energy: -1.383
local terms energy: -252.805995
where:
bonds (distance) C4'-P energy: -49.713
bonds (distance) P-C4' energy: -54.420
flat angles C4'-P-C4' energy: -66.828
flat angles P-C4'-P energy: -39.883
tors. eta vs tors. theta energy: -41.962
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -1279.533145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.533145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.724187 (E_RNA)
where:
Base-Base interactions energy: -904.709
where: short stacking energy: -368.578
Base-Backbone interact. energy: -3.323
local terms energy: -371.692237
where:
bonds (distance) C4'-P energy: -70.374
bonds (distance) P-C4' energy: -72.587
flat angles C4'-P-C4' energy: -79.111
flat angles P-C4'-P energy: -51.068
tors. eta vs tors. theta energy: -98.552
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -1256.499805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.499805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.059211 (E_RNA)
where:
Base-Base interactions energy: -912.946
where: short stacking energy: -355.303
Base-Backbone interact. energy: -1.700
local terms energy: -342.602966
where:
bonds (distance) C4'-P energy: -55.303
bonds (distance) P-C4' energy: -63.901
flat angles C4'-P-C4' energy: -73.844
flat angles P-C4'-P energy: -49.313
tors. eta vs tors. theta energy: -100.241
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -1181.054648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.054648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.168123 (E_RNA)
where:
Base-Base interactions energy: -820.343
where: short stacking energy: -340.325
Base-Backbone interact. energy: -0.951
local terms energy: -359.874954
where:
bonds (distance) C4'-P energy: -55.708
bonds (distance) P-C4' energy: -67.856
flat angles C4'-P-C4' energy: -77.945
flat angles P-C4'-P energy: -54.435
tors. eta vs tors. theta energy: -103.931
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -1120.645343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.645343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.014884 (E_RNA)
where:
Base-Base interactions energy: -797.687
where: short stacking energy: -317.430
Base-Backbone interact. energy: -1.191
local terms energy: -322.137379
where:
bonds (distance) C4'-P energy: -62.160
bonds (distance) P-C4' energy: -63.963
flat angles C4'-P-C4' energy: -64.325
flat angles P-C4'-P energy: -45.923
tors. eta vs tors. theta energy: -85.767
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -1029.306436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.306436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.901107 (E_RNA)
where:
Base-Base interactions energy: -721.113
where: short stacking energy: -302.348
Base-Backbone interact. energy: -1.584
local terms energy: -307.203768
where:
bonds (distance) C4'-P energy: -46.724
bonds (distance) P-C4' energy: -67.093
flat angles C4'-P-C4' energy: -65.941
flat angles P-C4'-P energy: -49.656
tors. eta vs tors. theta energy: -77.790
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -869.636362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.636362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.207136 (E_RNA)
where:
Base-Base interactions energy: -569.873
where: short stacking energy: -242.861
Base-Backbone interact. energy: -0.546
local terms energy: -299.787893
where:
bonds (distance) C4'-P energy: -54.978
bonds (distance) P-C4' energy: -64.348
flat angles C4'-P-C4' energy: -56.152
flat angles P-C4'-P energy: -54.663
tors. eta vs tors. theta energy: -69.647
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -966.125065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.125065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.072785 (E_RNA)
where:
Base-Base interactions energy: -669.249
where: short stacking energy: -280.407
Base-Backbone interact. energy: -2.341
local terms energy: -298.483181
where:
bonds (distance) C4'-P energy: -59.660
bonds (distance) P-C4' energy: -49.412
flat angles C4'-P-C4' energy: -67.276
flat angles P-C4'-P energy: -46.855
tors. eta vs tors. theta energy: -75.281
Dist. restrs. and SS energy: 3.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -833.580909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.580909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.795021 (E_RNA)
where:
Base-Base interactions energy: -559.836
where: short stacking energy: -245.889
Base-Backbone interact. energy: -1.798
local terms energy: -273.161139
where:
bonds (distance) C4'-P energy: -58.936
bonds (distance) P-C4' energy: -55.311
flat angles C4'-P-C4' energy: -60.323
flat angles P-C4'-P energy: -35.141
tors. eta vs tors. theta energy: -63.450
Dist. restrs. and SS energy: 1.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -799.955061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.955061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.838564 (E_RNA)
where:
Base-Base interactions energy: -524.588
where: short stacking energy: -215.762
Base-Backbone interact. energy: -0.364
local terms energy: -275.886723
where:
bonds (distance) C4'-P energy: -57.305
bonds (distance) P-C4' energy: -57.749
flat angles C4'-P-C4' energy: -61.935
flat angles P-C4'-P energy: -43.086
tors. eta vs tors. theta energy: -55.811
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -763.423857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.423857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.885474 (E_RNA)
where:
Base-Base interactions energy: -536.764
where: short stacking energy: -233.078
Base-Backbone interact. energy: 1.625
local terms energy: -228.746216
where:
bonds (distance) C4'-P energy: -46.855
bonds (distance) P-C4' energy: -51.177
flat angles C4'-P-C4' energy: -53.014
flat angles P-C4'-P energy: -31.639
tors. eta vs tors. theta energy: -46.061
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -1284.042489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.042489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.442433 (E_RNA)
where:
Base-Base interactions energy: -916.885
where: short stacking energy: -380.357
Base-Backbone interact. energy: -1.036
local terms energy: -366.521807
where:
bonds (distance) C4'-P energy: -67.982
bonds (distance) P-C4' energy: -62.214
flat angles C4'-P-C4' energy: -76.240
flat angles P-C4'-P energy: -56.381
tors. eta vs tors. theta energy: -103.705
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -1269.166550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.166550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.432005 (E_RNA)
where:
Base-Base interactions energy: -906.839
where: short stacking energy: -368.444
Base-Backbone interact. energy: 1.390
local terms energy: -363.982687
where:
bonds (distance) C4'-P energy: -63.111
bonds (distance) P-C4' energy: -69.102
flat angles C4'-P-C4' energy: -75.675
flat angles P-C4'-P energy: -55.852
tors. eta vs tors. theta energy: -100.242
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -1186.126908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.126908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.670702 (E_RNA)
where:
Base-Base interactions energy: -824.174
where: short stacking energy: -355.156
Base-Backbone interact. energy: -0.491
local terms energy: -362.006148
where:
bonds (distance) C4'-P energy: -65.899
bonds (distance) P-C4' energy: -71.301
flat angles C4'-P-C4' energy: -74.451
flat angles P-C4'-P energy: -49.046
tors. eta vs tors. theta energy: -101.309
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -1109.120436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.120436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.350312 (E_RNA)
where:
Base-Base interactions energy: -786.634
where: short stacking energy: -336.381
Base-Backbone interact. energy: -1.046
local terms energy: -321.670321
where:
bonds (distance) C4'-P energy: -56.724
bonds (distance) P-C4' energy: -54.387
flat angles C4'-P-C4' energy: -65.079
flat angles P-C4'-P energy: -49.795
tors. eta vs tors. theta energy: -95.686
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -1020.312667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.312667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.062366 (E_RNA)
where:
Base-Base interactions energy: -699.952
where: short stacking energy: -295.435
Base-Backbone interact. energy: -1.796
local terms energy: -319.314206
where:
bonds (distance) C4'-P energy: -54.870
bonds (distance) P-C4' energy: -64.966
flat angles C4'-P-C4' energy: -66.769
flat angles P-C4'-P energy: -48.924
tors. eta vs tors. theta energy: -83.785
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -980.252619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.252619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.282193 (E_RNA)
where:
Base-Base interactions energy: -673.907
where: short stacking energy: -285.332
Base-Backbone interact. energy: 0.630
local terms energy: -313.517683
where:
bonds (distance) C4'-P energy: -51.370
bonds (distance) P-C4' energy: -60.282
flat angles C4'-P-C4' energy: -66.246
flat angles P-C4'-P energy: -52.859
tors. eta vs tors. theta energy: -82.761
Dist. restrs. and SS energy: 4.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -826.211701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.211701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.525931 (E_RNA)
where:
Base-Base interactions energy: -534.901
where: short stacking energy: -233.475
Base-Backbone interact. energy: -0.976
local terms energy: -290.649227
where:
bonds (distance) C4'-P energy: -63.148
bonds (distance) P-C4' energy: -56.877
flat angles C4'-P-C4' energy: -68.416
flat angles P-C4'-P energy: -45.488
tors. eta vs tors. theta energy: -56.720
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -808.230890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.230890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.848794 (E_RNA)
where:
Base-Base interactions energy: -551.163
where: short stacking energy: -234.217
Base-Backbone interact. energy: 2.523
local terms energy: -260.208502
where:
bonds (distance) C4'-P energy: -39.025
bonds (distance) P-C4' energy: -56.179
flat angles C4'-P-C4' energy: -68.050
flat angles P-C4'-P energy: -45.447
tors. eta vs tors. theta energy: -51.507
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -788.711494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.711494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.485360 (E_RNA)
where:
Base-Base interactions energy: -526.147
where: short stacking energy: -231.739
Base-Backbone interact. energy: 5.348
local terms energy: -268.686120
where:
bonds (distance) C4'-P energy: -58.779
bonds (distance) P-C4' energy: -54.837
flat angles C4'-P-C4' energy: -56.981
flat angles P-C4'-P energy: -41.925
tors. eta vs tors. theta energy: -56.164
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -772.805947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.805947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.216223 (E_RNA)
where:
Base-Base interactions energy: -501.790
where: short stacking energy: -204.447
Base-Backbone interact. energy: -0.207
local terms energy: -271.218945
where:
bonds (distance) C4'-P energy: -69.106
bonds (distance) P-C4' energy: -49.888
flat angles C4'-P-C4' energy: -61.125
flat angles P-C4'-P energy: -37.329
tors. eta vs tors. theta energy: -53.771
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -1244.210331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.210331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.397625 (E_RNA)
where:
Base-Base interactions energy: -899.896
where: short stacking energy: -360.764
Base-Backbone interact. energy: 3.288
local terms energy: -347.789710
where:
bonds (distance) C4'-P energy: -65.785
bonds (distance) P-C4' energy: -60.208
flat angles C4'-P-C4' energy: -69.385
flat angles P-C4'-P energy: -54.652
tors. eta vs tors. theta energy: -97.759
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -1242.762821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.762821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.186473 (E_RNA)
where:
Base-Base interactions energy: -878.006
where: short stacking energy: -361.690
Base-Backbone interact. energy: 0.171
local terms energy: -365.351573
where:
bonds (distance) C4'-P energy: -67.277
bonds (distance) P-C4' energy: -73.131
flat angles C4'-P-C4' energy: -77.793
flat angles P-C4'-P energy: -51.637
tors. eta vs tors. theta energy: -95.513
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -1157.727491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.727491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.331047 (E_RNA)
where:
Base-Base interactions energy: -830.191
where: short stacking energy: -337.798
Base-Backbone interact. energy: 0.259
local terms energy: -328.399344
where:
bonds (distance) C4'-P energy: -54.052
bonds (distance) P-C4' energy: -59.755
flat angles C4'-P-C4' energy: -67.994
flat angles P-C4'-P energy: -53.433
tors. eta vs tors. theta energy: -93.165
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -1145.750315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.750315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.262960 (E_RNA)
where:
Base-Base interactions energy: -808.584
where: short stacking energy: -328.439
Base-Backbone interact. energy: 0.737
local terms energy: -338.415248
where:
bonds (distance) C4'-P energy: -71.476
bonds (distance) P-C4' energy: -60.379
flat angles C4'-P-C4' energy: -69.336
flat angles P-C4'-P energy: -47.395
tors. eta vs tors. theta energy: -89.829
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -1033.062486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.062486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.538803 (E_RNA)
where:
Base-Base interactions energy: -719.387
where: short stacking energy: -323.089
Base-Backbone interact. energy: -1.091
local terms energy: -313.061015
where:
bonds (distance) C4'-P energy: -53.224
bonds (distance) P-C4' energy: -59.905
flat angles C4'-P-C4' energy: -63.841
flat angles P-C4'-P energy: -52.110
tors. eta vs tors. theta energy: -83.982
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -1015.731199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.731199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.443860 (E_RNA)
where:
Base-Base interactions energy: -703.767
where: short stacking energy: -296.520
Base-Backbone interact. energy: -0.412
local terms energy: -317.965975
where:
bonds (distance) C4'-P energy: -45.886
bonds (distance) P-C4' energy: -72.660
flat angles C4'-P-C4' energy: -69.476
flat angles P-C4'-P energy: -47.555
tors. eta vs tors. theta energy: -82.389
Dist. restrs. and SS energy: 5.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -857.929793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.929793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.994454 (E_RNA)
where:
Base-Base interactions energy: -557.341
where: short stacking energy: -256.009
Base-Backbone interact. energy: -0.191
local terms energy: -301.461944
where:
bonds (distance) C4'-P energy: -53.695
bonds (distance) P-C4' energy: -67.943
flat angles C4'-P-C4' energy: -68.133
flat angles P-C4'-P energy: -47.356
tors. eta vs tors. theta energy: -64.336
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -815.376040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.376040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.175357 (E_RNA)
where:
Base-Base interactions energy: -538.600
where: short stacking energy: -220.915
Base-Backbone interact. energy: -0.918
local terms energy: -276.657060
where:
bonds (distance) C4'-P energy: -63.079
bonds (distance) P-C4' energy: -60.044
flat angles C4'-P-C4' energy: -58.653
flat angles P-C4'-P energy: -46.175
tors. eta vs tors. theta energy: -48.706
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -796.234866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.234866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.948799 (E_RNA)
where:
Base-Base interactions energy: -535.093
where: short stacking energy: -229.899
Base-Backbone interact. energy: -1.039
local terms energy: -260.816983
where:
bonds (distance) C4'-P energy: -57.934
bonds (distance) P-C4' energy: -52.952
flat angles C4'-P-C4' energy: -61.241
flat angles P-C4'-P energy: -39.105
tors. eta vs tors. theta energy: -49.585
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -768.251756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.251756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.043749 (E_RNA)
where:
Base-Base interactions energy: -521.743
where: short stacking energy: -218.070
Base-Backbone interact. energy: -0.402
local terms energy: -246.898177
where:
bonds (distance) C4'-P energy: -53.801
bonds (distance) P-C4' energy: -46.857
flat angles C4'-P-C4' energy: -67.747
flat angles P-C4'-P energy: -32.229
tors. eta vs tors. theta energy: -46.265
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: 1, replica: 10
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -1248.558266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.558266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.664940 (E_RNA)
where:
Base-Base interactions energy: -877.161
where: short stacking energy: -368.720
Base-Backbone interact. energy: -0.874
local terms energy: -370.728220
where:
bonds (distance) C4'-P energy: -60.825
bonds (distance) P-C4' energy: -73.004
flat angles C4'-P-C4' energy: -74.950
flat angles P-C4'-P energy: -59.154
tors. eta vs tors. theta energy: -102.795
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -1247.830318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.830318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.327740 (E_RNA)
where:
Base-Base interactions energy: -891.595
where: short stacking energy: -357.269
Base-Backbone interact. energy: -0.648
local terms energy: -356.085339
where:
bonds (distance) C4'-P energy: -58.562
bonds (distance) P-C4' energy: -70.589
flat angles C4'-P-C4' energy: -76.369
flat angles P-C4'-P energy: -52.149
tors. eta vs tors. theta energy: -98.417
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -1144.752902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.752902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.109134 (E_RNA)
where:
Base-Base interactions energy: -803.751
where: short stacking energy: -328.081
Base-Backbone interact. energy: -0.047
local terms energy: -341.310916
where:
bonds (distance) C4'-P energy: -58.431
bonds (distance) P-C4' energy: -65.125
flat angles C4'-P-C4' energy: -70.361
flat angles P-C4'-P energy: -52.147
tors. eta vs tors. theta energy: -95.248
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -1145.602211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.602211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.866561 (E_RNA)
where:
Base-Base interactions energy: -823.804
where: short stacking energy: -331.757
Base-Backbone interact. energy: 1.687
local terms energy: -323.749041
where:
bonds (distance) C4'-P energy: -45.859
bonds (distance) P-C4' energy: -58.374
flat angles C4'-P-C4' energy: -75.550
flat angles P-C4'-P energy: -54.832
tors. eta vs tors. theta energy: -89.134
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -1019.014788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.014788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.905281 (E_RNA)
where:
Base-Base interactions energy: -720.616
where: short stacking energy: -301.906
Base-Backbone interact. energy: -1.888
local terms energy: -299.401102
where:
bonds (distance) C4'-P energy: -51.708
bonds (distance) P-C4' energy: -65.006
flat angles C4'-P-C4' energy: -63.295
flat angles P-C4'-P energy: -41.467
tors. eta vs tors. theta energy: -77.925
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: 6, replica: 9
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -984.661743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.661743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.043504 (E_RNA)
where:
Base-Base interactions energy: -678.164
where: short stacking energy: -281.251
Base-Backbone interact. energy: -1.021
local terms energy: -308.858082
where:
bonds (distance) C4'-P energy: -57.087
bonds (distance) P-C4' energy: -66.568
flat angles C4'-P-C4' energy: -60.884
flat angles P-C4'-P energy: -40.255
tors. eta vs tors. theta energy: -84.064
Dist. restrs. and SS energy: 3.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -847.903888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.903888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.334904 (E_RNA)
where:
Base-Base interactions energy: -571.640
where: short stacking energy: -264.151
Base-Backbone interact. energy: -0.518
local terms energy: -276.176595
where:
bonds (distance) C4'-P energy: -38.143
bonds (distance) P-C4' energy: -68.747
flat angles C4'-P-C4' energy: -59.344
flat angles P-C4'-P energy: -39.550
tors. eta vs tors. theta energy: -70.392
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -802.670185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.670185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.027186 (E_RNA)
where:
Base-Base interactions energy: -524.247
where: short stacking energy: -223.517
Base-Backbone interact. energy: -1.375
local terms energy: -278.405703
where:
bonds (distance) C4'-P energy: -60.521
bonds (distance) P-C4' energy: -58.044
flat angles C4'-P-C4' energy: -54.776
flat angles P-C4'-P energy: -46.905
tors. eta vs tors. theta energy: -58.160
Dist. restrs. and SS energy: 1.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -769.323785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.323785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.830133 (E_RNA)
where:
Base-Base interactions energy: -517.647
where: short stacking energy: -222.026
Base-Backbone interact. energy: -0.775
local terms energy: -252.694211
where:
bonds (distance) C4'-P energy: -48.235
bonds (distance) P-C4' energy: -64.778
flat angles C4'-P-C4' energy: -54.590
flat angles P-C4'-P energy: -30.153
tors. eta vs tors. theta energy: -54.938
Dist. restrs. and SS energy: 1.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -770.405230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.405230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.105594 (E_RNA)
where:
Base-Base interactions energy: -523.262
where: short stacking energy: -243.833
Base-Backbone interact. energy: -0.445
local terms energy: -247.398516
where:
bonds (distance) C4'-P energy: -45.937
bonds (distance) P-C4' energy: -49.579
flat angles C4'-P-C4' energy: -61.608
flat angles P-C4'-P energy: -31.742
tors. eta vs tors. theta energy: -58.532
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -1268.508769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.508769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.860966 (E_RNA)
where:
Base-Base interactions energy: -920.138
where: short stacking energy: -378.846
Base-Backbone interact. energy: -2.413
local terms energy: -346.309597
where:
bonds (distance) C4'-P energy: -61.999
bonds (distance) P-C4' energy: -75.693
flat angles C4'-P-C4' energy: -54.121
flat angles P-C4'-P energy: -49.268
tors. eta vs tors. theta energy: -105.228
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -1241.009873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.009873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.568796 (E_RNA)
where:
Base-Base interactions energy: -891.957
where: short stacking energy: -342.227
Base-Backbone interact. energy: 0.599
local terms energy: -350.210912
where:
bonds (distance) C4'-P energy: -67.087
bonds (distance) P-C4' energy: -66.507
flat angles C4'-P-C4' energy: -76.769
flat angles P-C4'-P energy: -41.483
tors. eta vs tors. theta energy: -98.365
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -1183.827864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.827864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.647393 (E_RNA)
where:
Base-Base interactions energy: -843.671
where: short stacking energy: -353.697
Base-Backbone interact. energy: 0.607
local terms energy: -341.583730
where:
bonds (distance) C4'-P energy: -65.213
bonds (distance) P-C4' energy: -62.535
flat angles C4'-P-C4' energy: -71.608
flat angles P-C4'-P energy: -48.211
tors. eta vs tors. theta energy: -94.016
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: 4, replica: 3
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -1124.270331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.270331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.538846 (E_RNA)
where:
Base-Base interactions energy: -795.520
where: short stacking energy: -327.340
Base-Backbone interact. energy: -1.867
local terms energy: -327.151635
where:
bonds (distance) C4'-P energy: -53.910
bonds (distance) P-C4' energy: -58.468
flat angles C4'-P-C4' energy: -69.671
flat angles P-C4'-P energy: -51.288
tors. eta vs tors. theta energy: -93.814
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -996.599869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.599869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.634111 (E_RNA)
where:
Base-Base interactions energy: -691.834
where: short stacking energy: -263.749
Base-Backbone interact. energy: -1.352
local terms energy: -304.448054
where:
bonds (distance) C4'-P energy: -62.248
bonds (distance) P-C4' energy: -59.132
flat angles C4'-P-C4' energy: -63.031
flat angles P-C4'-P energy: -48.976
tors. eta vs tors. theta energy: -71.061
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -940.983920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.983920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.535526 (E_RNA)
where:
Base-Base interactions energy: -659.045
where: short stacking energy: -284.028
Base-Backbone interact. energy: -2.762
local terms energy: -282.728760
where:
bonds (distance) C4'-P energy: -52.812
bonds (distance) P-C4' energy: -51.009
flat angles C4'-P-C4' energy: -67.351
flat angles P-C4'-P energy: -38.835
tors. eta vs tors. theta energy: -72.722
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: 7, replica: 8
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -810.219581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.219581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.509274 (E_RNA)
where:
Base-Base interactions energy: -535.415
where: short stacking energy: -231.353
Base-Backbone interact. energy: -0.461
local terms energy: -274.634051
where:
bonds (distance) C4'-P energy: -60.024
bonds (distance) P-C4' energy: -59.147
flat angles C4'-P-C4' energy: -61.467
flat angles P-C4'-P energy: -40.812
tors. eta vs tors. theta energy: -53.184
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -803.805649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.805649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.273749 (E_RNA)
where:
Base-Base interactions energy: -542.103
where: short stacking energy: -243.842
Base-Backbone interact. energy: -0.747
local terms energy: -261.423871
where:
bonds (distance) C4'-P energy: -52.367
bonds (distance) P-C4' energy: -54.759
flat angles C4'-P-C4' energy: -60.579
flat angles P-C4'-P energy: -38.446
tors. eta vs tors. theta energy: -55.272
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -784.916248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.916248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.474108 (E_RNA)
where:
Base-Base interactions energy: -536.172
where: short stacking energy: -226.735
Base-Backbone interact. energy: -0.639
local terms energy: -248.663289
where:
bonds (distance) C4'-P energy: -49.809
bonds (distance) P-C4' energy: -46.932
flat angles C4'-P-C4' energy: -58.149
flat angles P-C4'-P energy: -33.988
tors. eta vs tors. theta energy: -59.786
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -765.860343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.860343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.960709 (E_RNA)
where:
Base-Base interactions energy: -529.021
where: short stacking energy: -225.496
Base-Backbone interact. energy: 0.137
local terms energy: -239.641095
where:
bonds (distance) C4'-P energy: -65.502
bonds (distance) P-C4' energy: -51.923
flat angles C4'-P-C4' energy: -61.283
flat angles P-C4'-P energy: -25.200
tors. eta vs tors. theta energy: -35.733
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -1263.912990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.912990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.020016 (E_RNA)
where:
Base-Base interactions energy: -906.665
where: short stacking energy: -364.291
Base-Backbone interact. energy: -3.068
local terms energy: -354.287173
where:
bonds (distance) C4'-P energy: -64.790
bonds (distance) P-C4' energy: -59.197
flat angles C4'-P-C4' energy: -79.946
flat angles P-C4'-P energy: -51.819
tors. eta vs tors. theta energy: -98.535
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -1251.324498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.324498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.729600 (E_RNA)
where:
Base-Base interactions energy: -902.225
where: short stacking energy: -359.572
Base-Backbone interact. energy: 6.945
local terms energy: -356.449799
where:
bonds (distance) C4'-P energy: -52.403
bonds (distance) P-C4' energy: -71.384
flat angles C4'-P-C4' energy: -77.115
flat angles P-C4'-P energy: -53.962
tors. eta vs tors. theta energy: -101.586
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -1184.462229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.462229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.754195 (E_RNA)
where:
Base-Base interactions energy: -823.352
where: short stacking energy: -353.653
Base-Backbone interact. energy: -1.361
local terms energy: -360.040939
where:
bonds (distance) C4'-P energy: -57.906
bonds (distance) P-C4' energy: -66.190
flat angles C4'-P-C4' energy: -78.168
flat angles P-C4'-P energy: -56.448
tors. eta vs tors. theta energy: -101.330
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -1098.099717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.099717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.251002 (E_RNA)
where:
Base-Base interactions energy: -753.203
where: short stacking energy: -312.544
Base-Backbone interact. energy: 0.306
local terms energy: -345.354297
where:
bonds (distance) C4'-P energy: -67.780
bonds (distance) P-C4' energy: -69.476
flat angles C4'-P-C4' energy: -72.377
flat angles P-C4'-P energy: -46.195
tors. eta vs tors. theta energy: -89.526
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -998.736500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.736500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.242268 (E_RNA)
where:
Base-Base interactions energy: -692.948
where: short stacking energy: -279.952
Base-Backbone interact. energy: -1.942
local terms energy: -304.352859
where:
bonds (distance) C4'-P energy: -66.202
bonds (distance) P-C4' energy: -62.271
flat angles C4'-P-C4' energy: -64.766
flat angles P-C4'-P energy: -43.629
tors. eta vs tors. theta energy: -67.484
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -969.688435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.688435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.541692 (E_RNA)
where:
Base-Base interactions energy: -668.628
where: short stacking energy: -271.949
Base-Backbone interact. energy: -0.494
local terms energy: -301.419224
where:
bonds (distance) C4'-P energy: -56.421
bonds (distance) P-C4' energy: -62.415
flat angles C4'-P-C4' energy: -65.589
flat angles P-C4'-P energy: -45.340
tors. eta vs tors. theta energy: -71.654
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -828.489935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.489935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.532933 (E_RNA)
where:
Base-Base interactions energy: -540.551
where: short stacking energy: -236.810
Base-Backbone interact. energy: -0.817
local terms energy: -288.164895
where:
bonds (distance) C4'-P energy: -50.894
bonds (distance) P-C4' energy: -66.115
flat angles C4'-P-C4' energy: -62.491
flat angles P-C4'-P energy: -50.213
tors. eta vs tors. theta energy: -58.452
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: 7
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -816.475834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.475834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.230162 (E_RNA)
where:
Base-Base interactions energy: -551.761
where: short stacking energy: -233.814
Base-Backbone interact. energy: -0.452
local terms energy: -265.016480
where:
bonds (distance) C4'-P energy: -59.742
bonds (distance) P-C4' energy: -59.245
flat angles C4'-P-C4' energy: -55.443
flat angles P-C4'-P energy: -40.005
tors. eta vs tors. theta energy: -50.582
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -779.801144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.801144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.289441 (E_RNA)
where:
Base-Base interactions energy: -536.256
where: short stacking energy: -223.736
Base-Backbone interact. energy: -0.728
local terms energy: -243.305656
where:
bonds (distance) C4'-P energy: -56.490
bonds (distance) P-C4' energy: -51.118
flat angles C4'-P-C4' energy: -53.938
flat angles P-C4'-P energy: -38.838
tors. eta vs tors. theta energy: -42.922
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -781.235697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.235697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.809829 (E_RNA)
where:
Base-Base interactions energy: -524.590
where: short stacking energy: -230.467
Base-Backbone interact. energy: -1.544
local terms energy: -255.675363
where:
bonds (distance) C4'-P energy: -54.823
bonds (distance) P-C4' energy: -53.980
flat angles C4'-P-C4' energy: -62.270
flat angles P-C4'-P energy: -36.909
tors. eta vs tors. theta energy: -47.693
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -1291.737172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.737172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.022580 (E_RNA)
where:
Base-Base interactions energy: -921.542
where: short stacking energy: -368.450
Base-Backbone interact. energy: -0.917
local terms energy: -369.967810
where:
bonds (distance) C4'-P energy: -67.721
bonds (distance) P-C4' energy: -72.854
flat angles C4'-P-C4' energy: -79.170
flat angles P-C4'-P energy: -56.195
tors. eta vs tors. theta energy: -94.028
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -1212.145127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.145127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.357348 (E_RNA)
where:
Base-Base interactions energy: -848.559
where: short stacking energy: -350.179
Base-Backbone interact. energy: -1.357
local terms energy: -362.440642
where:
bonds (distance) C4'-P energy: -64.194
bonds (distance) P-C4' energy: -69.133
flat angles C4'-P-C4' energy: -81.967
flat angles P-C4'-P energy: -50.727
tors. eta vs tors. theta energy: -96.420
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -1133.569867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.569867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.001395 (E_RNA)
where:
Base-Base interactions energy: -781.717
where: short stacking energy: -334.550
Base-Backbone interact. energy: -3.726
local terms energy: -349.559122
where:
bonds (distance) C4'-P energy: -55.275
bonds (distance) P-C4' energy: -67.668
flat angles C4'-P-C4' energy: -80.568
flat angles P-C4'-P energy: -50.599
tors. eta vs tors. theta energy: -95.449
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: 4, replica: 2
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -1135.569006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.569006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.167169 (E_RNA)
where:
Base-Base interactions energy: -806.590
where: short stacking energy: -339.712
Base-Backbone interact. energy: -0.782
local terms energy: -328.795438
where:
bonds (distance) C4'-P energy: -59.117
bonds (distance) P-C4' energy: -64.996
flat angles C4'-P-C4' energy: -67.157
flat angles P-C4'-P energy: -46.854
tors. eta vs tors. theta energy: -90.671
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -983.506649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.506649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.912927 (E_RNA)
where:
Base-Base interactions energy: -679.909
where: short stacking energy: -280.049
Base-Backbone interact. energy: -1.026
local terms energy: -302.977907
where:
bonds (distance) C4'-P energy: -59.336
bonds (distance) P-C4' energy: -63.360
flat angles C4'-P-C4' energy: -64.986
flat angles P-C4'-P energy: -35.067
tors. eta vs tors. theta energy: -80.229
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -974.928355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.928355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.628852 (E_RNA)
where:
Base-Base interactions energy: -688.276
where: short stacking energy: -274.875
Base-Backbone interact. energy: -1.223
local terms energy: -286.130067
where:
bonds (distance) C4'-P energy: -57.521
bonds (distance) P-C4' energy: -66.173
flat angles C4'-P-C4' energy: -57.452
flat angles P-C4'-P energy: -44.728
tors. eta vs tors. theta energy: -60.255
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -853.666194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.666194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.543875 (E_RNA)
where:
Base-Base interactions energy: -595.977
where: short stacking energy: -265.273
Base-Backbone interact. energy: -0.632
local terms energy: -257.934727
where:
bonds (distance) C4'-P energy: -55.590
bonds (distance) P-C4' energy: -56.924
flat angles C4'-P-C4' energy: -63.090
flat angles P-C4'-P energy: -28.783
tors. eta vs tors. theta energy: -53.547
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -821.024347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.024347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.325571 (E_RNA)
where:
Base-Base interactions energy: -557.348
where: short stacking energy: -240.713
Base-Backbone interact. energy: -0.533
local terms energy: -263.444431
where:
bonds (distance) C4'-P energy: -54.266
bonds (distance) P-C4' energy: -51.587
flat angles C4'-P-C4' energy: -59.494
flat angles P-C4'-P energy: -38.435
tors. eta vs tors. theta energy: -59.662
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -789.135909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.135909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.453034 (E_RNA)
where:
Base-Base interactions energy: -524.672
where: short stacking energy: -223.342
Base-Backbone interact. energy: 1.278
local terms energy: -266.812233
where:
bonds (distance) C4'-P energy: -51.345
bonds (distance) P-C4' energy: -59.069
flat angles C4'-P-C4' energy: -69.705
flat angles P-C4'-P energy: -39.175
tors. eta vs tors. theta energy: -47.519
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -773.440864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.440864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.383448 (E_RNA)
where:
Base-Base interactions energy: -518.176
where: short stacking energy: -233.894
Base-Backbone interact. energy: -1.262
local terms energy: -254.945887
where:
bonds (distance) C4'-P energy: -45.423
bonds (distance) P-C4' energy: -37.186
flat angles C4'-P-C4' energy: -69.495
flat angles P-C4'-P energy: -43.393
tors. eta vs tors. theta energy: -59.449
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -1278.770194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.770194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.110280 (E_RNA)
where:
Base-Base interactions energy: -924.618
where: short stacking energy: -360.136
Base-Backbone interact. energy: 2.807
local terms energy: -357.299391
where:
bonds (distance) C4'-P energy: -61.457
bonds (distance) P-C4' energy: -75.760
flat angles C4'-P-C4' energy: -78.639
flat angles P-C4'-P energy: -48.817
tors. eta vs tors. theta energy: -92.627
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -1225.560968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.560968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.168217 (E_RNA)
where:
Base-Base interactions energy: -863.433
where: short stacking energy: -355.345
Base-Backbone interact. energy: -1.653
local terms energy: -361.081576
where:
bonds (distance) C4'-P energy: -61.996
bonds (distance) P-C4' energy: -67.540
flat angles C4'-P-C4' energy: -79.998
flat angles P-C4'-P energy: -56.799
tors. eta vs tors. theta energy: -94.748
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -1122.491984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.491984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.669416 (E_RNA)
where:
Base-Base interactions energy: -780.929
where: short stacking energy: -328.266
Base-Backbone interact. energy: -2.146
local terms energy: -340.594825
where:
bonds (distance) C4'-P energy: -66.217
bonds (distance) P-C4' energy: -64.603
flat angles C4'-P-C4' energy: -64.652
flat angles P-C4'-P energy: -50.920
tors. eta vs tors. theta energy: -94.204
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: 4, replica: 2
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -1147.322422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.322422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.940343 (E_RNA)
where:
Base-Base interactions energy: -818.268
where: short stacking energy: -331.068
Base-Backbone interact. energy: 2.753
local terms energy: -332.425659
where:
bonds (distance) C4'-P energy: -58.983
bonds (distance) P-C4' energy: -61.780
flat angles C4'-P-C4' energy: -74.594
flat angles P-C4'-P energy: -52.315
tors. eta vs tors. theta energy: -84.754
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -1027.825200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.825200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.512532 (E_RNA)
where:
Base-Base interactions energy: -713.068
where: short stacking energy: -296.396
Base-Backbone interact. energy: -1.652
local terms energy: -313.792383
where:
bonds (distance) C4'-P energy: -57.783
bonds (distance) P-C4' energy: -68.875
flat angles C4'-P-C4' energy: -68.777
flat angles P-C4'-P energy: -45.288
tors. eta vs tors. theta energy: -73.069
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -984.605960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.605960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.943122 (E_RNA)
where:
Base-Base interactions energy: -682.286
where: short stacking energy: -281.418
Base-Backbone interact. energy: 0.014
local terms energy: -302.671161
where:
bonds (distance) C4'-P energy: -55.020
bonds (distance) P-C4' energy: -68.097
flat angles C4'-P-C4' energy: -65.884
flat angles P-C4'-P energy: -42.892
tors. eta vs tors. theta energy: -70.777
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -838.620127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.620127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.354998 (E_RNA)
where:
Base-Base interactions energy: -560.255
where: short stacking energy: -248.059
Base-Backbone interact. energy: 3.337
local terms energy: -282.436912
where:
bonds (distance) C4'-P energy: -67.271
bonds (distance) P-C4' energy: -54.142
flat angles C4'-P-C4' energy: -73.883
flat angles P-C4'-P energy: -38.302
tors. eta vs tors. theta energy: -48.840
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -810.740109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.740109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.671970 (E_RNA)
where:
Base-Base interactions energy: -545.256
where: short stacking energy: -221.341
Base-Backbone interact. energy: -0.971
local terms energy: -265.444813
where:
bonds (distance) C4'-P energy: -57.638
bonds (distance) P-C4' energy: -50.877
flat angles C4'-P-C4' energy: -62.208
flat angles P-C4'-P energy: -45.025
tors. eta vs tors. theta energy: -49.696
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -834.190693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.190693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.792012 (E_RNA)
where:
Base-Base interactions energy: -555.872
where: short stacking energy: -239.251
Base-Backbone interact. energy: -0.759
local terms energy: -278.161424
where:
bonds (distance) C4'-P energy: -57.052
bonds (distance) P-C4' energy: -63.062
flat angles C4'-P-C4' energy: -67.429
flat angles P-C4'-P energy: -33.649
tors. eta vs tors. theta energy: -56.969
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -786.361258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.361258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.488190 (E_RNA)
where:
Base-Base interactions energy: -505.923
where: short stacking energy: -226.993
Base-Backbone interact. energy: -0.953
local terms energy: -280.630689
where:
bonds (distance) C4'-P energy: -68.830
bonds (distance) P-C4' energy: -60.021
flat angles C4'-P-C4' energy: -64.803
flat angles P-C4'-P energy: -36.352
tors. eta vs tors. theta energy: -50.624
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -1266.575287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.575287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.954762 (E_RNA)
where:
Base-Base interactions energy: -910.132
where: short stacking energy: -358.212
Base-Backbone interact. energy: -1.389
local terms energy: -355.434236
where:
bonds (distance) C4'-P energy: -72.365
bonds (distance) P-C4' energy: -62.785
flat angles C4'-P-C4' energy: -73.911
flat angles P-C4'-P energy: -50.802
tors. eta vs tors. theta energy: -95.571
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -1223.090817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.090817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.570751 (E_RNA)
where:
Base-Base interactions energy: -860.900
where: short stacking energy: -338.173
Base-Backbone interact. energy: -1.138
local terms energy: -361.533056
where:
bonds (distance) C4'-P energy: -65.233
bonds (distance) P-C4' energy: -66.882
flat angles C4'-P-C4' energy: -76.322
flat angles P-C4'-P energy: -56.972
tors. eta vs tors. theta energy: -96.125
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -1152.724250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.724250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.030093 (E_RNA)
where:
Base-Base interactions energy: -802.950
where: short stacking energy: -326.169
Base-Backbone interact. energy: -1.697
local terms energy: -348.383203
where:
bonds (distance) C4'-P energy: -70.482
bonds (distance) P-C4' energy: -62.706
flat angles C4'-P-C4' energy: -69.904
flat angles P-C4'-P energy: -52.268
tors. eta vs tors. theta energy: -93.023
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -1113.623251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.623251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.640471 (E_RNA)
where:
Base-Base interactions energy: -792.788
where: short stacking energy: -324.461
Base-Backbone interact. energy: -1.803
local terms energy: -320.050040
where:
bonds (distance) C4'-P energy: -62.278
bonds (distance) P-C4' energy: -63.416
flat angles C4'-P-C4' energy: -63.806
flat angles P-C4'-P energy: -40.939
tors. eta vs tors. theta energy: -89.612
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -1026.916962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.916962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.183402 (E_RNA)
where:
Base-Base interactions energy: -708.811
where: short stacking energy: -287.834
Base-Backbone interact. energy: -0.715
local terms energy: -317.657570
where:
bonds (distance) C4'-P energy: -57.581
bonds (distance) P-C4' energy: -66.961
flat angles C4'-P-C4' energy: -71.275
flat angles P-C4'-P energy: -51.451
tors. eta vs tors. theta energy: -70.389
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -991.745585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.745585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.852448 (E_RNA)
where:
Base-Base interactions energy: -671.470
where: short stacking energy: -290.787
Base-Backbone interact. energy: -0.818
local terms energy: -320.564523
where:
bonds (distance) C4'-P energy: -52.876
bonds (distance) P-C4' energy: -68.498
flat angles C4'-P-C4' energy: -64.174
flat angles P-C4'-P energy: -54.411
tors. eta vs tors. theta energy: -80.606
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: 7, replica: 6
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -834.156067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.156067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.873690 (E_RNA)
where:
Base-Base interactions energy: -547.313
where: short stacking energy: -247.357
Base-Backbone interact. energy: -1.544
local terms energy: -286.016801
where:
bonds (distance) C4'-P energy: -55.930
bonds (distance) P-C4' energy: -61.743
flat angles C4'-P-C4' energy: -54.337
flat angles P-C4'-P energy: -55.411
tors. eta vs tors. theta energy: -58.596
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -810.643526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.643526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.031134 (E_RNA)
where:
Base-Base interactions energy: -527.550
where: short stacking energy: -238.602
Base-Backbone interact. energy: -0.347
local terms energy: -283.133285
where:
bonds (distance) C4'-P energy: -53.863
bonds (distance) P-C4' energy: -65.517
flat angles C4'-P-C4' energy: -66.922
flat angles P-C4'-P energy: -37.752
tors. eta vs tors. theta energy: -59.078
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -803.337885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.337885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.084493 (E_RNA)
where:
Base-Base interactions energy: -535.637
where: short stacking energy: -222.994
Base-Backbone interact. energy: -1.903
local terms energy: -266.544955
where:
bonds (distance) C4'-P energy: -65.268
bonds (distance) P-C4' energy: -65.120
flat angles C4'-P-C4' energy: -51.421
flat angles P-C4'-P energy: -36.857
tors. eta vs tors. theta energy: -47.879
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -770.585461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.585461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.415586 (E_RNA)
where:
Base-Base interactions energy: -525.323
where: short stacking energy: -222.229
Base-Backbone interact. energy: -1.744
local terms energy: -244.348028
where:
bonds (distance) C4'-P energy: -59.181
bonds (distance) P-C4' energy: -46.439
flat angles C4'-P-C4' energy: -58.181
flat angles P-C4'-P energy: -24.471
tors. eta vs tors. theta energy: -56.076
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -1284.675242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.675242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.238839 (E_RNA)
where:
Base-Base interactions energy: -928.617
where: short stacking energy: -372.161
Base-Backbone interact. energy: -0.924
local terms energy: -355.696912
where:
bonds (distance) C4'-P energy: -64.404
bonds (distance) P-C4' energy: -59.259
flat angles C4'-P-C4' energy: -75.012
flat angles P-C4'-P energy: -60.756
tors. eta vs tors. theta energy: -96.266
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -1251.909859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.909859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.231858 (E_RNA)
where:
Base-Base interactions energy: -892.808
where: short stacking energy: -357.592
Base-Backbone interact. energy: -1.596
local terms energy: -358.828374
where:
bonds (distance) C4'-P energy: -63.387
bonds (distance) P-C4' energy: -66.029
flat angles C4'-P-C4' energy: -76.283
flat angles P-C4'-P energy: -56.517
tors. eta vs tors. theta energy: -96.612
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: 3, replica: 2
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -1163.599567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.599567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.200215 (E_RNA)
where:
Base-Base interactions energy: -812.244
where: short stacking energy: -343.053
Base-Backbone interact. energy: -0.394
local terms energy: -351.562479
where:
bonds (distance) C4'-P energy: -67.676
bonds (distance) P-C4' energy: -59.170
flat angles C4'-P-C4' energy: -73.840
flat angles P-C4'-P energy: -58.506
tors. eta vs tors. theta energy: -92.370
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -1118.123677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.123677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.318677 (E_RNA)
where:
Base-Base interactions energy: -789.494
where: short stacking energy: -321.041
Base-Backbone interact. energy: 0.263
local terms energy: -331.087463
where:
bonds (distance) C4'-P energy: -67.291
bonds (distance) P-C4' energy: -54.229
flat angles C4'-P-C4' energy: -72.098
flat angles P-C4'-P energy: -40.889
tors. eta vs tors. theta energy: -96.580
Dist. restrs. and SS energy: 2.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -1006.083084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.083084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.886413 (E_RNA)
where:
Base-Base interactions energy: -708.799
where: short stacking energy: -285.264
Base-Backbone interact. energy: -0.295
local terms energy: -297.792632
where:
bonds (distance) C4'-P energy: -60.988
bonds (distance) P-C4' energy: -67.339
flat angles C4'-P-C4' energy: -63.577
flat angles P-C4'-P energy: -29.127
tors. eta vs tors. theta energy: -76.763
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -969.117255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.117255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.917016 (E_RNA)
where:
Base-Base interactions energy: -656.762
where: short stacking energy: -267.872
Base-Backbone interact. energy: -0.542
local terms energy: -312.612637
where:
bonds (distance) C4'-P energy: -62.440
bonds (distance) P-C4' energy: -69.236
flat angles C4'-P-C4' energy: -67.270
flat angles P-C4'-P energy: -43.300
tors. eta vs tors. theta energy: -70.366
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: 7, replica: 6
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -826.947270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.947270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.899061 (E_RNA)
where:
Base-Base interactions energy: -541.779
where: short stacking energy: -237.622
Base-Backbone interact. energy: -0.858
local terms energy: -285.262470
where:
bonds (distance) C4'-P energy: -59.970
bonds (distance) P-C4' energy: -60.797
flat angles C4'-P-C4' energy: -62.990
flat angles P-C4'-P energy: -41.490
tors. eta vs tors. theta energy: -60.015
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -795.739499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.739499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.493309 (E_RNA)
where:
Base-Base interactions energy: -537.733
where: short stacking energy: -225.902
Base-Backbone interact. energy: -0.753
local terms energy: -258.006913
where:
bonds (distance) C4'-P energy: -53.022
bonds (distance) P-C4' energy: -53.385
flat angles C4'-P-C4' energy: -60.647
flat angles P-C4'-P energy: -34.160
tors. eta vs tors. theta energy: -56.794
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -793.972444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.972444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.246872 (E_RNA)
where:
Base-Base interactions energy: -529.119
where: short stacking energy: -232.516
Base-Backbone interact. energy: -0.385
local terms energy: -266.317017
where:
bonds (distance) C4'-P energy: -54.568
bonds (distance) P-C4' energy: -58.311
flat angles C4'-P-C4' energy: -61.376
flat angles P-C4'-P energy: -44.515
tors. eta vs tors. theta energy: -47.547
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -794.052391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.052391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.225342 (E_RNA)
where:
Base-Base interactions energy: -525.577
where: short stacking energy: -215.077
Base-Backbone interact. energy: -1.218
local terms energy: -268.430021
where:
bonds (distance) C4'-P energy: -59.894
bonds (distance) P-C4' energy: -65.419
flat angles C4'-P-C4' energy: -54.525
flat angles P-C4'-P energy: -33.234
tors. eta vs tors. theta energy: -55.357
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: 1, replica: 4
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -1262.409010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.409010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.882010 (E_RNA)
where:
Base-Base interactions energy: -913.483
where: short stacking energy: -352.407
Base-Backbone interact. energy: -0.399
local terms energy: -349.000599
where:
bonds (distance) C4'-P energy: -57.530
bonds (distance) P-C4' energy: -70.642
flat angles C4'-P-C4' energy: -75.872
flat angles P-C4'-P energy: -48.148
tors. eta vs tors. theta energy: -96.808
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -1250.828741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.828741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.337448 (E_RNA)
where:
Base-Base interactions energy: -902.390
where: short stacking energy: -364.022
Base-Backbone interact. energy: -2.836
local terms energy: -346.111893
where:
bonds (distance) C4'-P energy: -54.920
bonds (distance) P-C4' energy: -65.968
flat angles C4'-P-C4' energy: -73.521
flat angles P-C4'-P energy: -55.876
tors. eta vs tors. theta energy: -95.826
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -1179.301311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.301311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.044415 (E_RNA)
where:
Base-Base interactions energy: -825.642
where: short stacking energy: -352.205
Base-Backbone interact. energy: -1.084
local terms energy: -353.318035
where:
bonds (distance) C4'-P energy: -69.971
bonds (distance) P-C4' energy: -62.820
flat angles C4'-P-C4' energy: -71.285
flat angles P-C4'-P energy: -53.530
tors. eta vs tors. theta energy: -95.711
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -1100.625755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.625755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.441666 (E_RNA)
where:
Base-Base interactions energy: -766.640
where: short stacking energy: -315.438
Base-Backbone interact. energy: -1.740
local terms energy: -333.061772
where:
bonds (distance) C4'-P energy: -61.303
bonds (distance) P-C4' energy: -61.520
flat angles C4'-P-C4' energy: -71.295
flat angles P-C4'-P energy: -48.536
tors. eta vs tors. theta energy: -90.408
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -998.199980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.199980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.849246 (E_RNA)
where:
Base-Base interactions energy: -678.871
where: short stacking energy: -264.060
Base-Backbone interact. energy: -1.233
local terms energy: -318.949405
where:
bonds (distance) C4'-P energy: -67.935
bonds (distance) P-C4' energy: -67.924
flat angles C4'-P-C4' energy: -75.355
flat angles P-C4'-P energy: -42.559
tors. eta vs tors. theta energy: -65.176
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -970.160093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.160093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.377835 (E_RNA)
where:
Base-Base interactions energy: -676.663
where: short stacking energy: -280.025
Base-Backbone interact. energy: -1.697
local terms energy: -292.297706
where:
bonds (distance) C4'-P energy: -59.485
bonds (distance) P-C4' energy: -54.154
flat angles C4'-P-C4' energy: -67.677
flat angles P-C4'-P energy: -41.842
tors. eta vs tors. theta energy: -69.139
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -845.519903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.519903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.148121 (E_RNA)
where:
Base-Base interactions energy: -579.629
where: short stacking energy: -255.455
Base-Backbone interact. energy: -1.426
local terms energy: -265.092875
where:
bonds (distance) C4'-P energy: -58.296
bonds (distance) P-C4' energy: -53.348
flat angles C4'-P-C4' energy: -57.909
flat angles P-C4'-P energy: -29.306
tors. eta vs tors. theta energy: -66.234
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -815.142063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.142063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.920909 (E_RNA)
where:
Base-Base interactions energy: -536.516
where: short stacking energy: -241.079
Base-Backbone interact. energy: -0.415
local terms energy: -278.989658
where:
bonds (distance) C4'-P energy: -49.969
bonds (distance) P-C4' energy: -58.580
flat angles C4'-P-C4' energy: -57.723
flat angles P-C4'-P energy: -53.877
tors. eta vs tors. theta energy: -58.842
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: 1
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -797.214484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.214484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.858410 (E_RNA)
where:
Base-Base interactions energy: -534.206
where: short stacking energy: -243.888
Base-Backbone interact. energy: -0.718
local terms energy: -262.934659
where:
bonds (distance) C4'-P energy: -53.112
bonds (distance) P-C4' energy: -64.879
flat angles C4'-P-C4' energy: -63.471
flat angles P-C4'-P energy: -28.106
tors. eta vs tors. theta energy: -53.366
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -758.681299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.681299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.990231 (E_RNA)
where:
Base-Base interactions energy: -507.129
where: short stacking energy: -210.891
Base-Backbone interact. energy: 1.254
local terms energy: -254.115301
where:
bonds (distance) C4'-P energy: -46.860
bonds (distance) P-C4' energy: -66.448
flat angles C4'-P-C4' energy: -52.935
flat angles P-C4'-P energy: -31.550
tors. eta vs tors. theta energy: -56.322
Dist. restrs. and SS energy: 1.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -1273.499880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.499880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.863359 (E_RNA)
where:
Base-Base interactions energy: -913.079
where: short stacking energy: -363.205
Base-Backbone interact. energy: -1.052
local terms energy: -359.732252
where:
bonds (distance) C4'-P energy: -55.479
bonds (distance) P-C4' energy: -73.508
flat angles C4'-P-C4' energy: -79.445
flat angles P-C4'-P energy: -53.350
tors. eta vs tors. theta energy: -97.950
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -1245.935766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.935766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.726254 (E_RNA)
where:
Base-Base interactions energy: -903.993
where: short stacking energy: -358.359
Base-Backbone interact. energy: -1.855
local terms energy: -340.878004
where:
bonds (distance) C4'-P energy: -63.122
bonds (distance) P-C4' energy: -65.683
flat angles C4'-P-C4' energy: -74.214
flat angles P-C4'-P energy: -43.143
tors. eta vs tors. theta energy: -94.716
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -1140.508490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.508490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.833290 (E_RNA)
where:
Base-Base interactions energy: -801.572
where: short stacking energy: -326.735
Base-Backbone interact. energy: -0.473
local terms energy: -338.788260
where:
bonds (distance) C4'-P energy: -58.412
bonds (distance) P-C4' energy: -65.661
flat angles C4'-P-C4' energy: -71.271
flat angles P-C4'-P energy: -56.564
tors. eta vs tors. theta energy: -86.880
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -1105.479284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.479284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.363438 (E_RNA)
where:
Base-Base interactions energy: -768.249
where: short stacking energy: -311.361
Base-Backbone interact. energy: -1.053
local terms energy: -337.061330
where:
bonds (distance) C4'-P energy: -64.723
bonds (distance) P-C4' energy: -65.616
flat angles C4'-P-C4' energy: -67.252
flat angles P-C4'-P energy: -42.357
tors. eta vs tors. theta energy: -97.114
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -1017.932242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.932242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.952019 (E_RNA)
where:
Base-Base interactions energy: -697.223
where: short stacking energy: -299.680
Base-Backbone interact. energy: -0.537
local terms energy: -321.192160
where:
bonds (distance) C4'-P energy: -43.220
bonds (distance) P-C4' energy: -63.580
flat angles C4'-P-C4' energy: -72.757
flat angles P-C4'-P energy: -54.122
tors. eta vs tors. theta energy: -87.514
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -947.839324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.839324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.453388 (E_RNA)
where:
Base-Base interactions energy: -666.409
where: short stacking energy: -273.569
Base-Backbone interact. energy: -1.212
local terms energy: -280.832480
where:
bonds (distance) C4'-P energy: -46.742
bonds (distance) P-C4' energy: -51.618
flat angles C4'-P-C4' energy: -64.821
flat angles P-C4'-P energy: -49.819
tors. eta vs tors. theta energy: -67.833
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -821.668328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.668328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.614255 (E_RNA)
where:
Base-Base interactions energy: -534.463
where: short stacking energy: -222.983
Base-Backbone interact. energy: -1.282
local terms energy: -286.869156
where:
bonds (distance) C4'-P energy: -56.311
bonds (distance) P-C4' energy: -61.013
flat angles C4'-P-C4' energy: -73.068
flat angles P-C4'-P energy: -44.451
tors. eta vs tors. theta energy: -52.025
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -823.676668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.676668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.477175 (E_RNA)
where:
Base-Base interactions energy: -542.803
where: short stacking energy: -232.918
Base-Backbone interact. energy: 0.459
local terms energy: -282.133397
where:
bonds (distance) C4'-P energy: -52.102
bonds (distance) P-C4' energy: -59.992
flat angles C4'-P-C4' energy: -59.597
flat angles P-C4'-P energy: -47.687
tors. eta vs tors. theta energy: -62.755
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -800.459066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.459066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.097611 (E_RNA)
where:
Base-Base interactions energy: -544.761
where: short stacking energy: -235.858
Base-Backbone interact. energy: -2.709
local terms energy: -254.088969
where:
bonds (distance) C4'-P energy: -60.229
bonds (distance) P-C4' energy: -42.564
flat angles C4'-P-C4' energy: -58.334
flat angles P-C4'-P energy: -33.156
tors. eta vs tors. theta energy: -59.806
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -778.428547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.428547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.046407 (E_RNA)
where:
Base-Base interactions energy: -555.262
where: short stacking energy: -248.014
Base-Backbone interact. energy: -0.810
local terms energy: -222.974061
where:
bonds (distance) C4'-P energy: -33.941
bonds (distance) P-C4' energy: -36.827
flat angles C4'-P-C4' energy: -60.453
flat angles P-C4'-P energy: -37.321
tors. eta vs tors. theta energy: -54.432
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -1266.492645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.492645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.114357 (E_RNA)
where:
Base-Base interactions energy: -913.337
where: short stacking energy: -363.393
Base-Backbone interact. energy: -1.384
local terms energy: -352.393827
where:
bonds (distance) C4'-P energy: -60.766
bonds (distance) P-C4' energy: -61.389
flat angles C4'-P-C4' energy: -78.470
flat angles P-C4'-P energy: -54.953
tors. eta vs tors. theta energy: -96.817
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -1268.001662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.001662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.111948 (E_RNA)
where:
Base-Base interactions energy: -905.482
where: short stacking energy: -377.793
Base-Backbone interact. energy: 0.507
local terms energy: -364.137322
where:
bonds (distance) C4'-P energy: -65.366
bonds (distance) P-C4' energy: -66.465
flat angles C4'-P-C4' energy: -79.878
flat angles P-C4'-P energy: -42.522
tors. eta vs tors. theta energy: -109.906
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: 3, replica: 2
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -1146.784092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.784092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.144701 (E_RNA)
where:
Base-Base interactions energy: -799.897
where: short stacking energy: -336.680
Base-Backbone interact. energy: -0.753
local terms energy: -346.495493
where:
bonds (distance) C4'-P energy: -62.268
bonds (distance) P-C4' energy: -72.835
flat angles C4'-P-C4' energy: -74.788
flat angles P-C4'-P energy: -41.646
tors. eta vs tors. theta energy: -94.958
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -1099.695121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.695121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.218030 (E_RNA)
where:
Base-Base interactions energy: -770.268
where: short stacking energy: -319.058
Base-Backbone interact. energy: -0.937
local terms energy: -329.012479
where:
bonds (distance) C4'-P energy: -62.986
bonds (distance) P-C4' energy: -61.182
flat angles C4'-P-C4' energy: -68.137
flat angles P-C4'-P energy: -47.224
tors. eta vs tors. theta energy: -89.482
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -1022.608169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.608169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.935676 (E_RNA)
where:
Base-Base interactions energy: -697.615
where: short stacking energy: -291.573
Base-Backbone interact. energy: -0.715
local terms energy: -324.606388
where:
bonds (distance) C4'-P energy: -65.252
bonds (distance) P-C4' energy: -62.171
flat angles C4'-P-C4' energy: -65.732
flat angles P-C4'-P energy: -50.909
tors. eta vs tors. theta energy: -80.542
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -998.424463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.424463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.238304 (E_RNA)
where:
Base-Base interactions energy: -688.307
where: short stacking energy: -288.735
Base-Backbone interact. energy: -0.966
local terms energy: -313.964577
where:
bonds (distance) C4'-P energy: -58.072
bonds (distance) P-C4' energy: -64.751
flat angles C4'-P-C4' energy: -66.596
flat angles P-C4'-P energy: -39.420
tors. eta vs tors. theta energy: -85.126
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: 7, replica: 1
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -815.664576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.664576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.700989 (E_RNA)
where:
Base-Base interactions energy: -540.880
where: short stacking energy: -258.250
Base-Backbone interact. energy: -0.337
local terms energy: -275.483420
where:
bonds (distance) C4'-P energy: -55.491
bonds (distance) P-C4' energy: -64.399
flat angles C4'-P-C4' energy: -54.866
flat angles P-C4'-P energy: -39.459
tors. eta vs tors. theta energy: -61.269
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -823.535332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.535332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.807733 (E_RNA)
where:
Base-Base interactions energy: -548.466
where: short stacking energy: -230.348
Base-Backbone interact. energy: -0.860
local terms energy: -274.482158
where:
bonds (distance) C4'-P energy: -62.570
bonds (distance) P-C4' energy: -59.684
flat angles C4'-P-C4' energy: -61.403
flat angles P-C4'-P energy: -31.358
tors. eta vs tors. theta energy: -59.468
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -777.849404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.849404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.108552 (E_RNA)
where:
Base-Base interactions energy: -506.536
where: short stacking energy: -216.441
Base-Backbone interact. energy: -0.141
local terms energy: -272.660113
where:
bonds (distance) C4'-P energy: -59.963
bonds (distance) P-C4' energy: -53.096
flat angles C4'-P-C4' energy: -66.665
flat angles P-C4'-P energy: -40.755
tors. eta vs tors. theta energy: -52.182
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -749.260208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.260208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.791694 (E_RNA)
where:
Base-Base interactions energy: -500.554
where: short stacking energy: -206.005
Base-Backbone interact. energy: -0.378
local terms energy: -248.859488
where:
bonds (distance) C4'-P energy: -43.547
bonds (distance) P-C4' energy: -64.236
flat angles C4'-P-C4' energy: -58.115
flat angles P-C4'-P energy: -36.745
tors. eta vs tors. theta energy: -46.216
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -1279.029499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.029499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.187358 (E_RNA)
where:
Base-Base interactions energy: -917.037
where: short stacking energy: -357.283
Base-Backbone interact. energy: -2.461
local terms energy: -361.168363
where:
bonds (distance) C4'-P energy: -71.658
bonds (distance) P-C4' energy: -63.024
flat angles C4'-P-C4' energy: -79.563
flat angles P-C4'-P energy: -53.275
tors. eta vs tors. theta energy: -93.649
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -1278.547590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.547590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.719001 (E_RNA)
where:
Base-Base interactions energy: -922.648
where: short stacking energy: -375.077
Base-Backbone interact. energy: -1.237
local terms energy: -354.833933
where:
bonds (distance) C4'-P energy: -52.486
bonds (distance) P-C4' energy: -72.483
flat angles C4'-P-C4' energy: -79.829
flat angles P-C4'-P energy: -50.018
tors. eta vs tors. theta energy: -100.019
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -1170.980190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.980190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.321445 (E_RNA)
where:
Base-Base interactions energy: -833.444
where: short stacking energy: -332.372
Base-Backbone interact. energy: -1.576
local terms energy: -336.302326
where:
bonds (distance) C4'-P energy: -61.055
bonds (distance) P-C4' energy: -69.746
flat angles C4'-P-C4' energy: -65.044
flat angles P-C4'-P energy: -45.025
tors. eta vs tors. theta energy: -95.432
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -1102.687121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.687121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.237944 (E_RNA)
where:
Base-Base interactions energy: -785.575
where: short stacking energy: -323.599
Base-Backbone interact. energy: -1.948
local terms energy: -315.715334
where:
bonds (distance) C4'-P energy: -60.749
bonds (distance) P-C4' energy: -52.940
flat angles C4'-P-C4' energy: -66.601
flat angles P-C4'-P energy: -46.803
tors. eta vs tors. theta energy: -88.624
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -1013.254559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.254559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.391404 (E_RNA)
where:
Base-Base interactions energy: -706.351
where: short stacking energy: -296.751
Base-Backbone interact. energy: -1.466
local terms energy: -305.574433
where:
bonds (distance) C4'-P energy: -62.919
bonds (distance) P-C4' energy: -55.600
flat angles C4'-P-C4' energy: -58.075
flat angles P-C4'-P energy: -44.702
tors. eta vs tors. theta energy: -84.278
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -981.752135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.752135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.353790 (E_RNA)
where:
Base-Base interactions energy: -677.772
where: short stacking energy: -290.890
Base-Backbone interact. energy: -1.562
local terms energy: -308.019574
where:
bonds (distance) C4'-P energy: -66.386
bonds (distance) P-C4' energy: -52.321
flat angles C4'-P-C4' energy: -67.547
flat angles P-C4'-P energy: -40.445
tors. eta vs tors. theta energy: -81.322
Dist. restrs. and SS energy: 5.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -841.892129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.892129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.468814 (E_RNA)
where:
Base-Base interactions energy: -554.779
where: short stacking energy: -249.093
Base-Backbone interact. energy: -0.855
local terms energy: -286.835271
where:
bonds (distance) C4'-P energy: -51.112
bonds (distance) P-C4' energy: -52.504
flat angles C4'-P-C4' energy: -68.415
flat angles P-C4'-P energy: -48.556
tors. eta vs tors. theta energy: -66.248
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -820.856392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.856392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.808825 (E_RNA)
where:
Base-Base interactions energy: -557.240
where: short stacking energy: -258.985
Base-Backbone interact. energy: -1.330
local terms energy: -263.238561
where:
bonds (distance) C4'-P energy: -46.880
bonds (distance) P-C4' energy: -48.782
flat angles C4'-P-C4' energy: -61.538
flat angles P-C4'-P energy: -37.618
tors. eta vs tors. theta energy: -68.421
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -802.089473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.089473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.401578 (E_RNA)
where:
Base-Base interactions energy: -543.808
where: short stacking energy: -249.124
Base-Backbone interact. energy: -0.381
local terms energy: -261.372041
where:
bonds (distance) C4'-P energy: -42.531
bonds (distance) P-C4' energy: -62.607
flat angles C4'-P-C4' energy: -60.800
flat angles P-C4'-P energy: -43.036
tors. eta vs tors. theta energy: -52.398
Dist. restrs. and SS energy: 2.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -761.190335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.190335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.726292 (E_RNA)
where:
Base-Base interactions energy: -519.513
where: short stacking energy: -224.376
Base-Backbone interact. energy: -1.673
local terms energy: -240.541180
where:
bonds (distance) C4'-P energy: -59.248
bonds (distance) P-C4' energy: -58.025
flat angles C4'-P-C4' energy: -51.653
flat angles P-C4'-P energy: -28.126
tors. eta vs tors. theta energy: -43.490
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -1264.950193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.950193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.792117 (E_RNA)
where:
Base-Base interactions energy: -898.890
where: short stacking energy: -357.984
Base-Backbone interact. energy: -0.078
local terms energy: -367.776013
where:
bonds (distance) C4'-P energy: -70.452
bonds (distance) P-C4' energy: -68.672
flat angles C4'-P-C4' energy: -73.852
flat angles P-C4'-P energy: -54.630
tors. eta vs tors. theta energy: -100.169
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -1252.006386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.006386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.511881 (E_RNA)
where:
Base-Base interactions energy: -886.938
where: short stacking energy: -356.163
Base-Backbone interact. energy: -1.061
local terms energy: -364.513211
where:
bonds (distance) C4'-P energy: -64.170
bonds (distance) P-C4' energy: -68.357
flat angles C4'-P-C4' energy: -73.119
flat angles P-C4'-P energy: -57.708
tors. eta vs tors. theta energy: -101.159
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -1167.733287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.733287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.995555 (E_RNA)
where:
Base-Base interactions energy: -828.664
where: short stacking energy: -338.197
Base-Backbone interact. energy: 0.558
local terms energy: -339.889888
where:
bonds (distance) C4'-P energy: -59.974
bonds (distance) P-C4' energy: -64.866
flat angles C4'-P-C4' energy: -72.941
flat angles P-C4'-P energy: -49.579
tors. eta vs tors. theta energy: -92.530
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -1115.526853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.526853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.384655 (E_RNA)
where:
Base-Base interactions energy: -794.982
where: short stacking energy: -322.959
Base-Backbone interact. energy: 0.526
local terms energy: -321.929039
where:
bonds (distance) C4'-P energy: -58.580
bonds (distance) P-C4' energy: -56.730
flat angles C4'-P-C4' energy: -68.724
flat angles P-C4'-P energy: -49.763
tors. eta vs tors. theta energy: -88.132
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -1016.043921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.043921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.510088 (E_RNA)
where:
Base-Base interactions energy: -691.649
where: short stacking energy: -290.705
Base-Backbone interact. energy: 0.030
local terms energy: -324.890927
where:
bonds (distance) C4'-P energy: -66.345
bonds (distance) P-C4' energy: -57.172
flat angles C4'-P-C4' energy: -73.300
flat angles P-C4'-P energy: -48.667
tors. eta vs tors. theta energy: -79.408
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -962.973181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.973181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.104546 (E_RNA)
where:
Base-Base interactions energy: -665.530
where: short stacking energy: -285.952
Base-Backbone interact. energy: -1.427
local terms energy: -302.147519
where:
bonds (distance) C4'-P energy: -55.412
bonds (distance) P-C4' energy: -55.363
flat angles C4'-P-C4' energy: -64.653
flat angles P-C4'-P energy: -52.490
tors. eta vs tors. theta energy: -74.230
Dist. restrs. and SS energy: 6.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -822.742598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.742598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.851559 (E_RNA)
where:
Base-Base interactions energy: -539.974
where: short stacking energy: -231.382
Base-Backbone interact. energy: 1.269
local terms energy: -286.523563
where:
bonds (distance) C4'-P energy: -61.137
bonds (distance) P-C4' energy: -62.428
flat angles C4'-P-C4' energy: -66.383
flat angles P-C4'-P energy: -39.846
tors. eta vs tors. theta energy: -56.730
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -829.229132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.229132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.905624 (E_RNA)
where:
Base-Base interactions energy: -562.173
where: short stacking energy: -256.862
Base-Backbone interact. energy: -0.521
local terms energy: -267.211423
where:
bonds (distance) C4'-P energy: -39.311
bonds (distance) P-C4' energy: -55.867
flat angles C4'-P-C4' energy: -63.762
flat angles P-C4'-P energy: -45.248
tors. eta vs tors. theta energy: -63.023
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -797.594455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.594455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.849284 (E_RNA)
where:
Base-Base interactions energy: -546.540
where: short stacking energy: -219.463
Base-Backbone interact. energy: 3.395
local terms energy: -254.704649
where:
bonds (distance) C4'-P energy: -48.197
bonds (distance) P-C4' energy: -69.531
flat angles C4'-P-C4' energy: -58.724
flat angles P-C4'-P energy: -34.786
tors. eta vs tors. theta energy: -43.467
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -782.259050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.259050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.974620 (E_RNA)
where:
Base-Base interactions energy: -542.126
where: short stacking energy: -245.780
Base-Backbone interact. energy: 5.030
local terms energy: -245.878602
where:
bonds (distance) C4'-P energy: -52.040
bonds (distance) P-C4' energy: -49.930
flat angles C4'-P-C4' energy: -58.633
flat angles P-C4'-P energy: -28.154
tors. eta vs tors. theta energy: -57.122
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -1284.575473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.575473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.898811 (E_RNA)
where:
Base-Base interactions energy: -914.246
where: short stacking energy: -366.436
Base-Backbone interact. energy: -0.422
local terms energy: -370.231541
where:
bonds (distance) C4'-P energy: -67.737
bonds (distance) P-C4' energy: -74.192
flat angles C4'-P-C4' energy: -72.850
flat angles P-C4'-P energy: -56.180
tors. eta vs tors. theta energy: -99.273
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -1265.507216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.507216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.283632 (E_RNA)
where:
Base-Base interactions energy: -899.045
where: short stacking energy: -355.863
Base-Backbone interact. energy: 0.175
local terms energy: -367.414236
where:
bonds (distance) C4'-P energy: -63.497
bonds (distance) P-C4' energy: -71.377
flat angles C4'-P-C4' energy: -78.459
flat angles P-C4'-P energy: -54.558
tors. eta vs tors. theta energy: -99.523
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -1188.337084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.337084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.897186 (E_RNA)
where:
Base-Base interactions energy: -812.703
where: short stacking energy: -332.668
Base-Backbone interact. energy: -1.933
local terms energy: -374.260518
where:
bonds (distance) C4'-P energy: -62.960
bonds (distance) P-C4' energy: -68.350
flat angles C4'-P-C4' energy: -81.410
flat angles P-C4'-P energy: -56.019
tors. eta vs tors. theta energy: -105.522
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -1128.743292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.743292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.959941 (E_RNA)
where:
Base-Base interactions energy: -800.321
where: short stacking energy: -334.655
Base-Backbone interact. energy: -0.356
local terms energy: -328.282555
where:
bonds (distance) C4'-P energy: -50.557
bonds (distance) P-C4' energy: -62.023
flat angles C4'-P-C4' energy: -66.656
flat angles P-C4'-P energy: -51.481
tors. eta vs tors. theta energy: -97.565
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -1024.444246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.444246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.808426 (E_RNA)
where:
Base-Base interactions energy: -719.444
where: short stacking energy: -303.305
Base-Backbone interact. energy: 0.678
local terms energy: -306.042733
where:
bonds (distance) C4'-P energy: -46.963
bonds (distance) P-C4' energy: -60.207
flat angles C4'-P-C4' energy: -68.110
flat angles P-C4'-P energy: -53.609
tors. eta vs tors. theta energy: -77.154
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -953.567032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.567032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.133298 (E_RNA)
where:
Base-Base interactions energy: -693.203
where: short stacking energy: -292.325
Base-Backbone interact. energy: -0.136
local terms energy: -265.098945
where:
bonds (distance) C4'-P energy: -50.844
bonds (distance) P-C4' energy: -58.112
flat angles C4'-P-C4' energy: -60.123
flat angles P-C4'-P energy: -27.404
tors. eta vs tors. theta energy: -68.616
Dist. restrs. and SS energy: 4.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -842.991897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.991897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.803558 (E_RNA)
where:
Base-Base interactions energy: -580.042
where: short stacking energy: -274.215
Base-Backbone interact. energy: -0.836
local terms energy: -262.925695
where:
bonds (distance) C4'-P energy: -47.671
bonds (distance) P-C4' energy: -47.967
flat angles C4'-P-C4' energy: -58.134
flat angles P-C4'-P energy: -38.204
tors. eta vs tors. theta energy: -70.951
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -822.916157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.916157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.545943 (E_RNA)
where:
Base-Base interactions energy: -557.306
where: short stacking energy: -251.641
Base-Backbone interact. energy: 0.141
local terms energy: -267.400073
where:
bonds (distance) C4'-P energy: -54.974
bonds (distance) P-C4' energy: -54.769
flat angles C4'-P-C4' energy: -60.150
flat angles P-C4'-P energy: -31.328
tors. eta vs tors. theta energy: -66.179
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -780.948612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.948612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.823224 (E_RNA)
where:
Base-Base interactions energy: -522.472
where: short stacking energy: -212.446
Base-Backbone interact. energy: 0.179
local terms energy: -259.530106
where:
bonds (distance) C4'-P energy: -61.837
bonds (distance) P-C4' energy: -56.018
flat angles C4'-P-C4' energy: -53.476
flat angles P-C4'-P energy: -37.742
tors. eta vs tors. theta energy: -50.457
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -791.517893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.517893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.964370 (E_RNA)
where:
Base-Base interactions energy: -521.047
where: short stacking energy: -228.962
Base-Backbone interact. energy: 0.076
local terms energy: -270.993165
where:
bonds (distance) C4'-P energy: -57.618
bonds (distance) P-C4' energy: -50.157
flat angles C4'-P-C4' energy: -59.555
flat angles P-C4'-P energy: -46.691
tors. eta vs tors. theta energy: -56.972
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -1273.055467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.055467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.745919 (E_RNA)
where:
Base-Base interactions energy: -923.204
where: short stacking energy: -375.176
Base-Backbone interact. energy: 6.963
local terms energy: -358.212490
where:
bonds (distance) C4'-P energy: -56.818
bonds (distance) P-C4' energy: -68.634
flat angles C4'-P-C4' energy: -79.942
flat angles P-C4'-P energy: -56.631
tors. eta vs tors. theta energy: -96.188
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -1260.671364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.671364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.339106 (E_RNA)
where:
Base-Base interactions energy: -914.292
where: short stacking energy: -381.309
Base-Backbone interact. energy: -0.887
local terms energy: -346.160711
where:
bonds (distance) C4'-P energy: -66.940
bonds (distance) P-C4' energy: -58.799
flat angles C4'-P-C4' energy: -69.354
flat angles P-C4'-P energy: -51.806
tors. eta vs tors. theta energy: -99.262
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -1167.264739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.264739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.572677 (E_RNA)
where:
Base-Base interactions energy: -823.580
where: short stacking energy: -348.014
Base-Backbone interact. energy: -0.508
local terms energy: -343.485304
where:
bonds (distance) C4'-P energy: -67.909
bonds (distance) P-C4' energy: -61.164
flat angles C4'-P-C4' energy: -65.221
flat angles P-C4'-P energy: -46.127
tors. eta vs tors. theta energy: -103.064
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -1121.094083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.094083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.693661 (E_RNA)
where:
Base-Base interactions energy: -775.237
where: short stacking energy: -311.703
Base-Backbone interact. energy: -1.924
local terms energy: -344.532634
where:
bonds (distance) C4'-P energy: -60.755
bonds (distance) P-C4' energy: -66.034
flat angles C4'-P-C4' energy: -75.845
flat angles P-C4'-P energy: -54.721
tors. eta vs tors. theta energy: -87.177
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -1001.755099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.755099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.470574 (E_RNA)
where:
Base-Base interactions energy: -711.951
where: short stacking energy: -279.193
Base-Backbone interact. energy: -0.834
local terms energy: -289.684796
where:
bonds (distance) C4'-P energy: -58.374
bonds (distance) P-C4' energy: -66.025
flat angles C4'-P-C4' energy: -61.796
flat angles P-C4'-P energy: -32.502
tors. eta vs tors. theta energy: -70.989
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -942.475538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.475538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.344919 (E_RNA)
where:
Base-Base interactions energy: -627.768
where: short stacking energy: -264.207
Base-Backbone interact. energy: -1.782
local terms energy: -319.046607
where:
bonds (distance) C4'-P energy: -69.968
bonds (distance) P-C4' energy: -60.829
flat angles C4'-P-C4' energy: -66.107
flat angles P-C4'-P energy: -51.988
tors. eta vs tors. theta energy: -70.154
Dist. restrs. and SS energy: 3.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.252 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -837.488841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.488841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.157264 (E_RNA)
where:
Base-Base interactions energy: -555.836
where: short stacking energy: -258.457
Base-Backbone interact. energy: 0.054
local terms energy: -282.376107
where:
bonds (distance) C4'-P energy: -43.952
bonds (distance) P-C4' energy: -53.610
flat angles C4'-P-C4' energy: -65.342
flat angles P-C4'-P energy: -50.532
tors. eta vs tors. theta energy: -68.940
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -807.146660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.146660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.868863 (E_RNA)
where:
Base-Base interactions energy: -545.974
where: short stacking energy: -230.363
Base-Backbone interact. energy: -1.024
local terms energy: -260.870155
where:
bonds (distance) C4'-P energy: -54.423
bonds (distance) P-C4' energy: -55.127
flat angles C4'-P-C4' energy: -56.532
flat angles P-C4'-P energy: -34.813
tors. eta vs tors. theta energy: -59.975
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -796.180214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.180214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.923818 (E_RNA)
where:
Base-Base interactions energy: -519.452
where: short stacking energy: -221.852
Base-Backbone interact. energy: -0.122
local terms energy: -277.349226
where:
bonds (distance) C4'-P energy: -64.319
bonds (distance) P-C4' energy: -63.876
flat angles C4'-P-C4' energy: -59.823
flat angles P-C4'-P energy: -33.765
tors. eta vs tors. theta energy: -55.566
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -785.921972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.921972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.242415 (E_RNA)
where:
Base-Base interactions energy: -524.170
where: short stacking energy: -219.813
Base-Backbone interact. energy: -0.435
local terms energy: -263.946654
where:
bonds (distance) C4'-P energy: -53.756
bonds (distance) P-C4' energy: -60.873
flat angles C4'-P-C4' energy: -60.999
flat angles P-C4'-P energy: -38.343
tors. eta vs tors. theta energy: -49.974
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.309 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -1273.361278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.361278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.515124 (E_RNA)
where:
Base-Base interactions energy: -904.573
where: short stacking energy: -364.137
Base-Backbone interact. energy: -1.335
local terms energy: -367.606498
where:
bonds (distance) C4'-P energy: -63.889
bonds (distance) P-C4' energy: -70.730
flat angles C4'-P-C4' energy: -79.046
flat angles P-C4'-P energy: -50.962
tors. eta vs tors. theta energy: -102.980
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -1269.601502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.601502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.464003 (E_RNA)
where:
Base-Base interactions energy: -907.651
where: short stacking energy: -370.959
Base-Backbone interact. energy: 0.214
local terms energy: -363.026334
where:
bonds (distance) C4'-P energy: -65.207
bonds (distance) P-C4' energy: -69.006
flat angles C4'-P-C4' energy: -76.453
flat angles P-C4'-P energy: -51.835
tors. eta vs tors. theta energy: -100.525
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -1156.131189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.131189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.847062 (E_RNA)
where:
Base-Base interactions energy: -808.865
where: short stacking energy: -339.238
Base-Backbone interact. energy: -0.291
local terms energy: -347.690641
where:
bonds (distance) C4'-P energy: -68.141
bonds (distance) P-C4' energy: -60.039
flat angles C4'-P-C4' energy: -69.834
flat angles P-C4'-P energy: -55.166
tors. eta vs tors. theta energy: -94.511
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -1137.156945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.156945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.294288 (E_RNA)
where:
Base-Base interactions energy: -792.079
where: short stacking energy: -319.661
Base-Backbone interact. energy: -0.952
local terms energy: -344.263742
where:
bonds (distance) C4'-P energy: -56.881
bonds (distance) P-C4' energy: -60.801
flat angles C4'-P-C4' energy: -74.927
flat angles P-C4'-P energy: -51.320
tors. eta vs tors. theta energy: -100.335
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -984.993461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.993461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.375388 (E_RNA)
where:
Base-Base interactions energy: -684.377
where: short stacking energy: -280.616
Base-Backbone interact. energy: -1.904
local terms energy: -299.094889
where:
bonds (distance) C4'-P energy: -54.083
bonds (distance) P-C4' energy: -63.545
flat angles C4'-P-C4' energy: -68.293
flat angles P-C4'-P energy: -40.526
tors. eta vs tors. theta energy: -72.648
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -954.928724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.928724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.872806 (E_RNA)
where:
Base-Base interactions energy: -670.430
where: short stacking energy: -287.423
Base-Backbone interact. energy: -1.564
local terms energy: -283.879228
where:
bonds (distance) C4'-P energy: -59.712
bonds (distance) P-C4' energy: -52.696
flat angles C4'-P-C4' energy: -67.761
flat angles P-C4'-P energy: -36.612
tors. eta vs tors. theta energy: -67.099
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: 7, replica: 8
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -859.741468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.741468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.226538 (E_RNA)
where:
Base-Base interactions energy: -553.717
where: short stacking energy: -250.987
Base-Backbone interact. energy: -0.088
local terms energy: -307.694918
where:
bonds (distance) C4'-P energy: -70.887
bonds (distance) P-C4' energy: -65.206
flat angles C4'-P-C4' energy: -66.938
flat angles P-C4'-P energy: -39.940
tors. eta vs tors. theta energy: -64.724
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -825.556614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.556614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.303013 (E_RNA)
where:
Base-Base interactions energy: -552.924
where: short stacking energy: -254.773
Base-Backbone interact. energy: -0.857
local terms energy: -272.522468
where:
bonds (distance) C4'-P energy: -47.097
bonds (distance) P-C4' energy: -61.047
flat angles C4'-P-C4' energy: -62.763
flat angles P-C4'-P energy: -36.173
tors. eta vs tors. theta energy: -65.444
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -773.507136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.507136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.187540 (E_RNA)
where:
Base-Base interactions energy: -519.947
where: short stacking energy: -211.733
Base-Backbone interact. energy: -1.713
local terms energy: -252.527602
where:
bonds (distance) C4'-P energy: -60.918
bonds (distance) P-C4' energy: -52.440
flat angles C4'-P-C4' energy: -62.775
flat angles P-C4'-P energy: -32.720
tors. eta vs tors. theta energy: -43.674
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -771.229016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.229016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.785726 (E_RNA)
where:
Base-Base interactions energy: -525.691
where: short stacking energy: -227.190
Base-Backbone interact. energy: -1.292
local terms energy: -245.916532
where:
bonds (distance) C4'-P energy: -59.818
bonds (distance) P-C4' energy: -57.590
flat angles C4'-P-C4' energy: -57.109
flat angles P-C4'-P energy: -21.372
tors. eta vs tors. theta energy: -50.027
Dist. restrs. and SS energy: 1.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -1268.413680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.413680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.982207 (E_RNA)
where:
Base-Base interactions energy: -907.544
where: short stacking energy: -361.974
Base-Backbone interact. energy: -1.667
local terms energy: -359.771150
where:
bonds (distance) C4'-P energy: -69.418
bonds (distance) P-C4' energy: -76.281
flat angles C4'-P-C4' energy: -71.408
flat angles P-C4'-P energy: -44.555
tors. eta vs tors. theta energy: -98.108
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -1266.217342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.217342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.382345 (E_RNA)
where:
Base-Base interactions energy: -920.846
where: short stacking energy: -368.840
Base-Backbone interact. energy: -0.153
local terms energy: -345.383790
where:
bonds (distance) C4'-P energy: -64.527
bonds (distance) P-C4' energy: -51.428
flat angles C4'-P-C4' energy: -80.612
flat angles P-C4'-P energy: -50.821
tors. eta vs tors. theta energy: -97.995
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -1167.167595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.167595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.769072 (E_RNA)
where:
Base-Base interactions energy: -809.789
where: short stacking energy: -345.499
Base-Backbone interact. energy: -0.833
local terms energy: -357.146674
where:
bonds (distance) C4'-P energy: -56.259
bonds (distance) P-C4' energy: -68.222
flat angles C4'-P-C4' energy: -79.337
flat angles P-C4'-P energy: -58.041
tors. eta vs tors. theta energy: -95.288
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -1127.708843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.708843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.073627 (E_RNA)
where:
Base-Base interactions energy: -781.272
where: short stacking energy: -328.649
Base-Backbone interact. energy: -1.105
local terms energy: -345.697182
where:
bonds (distance) C4'-P energy: -62.387
bonds (distance) P-C4' energy: -62.121
flat angles C4'-P-C4' energy: -69.066
flat angles P-C4'-P energy: -57.222
tors. eta vs tors. theta energy: -94.901
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -982.293765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.293765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.583092 (E_RNA)
where:
Base-Base interactions energy: -705.195
where: short stacking energy: -302.649
Base-Backbone interact. energy: -0.327
local terms energy: -277.060958
where:
bonds (distance) C4'-P energy: -38.963
bonds (distance) P-C4' energy: -64.172
flat angles C4'-P-C4' energy: -56.413
flat angles P-C4'-P energy: -43.424
tors. eta vs tors. theta energy: -74.089
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -920.876301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.876301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.362782 (E_RNA)
where:
Base-Base interactions energy: -615.227
where: short stacking energy: -236.343
Base-Backbone interact. energy: 3.252
local terms energy: -309.387308
where:
bonds (distance) C4'-P energy: -58.803
bonds (distance) P-C4' energy: -67.355
flat angles C4'-P-C4' energy: -64.341
flat angles P-C4'-P energy: -48.750
tors. eta vs tors. theta energy: -70.138
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -842.000124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.000124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.775224 (E_RNA)
where:
Base-Base interactions energy: -566.361
where: short stacking energy: -247.224
Base-Backbone interact. energy: -0.769
local terms energy: -275.645568
where:
bonds (distance) C4'-P energy: -51.622
bonds (distance) P-C4' energy: -63.550
flat angles C4'-P-C4' energy: -60.561
flat angles P-C4'-P energy: -44.677
tors. eta vs tors. theta energy: -55.236
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -811.044680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.044680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.533991 (E_RNA)
where:
Base-Base interactions energy: -533.348
where: short stacking energy: -226.847
Base-Backbone interact. energy: 0.479
local terms energy: -278.664805
where:
bonds (distance) C4'-P energy: -53.296
bonds (distance) P-C4' energy: -52.803
flat angles C4'-P-C4' energy: -67.674
flat angles P-C4'-P energy: -52.150
tors. eta vs tors. theta energy: -52.742
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -794.749881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.749881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.376588 (E_RNA)
where:
Base-Base interactions energy: -538.651
where: short stacking energy: -233.936
Base-Backbone interact. energy: 2.824
local terms energy: -259.548667
where:
bonds (distance) C4'-P energy: -63.310
bonds (distance) P-C4' energy: -54.497
flat angles C4'-P-C4' energy: -55.342
flat angles P-C4'-P energy: -28.670
tors. eta vs tors. theta energy: -57.729
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -749.914501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.914501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.784243 (E_RNA)
where:
Base-Base interactions energy: -505.917
where: short stacking energy: -204.470
Base-Backbone interact. energy: -1.032
local terms energy: -243.835767
where:
bonds (distance) C4'-P energy: -55.964
bonds (distance) P-C4' energy: -52.069
flat angles C4'-P-C4' energy: -55.581
flat angles P-C4'-P energy: -32.538
tors. eta vs tors. theta energy: -47.683
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -1264.832337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.832337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.965228 (E_RNA)
where:
Base-Base interactions energy: -897.418
where: short stacking energy: -371.593
Base-Backbone interact. energy: -2.132
local terms energy: -365.415346
where:
bonds (distance) C4'-P energy: -63.472
bonds (distance) P-C4' energy: -67.926
flat angles C4'-P-C4' energy: -78.631
flat angles P-C4'-P energy: -53.236
tors. eta vs tors. theta energy: -102.152
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -1272.232362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.232362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.981223 (E_RNA)
where:
Base-Base interactions energy: -917.818
where: short stacking energy: -379.750
Base-Backbone interact. energy: -1.673
local terms energy: -353.489966
where:
bonds (distance) C4'-P energy: -55.322
bonds (distance) P-C4' energy: -55.321
flat angles C4'-P-C4' energy: -78.774
flat angles P-C4'-P energy: -58.009
tors. eta vs tors. theta energy: -106.063
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -1173.826368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.826368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.120173 (E_RNA)
where:
Base-Base interactions energy: -825.184
where: short stacking energy: -342.752
Base-Backbone interact. energy: -2.301
local terms energy: -346.635246
where:
bonds (distance) C4'-P energy: -59.364
bonds (distance) P-C4' energy: -67.854
flat angles C4'-P-C4' energy: -77.598
flat angles P-C4'-P energy: -50.728
tors. eta vs tors. theta energy: -91.090
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -1154.847326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.847326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.115073 (E_RNA)
where:
Base-Base interactions energy: -808.185
where: short stacking energy: -327.998
Base-Backbone interact. energy: -0.917
local terms energy: -346.012955
where:
bonds (distance) C4'-P energy: -68.371
bonds (distance) P-C4' energy: -64.153
flat angles C4'-P-C4' energy: -75.653
flat angles P-C4'-P energy: -43.207
tors. eta vs tors. theta energy: -94.629
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -998.588914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.588914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.899070 (E_RNA)
where:
Base-Base interactions energy: -696.968
where: short stacking energy: -308.668
Base-Backbone interact. energy: 1.594
local terms energy: -304.813088
where:
bonds (distance) C4'-P energy: -60.038
bonds (distance) P-C4' energy: -61.163
flat angles C4'-P-C4' energy: -59.876
flat angles P-C4'-P energy: -40.076
tors. eta vs tors. theta energy: -83.660
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -913.960790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.960790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.495481 (E_RNA)
where:
Base-Base interactions energy: -623.250
where: short stacking energy: -261.738
Base-Backbone interact. energy: -0.054
local terms energy: -291.192143
where:
bonds (distance) C4'-P energy: -58.329
bonds (distance) P-C4' energy: -55.680
flat angles C4'-P-C4' energy: -65.815
flat angles P-C4'-P energy: -49.800
tors. eta vs tors. theta energy: -61.569
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -819.855843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.855843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.199725 (E_RNA)
where:
Base-Base interactions energy: -552.401
where: short stacking energy: -247.508
Base-Backbone interact. energy: -0.857
local terms energy: -266.941672
where:
bonds (distance) C4'-P energy: -56.110
bonds (distance) P-C4' energy: -59.411
flat angles C4'-P-C4' energy: -59.091
flat angles P-C4'-P energy: -36.453
tors. eta vs tors. theta energy: -55.876
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -809.451097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.451097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.064249 (E_RNA)
where:
Base-Base interactions energy: -549.687
where: short stacking energy: -237.535
Base-Backbone interact. energy: -0.303
local terms energy: -260.105563
where:
bonds (distance) C4'-P energy: -55.539
bonds (distance) P-C4' energy: -55.016
flat angles C4'-P-C4' energy: -47.647
flat angles P-C4'-P energy: -46.885
tors. eta vs tors. theta energy: -55.018
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -794.843597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.843597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.071635 (E_RNA)
where:
Base-Base interactions energy: -540.050
where: short stacking energy: -233.362
Base-Backbone interact. energy: 0.229
local terms energy: -256.251011
where:
bonds (distance) C4'-P energy: -51.705
bonds (distance) P-C4' energy: -47.971
flat angles C4'-P-C4' energy: -60.745
flat angles P-C4'-P energy: -38.337
tors. eta vs tors. theta energy: -57.494
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: 10, replica: 7
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -727.119018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.119018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.306503 (E_RNA)
where:
Base-Base interactions energy: -501.137
where: short stacking energy: -208.170
Base-Backbone interact. energy: 1.358
local terms energy: -228.527607
where:
bonds (distance) C4'-P energy: -38.045
bonds (distance) P-C4' energy: -54.346
flat angles C4'-P-C4' energy: -59.115
flat angles P-C4'-P energy: -29.698
tors. eta vs tors. theta energy: -47.324
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -1306.571141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.571141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.813538 (E_RNA)
where:
Base-Base interactions energy: -934.448
where: short stacking energy: -370.674
Base-Backbone interact. energy: -0.951
local terms energy: -371.414685
where:
bonds (distance) C4'-P energy: -63.865
bonds (distance) P-C4' energy: -71.490
flat angles C4'-P-C4' energy: -77.499
flat angles P-C4'-P energy: -55.544
tors. eta vs tors. theta energy: -103.017
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -1268.066604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.066604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.367233 (E_RNA)
where:
Base-Base interactions energy: -909.792
where: short stacking energy: -363.808
Base-Backbone interact. energy: -1.226
local terms energy: -357.349120
where:
bonds (distance) C4'-P energy: -67.338
bonds (distance) P-C4' energy: -69.891
flat angles C4'-P-C4' energy: -76.517
flat angles P-C4'-P energy: -49.986
tors. eta vs tors. theta energy: -93.616
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -1178.473474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.473474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.239231 (E_RNA)
where:
Base-Base interactions energy: -850.089
where: short stacking energy: -357.453
Base-Backbone interact. energy: -0.681
local terms energy: -328.468759
where:
bonds (distance) C4'-P energy: -51.349
bonds (distance) P-C4' energy: -63.979
flat angles C4'-P-C4' energy: -71.297
flat angles P-C4'-P energy: -46.989
tors. eta vs tors. theta energy: -94.854
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -1125.941949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.941949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.854558 (E_RNA)
where:
Base-Base interactions energy: -795.740
where: short stacking energy: -322.447
Base-Backbone interact. energy: 1.806
local terms energy: -332.920475
where:
bonds (distance) C4'-P energy: -58.279
bonds (distance) P-C4' energy: -60.948
flat angles C4'-P-C4' energy: -74.002
flat angles P-C4'-P energy: -44.063
tors. eta vs tors. theta energy: -95.628
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -999.393467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.393467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.932798 (E_RNA)
where:
Base-Base interactions energy: -683.350
where: short stacking energy: -293.600
Base-Backbone interact. energy: -1.108
local terms energy: -315.753488
where:
bonds (distance) C4'-P energy: -61.917
bonds (distance) P-C4' energy: -57.459
flat angles C4'-P-C4' energy: -59.990
flat angles P-C4'-P energy: -51.230
tors. eta vs tors. theta energy: -85.157
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -922.588281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.588281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.144215 (E_RNA)
where:
Base-Base interactions energy: -660.179
where: short stacking energy: -277.944
Base-Backbone interact. energy: 0.975
local terms energy: -263.940146
where:
bonds (distance) C4'-P energy: -38.847
bonds (distance) P-C4' energy: -57.266
flat angles C4'-P-C4' energy: -64.406
flat angles P-C4'-P energy: -37.142
tors. eta vs tors. theta energy: -66.279
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -852.884654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.884654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.410941 (E_RNA)
where:
Base-Base interactions energy: -580.616
where: short stacking energy: -258.934
Base-Backbone interact. energy: -0.917
local terms energy: -272.877621
where:
bonds (distance) C4'-P energy: -49.498
bonds (distance) P-C4' energy: -54.846
flat angles C4'-P-C4' energy: -71.356
flat angles P-C4'-P energy: -33.516
tors. eta vs tors. theta energy: -63.662
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: 8, replica: 1
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -818.085275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.085275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.668851 (E_RNA)
where:
Base-Base interactions energy: -548.857
where: short stacking energy: -243.958
Base-Backbone interact. energy: 2.741
local terms energy: -273.552541
where:
bonds (distance) C4'-P energy: -50.207
bonds (distance) P-C4' energy: -67.832
flat angles C4'-P-C4' energy: -58.127
flat angles P-C4'-P energy: -39.646
tors. eta vs tors. theta energy: -57.740
Dist. restrs. and SS energy: 1.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -772.903087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.903087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.453401 (E_RNA)
where:
Base-Base interactions energy: -535.455
where: short stacking energy: -225.069
Base-Backbone interact. energy: 1.837
local terms energy: -241.841048
where:
bonds (distance) C4'-P energy: -46.732
bonds (distance) P-C4' energy: -50.507
flat angles C4'-P-C4' energy: -54.539
flat angles P-C4'-P energy: -38.938
tors. eta vs tors. theta energy: -51.124
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -783.366941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.366941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.803390 (E_RNA)
where:
Base-Base interactions energy: -535.381
where: short stacking energy: -224.878
Base-Backbone interact. energy: 0.256
local terms energy: -248.678743
where:
bonds (distance) C4'-P energy: -43.551
bonds (distance) P-C4' energy: -43.643
flat angles C4'-P-C4' energy: -63.152
flat angles P-C4'-P energy: -41.833
tors. eta vs tors. theta energy: -56.500
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -1284.335066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.335066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.619036 (E_RNA)
where:
Base-Base interactions energy: -938.349
where: short stacking energy: -369.137
Base-Backbone interact. energy: -2.458
local terms energy: -343.812046
where:
bonds (distance) C4'-P energy: -64.407
bonds (distance) P-C4' energy: -55.298
flat angles C4'-P-C4' energy: -75.826
flat angles P-C4'-P energy: -54.344
tors. eta vs tors. theta energy: -93.936
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -1249.514192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.514192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.057325 (E_RNA)
where:
Base-Base interactions energy: -892.397
where: short stacking energy: -351.773
Base-Backbone interact. energy: 1.359
local terms energy: -360.660258
where:
bonds (distance) C4'-P energy: -63.776
bonds (distance) P-C4' energy: -66.544
flat angles C4'-P-C4' energy: -78.087
flat angles P-C4'-P energy: -59.001
tors. eta vs tors. theta energy: -93.252
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -1160.158218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.158218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.782510 (E_RNA)
where:
Base-Base interactions energy: -803.420
where: short stacking energy: -334.427
Base-Backbone interact. energy: -0.137
local terms energy: -357.226327
where:
bonds (distance) C4'-P energy: -69.640
bonds (distance) P-C4' energy: -67.003
flat angles C4'-P-C4' energy: -74.431
flat angles P-C4'-P energy: -52.131
tors. eta vs tors. theta energy: -94.022
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: 3
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -1167.956698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.956698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.811692 (E_RNA)
where:
Base-Base interactions energy: -816.266
where: short stacking energy: -342.256
Base-Backbone interact. energy: 1.010
local terms energy: -353.555677
where:
bonds (distance) C4'-P energy: -60.251
bonds (distance) P-C4' energy: -62.878
flat angles C4'-P-C4' energy: -74.142
flat angles P-C4'-P energy: -52.294
tors. eta vs tors. theta energy: -103.992
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -994.500997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.500997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.844863 (E_RNA)
where:
Base-Base interactions energy: -673.275
where: short stacking energy: -298.028
Base-Backbone interact. energy: -1.816
local terms energy: -319.803030
where:
bonds (distance) C4'-P energy: -52.757
bonds (distance) P-C4' energy: -64.135
flat angles C4'-P-C4' energy: -70.976
flat angles P-C4'-P energy: -46.369
tors. eta vs tors. theta energy: -85.565
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -940.202940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.202940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.252538 (E_RNA)
where:
Base-Base interactions energy: -634.963
where: short stacking energy: -286.038
Base-Backbone interact. energy: 0.530
local terms energy: -306.820470
where:
bonds (distance) C4'-P energy: -61.114
bonds (distance) P-C4' energy: -51.486
flat angles C4'-P-C4' energy: -71.052
flat angles P-C4'-P energy: -43.978
tors. eta vs tors. theta energy: -79.191
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: 7, replica: 8
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -842.328534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.328534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.446170 (E_RNA)
where:
Base-Base interactions energy: -558.158
where: short stacking energy: -257.260
Base-Backbone interact. energy: -0.301
local terms energy: -284.986946
where:
bonds (distance) C4'-P energy: -52.509
bonds (distance) P-C4' energy: -50.232
flat angles C4'-P-C4' energy: -69.912
flat angles P-C4'-P energy: -36.798
tors. eta vs tors. theta energy: -75.535
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -817.453710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.453710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.702360 (E_RNA)
where:
Base-Base interactions energy: -539.415
where: short stacking energy: -234.177
Base-Backbone interact. energy: -0.828
local terms energy: -277.459696
where:
bonds (distance) C4'-P energy: -58.543
bonds (distance) P-C4' energy: -64.837
flat angles C4'-P-C4' energy: -60.626
flat angles P-C4'-P energy: -33.830
tors. eta vs tors. theta energy: -59.624
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -790.860873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.860873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.626719 (E_RNA)
where:
Base-Base interactions energy: -548.723
where: short stacking energy: -214.135
Base-Backbone interact. energy: -1.554
local terms energy: -242.471204
where:
bonds (distance) C4'-P energy: -50.796
bonds (distance) P-C4' energy: -68.419
flat angles C4'-P-C4' energy: -48.714
flat angles P-C4'-P energy: -36.776
tors. eta vs tors. theta energy: -37.767
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -758.680011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.680011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.929649 (E_RNA)
where:
Base-Base interactions energy: -520.730
where: short stacking energy: -223.427
Base-Backbone interact. energy: -1.151
local terms energy: -237.048641
where:
bonds (distance) C4'-P energy: -56.625
bonds (distance) P-C4' energy: -54.622
flat angles C4'-P-C4' energy: -58.122
flat angles P-C4'-P energy: -27.678
tors. eta vs tors. theta energy: -40.002
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -1307.195504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.195504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.481979 (E_RNA)
where:
Base-Base interactions energy: -943.215
where: short stacking energy: -371.135
Base-Backbone interact. energy: -0.882
local terms energy: -363.384227
where:
bonds (distance) C4'-P energy: -72.073
bonds (distance) P-C4' energy: -65.973
flat angles C4'-P-C4' energy: -82.620
flat angles P-C4'-P energy: -43.576
tors. eta vs tors. theta energy: -99.141
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -1238.952556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.952556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.240325 (E_RNA)
where:
Base-Base interactions energy: -898.700
where: short stacking energy: -361.566
Base-Backbone interact. energy: -1.140
local terms energy: -339.555169
where:
bonds (distance) C4'-P energy: -57.126
bonds (distance) P-C4' energy: -68.507
flat angles C4'-P-C4' energy: -67.473
flat angles P-C4'-P energy: -49.059
tors. eta vs tors. theta energy: -97.391
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -1161.617570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.617570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.623497 (E_RNA)
where:
Base-Base interactions energy: -810.469
where: short stacking energy: -317.287
Base-Backbone interact. energy: -1.295
local terms energy: -350.859541
where:
bonds (distance) C4'-P energy: -67.054
bonds (distance) P-C4' energy: -66.254
flat angles C4'-P-C4' energy: -74.767
flat angles P-C4'-P energy: -49.620
tors. eta vs tors. theta energy: -93.164
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -1130.584172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.584172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.196239 (E_RNA)
where:
Base-Base interactions energy: -785.409
where: short stacking energy: -342.363
Base-Backbone interact. energy: 0.983
local terms energy: -346.770076
where:
bonds (distance) C4'-P energy: -58.162
bonds (distance) P-C4' energy: -75.466
flat angles C4'-P-C4' energy: -73.565
flat angles P-C4'-P energy: -44.540
tors. eta vs tors. theta energy: -95.037
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -1031.329032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.329032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.832950 (E_RNA)
where:
Base-Base interactions energy: -699.690
where: short stacking energy: -315.370
Base-Backbone interact. energy: -0.074
local terms energy: -332.068406
where:
bonds (distance) C4'-P energy: -59.284
bonds (distance) P-C4' energy: -66.650
flat angles C4'-P-C4' energy: -73.011
flat angles P-C4'-P energy: -46.405
tors. eta vs tors. theta energy: -86.717
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -911.918292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.918292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.806396 (E_RNA)
where:
Base-Base interactions energy: -619.092
where: short stacking energy: -266.457
Base-Backbone interact. energy: -1.337
local terms energy: -292.377767
where:
bonds (distance) C4'-P energy: -62.306
bonds (distance) P-C4' energy: -54.232
flat angles C4'-P-C4' energy: -66.504
flat angles P-C4'-P energy: -40.325
tors. eta vs tors. theta energy: -69.011
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -838.791905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.791905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.592441 (E_RNA)
where:
Base-Base interactions energy: -539.945
where: short stacking energy: -241.376
Base-Backbone interact. energy: 0.587
local terms energy: -300.234346
where:
bonds (distance) C4'-P energy: -61.903
bonds (distance) P-C4' energy: -65.768
flat angles C4'-P-C4' energy: -67.694
flat angles P-C4'-P energy: -36.848
tors. eta vs tors. theta energy: -68.022
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -833.642247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.642247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.190204 (E_RNA)
where:
Base-Base interactions energy: -572.054
where: short stacking energy: -243.126
Base-Backbone interact. energy: 2.218
local terms energy: -264.354637
where:
bonds (distance) C4'-P energy: -43.277
bonds (distance) P-C4' energy: -70.619
flat angles C4'-P-C4' energy: -66.982
flat angles P-C4'-P energy: -37.140
tors. eta vs tors. theta energy: -46.336
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -779.219897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.219897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.489854 (E_RNA)
where:
Base-Base interactions energy: -532.186
where: short stacking energy: -226.135
Base-Backbone interact. energy: -0.419
local terms energy: -247.109334
where:
bonds (distance) C4'-P energy: -36.744
bonds (distance) P-C4' energy: -62.983
flat angles C4'-P-C4' energy: -60.896
flat angles P-C4'-P energy: -31.083
tors. eta vs tors. theta energy: -55.404
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -768.856671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.856671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.157200 (E_RNA)
where:
Base-Base interactions energy: -524.583
where: short stacking energy: -215.019
Base-Backbone interact. energy: 1.289
local terms energy: -245.862983
where:
bonds (distance) C4'-P energy: -55.573
bonds (distance) P-C4' energy: -58.839
flat angles C4'-P-C4' energy: -55.539
flat angles P-C4'-P energy: -21.723
tors. eta vs tors. theta energy: -54.189
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -1307.111588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.111588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.978079 (E_RNA)
where:
Base-Base interactions energy: -942.929
where: short stacking energy: -387.111
Base-Backbone interact. energy: -1.480
local terms energy: -363.569188
where:
bonds (distance) C4'-P energy: -59.243
bonds (distance) P-C4' energy: -64.628
flat angles C4'-P-C4' energy: -80.342
flat angles P-C4'-P energy: -53.539
tors. eta vs tors. theta energy: -105.817
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -1236.180442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.180442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.515671 (E_RNA)
where:
Base-Base interactions energy: -887.366
where: short stacking energy: -364.004
Base-Backbone interact. energy: 2.676
local terms energy: -351.826457
where:
bonds (distance) C4'-P energy: -64.321
bonds (distance) P-C4' energy: -62.423
flat angles C4'-P-C4' energy: -75.244
flat angles P-C4'-P energy: -48.807
tors. eta vs tors. theta energy: -101.031
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -1189.211671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.211671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.449916 (E_RNA)
where:
Base-Base interactions energy: -846.547
where: short stacking energy: -346.983
Base-Backbone interact. energy: -2.039
local terms energy: -340.863562
where:
bonds (distance) C4'-P energy: -64.554
bonds (distance) P-C4' energy: -66.104
flat angles C4'-P-C4' energy: -70.558
flat angles P-C4'-P energy: -44.402
tors. eta vs tors. theta energy: -95.246
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -1163.053253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.053253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.505513 (E_RNA)
where:
Base-Base interactions energy: -832.221
where: short stacking energy: -320.616
Base-Backbone interact. energy: -1.634
local terms energy: -329.649934
where:
bonds (distance) C4'-P energy: -48.014
bonds (distance) P-C4' energy: -57.714
flat angles C4'-P-C4' energy: -76.426
flat angles P-C4'-P energy: -55.421
tors. eta vs tors. theta energy: -92.075
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -1018.477121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.477121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.007137 (E_RNA)
where:
Base-Base interactions energy: -709.010
where: short stacking energy: -303.509
Base-Backbone interact. energy: -1.661
local terms energy: -308.336659
where:
bonds (distance) C4'-P energy: -51.068
bonds (distance) P-C4' energy: -66.099
flat angles C4'-P-C4' energy: -60.862
flat angles P-C4'-P energy: -50.746
tors. eta vs tors. theta energy: -79.562
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -949.575341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.575341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.360012 (E_RNA)
where:
Base-Base interactions energy: -645.263
where: short stacking energy: -292.823
Base-Backbone interact. energy: -1.416
local terms energy: -303.680381
where:
bonds (distance) C4'-P energy: -56.669
bonds (distance) P-C4' energy: -59.713
flat angles C4'-P-C4' energy: -69.759
flat angles P-C4'-P energy: -41.107
tors. eta vs tors. theta energy: -76.433
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -835.818098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.818098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.221839 (E_RNA)
where:
Base-Base interactions energy: -554.141
where: short stacking energy: -250.437
Base-Backbone interact. energy: 1.646
local terms energy: -283.727057
where:
bonds (distance) C4'-P energy: -59.841
bonds (distance) P-C4' energy: -65.337
flat angles C4'-P-C4' energy: -60.911
flat angles P-C4'-P energy: -34.470
tors. eta vs tors. theta energy: -63.168
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -812.804665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.804665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.836798 (E_RNA)
where:
Base-Base interactions energy: -538.301
where: short stacking energy: -244.975
Base-Backbone interact. energy: 0.460
local terms energy: -275.996194
where:
bonds (distance) C4'-P energy: -66.431
bonds (distance) P-C4' energy: -59.118
flat angles C4'-P-C4' energy: -57.224
flat angles P-C4'-P energy: -27.039
tors. eta vs tors. theta energy: -66.185
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: 9, replica: 6
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -794.322526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.322526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.436824 (E_RNA)
where:
Base-Base interactions energy: -540.810
where: short stacking energy: -229.472
Base-Backbone interact. energy: 3.066
local terms energy: -257.182279
where:
bonds (distance) C4'-P energy: -48.151
bonds (distance) P-C4' energy: -60.664
flat angles C4'-P-C4' energy: -51.572
flat angles P-C4'-P energy: -37.016
tors. eta vs tors. theta energy: -59.780
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -777.325425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.325425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.444524 (E_RNA)
where:
Base-Base interactions energy: -520.662
where: short stacking energy: -227.493
Base-Backbone interact. energy: -1.194
local terms energy: -257.589364
where:
bonds (distance) C4'-P energy: -51.398
bonds (distance) P-C4' energy: -60.095
flat angles C4'-P-C4' energy: -57.523
flat angles P-C4'-P energy: -40.729
tors. eta vs tors. theta energy: -47.844
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: 1, replica: 10
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -1300.572114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.572114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.705507 (E_RNA)
where:
Base-Base interactions energy: -928.690
where: short stacking energy: -378.916
Base-Backbone interact. energy: -2.052
local terms energy: -370.963363
where:
bonds (distance) C4'-P energy: -65.882
bonds (distance) P-C4' energy: -65.267
flat angles C4'-P-C4' energy: -77.687
flat angles P-C4'-P energy: -55.928
tors. eta vs tors. theta energy: -106.199
Dist. restrs. and SS energy: 1.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -1240.574879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.574879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.880964 (E_RNA)
where:
Base-Base interactions energy: -885.371
where: short stacking energy: -343.610
Base-Backbone interact. energy: -1.217
local terms energy: -355.522237
where:
bonds (distance) C4'-P energy: -62.441
bonds (distance) P-C4' energy: -63.812
flat angles C4'-P-C4' energy: -74.286
flat angles P-C4'-P energy: -57.871
tors. eta vs tors. theta energy: -97.113
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -1192.213623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.213623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.458177 (E_RNA)
where:
Base-Base interactions energy: -839.777
where: short stacking energy: -352.991
Base-Backbone interact. energy: -3.525
local terms energy: -349.156512
where:
bonds (distance) C4'-P energy: -66.624
bonds (distance) P-C4' energy: -64.238
flat angles C4'-P-C4' energy: -71.606
flat angles P-C4'-P energy: -45.705
tors. eta vs tors. theta energy: -100.983
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -1122.394729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.394729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.095816 (E_RNA)
where:
Base-Base interactions energy: -796.333
where: short stacking energy: -324.257
Base-Backbone interact. energy: -2.238
local terms energy: -324.524619
where:
bonds (distance) C4'-P energy: -69.244
bonds (distance) P-C4' energy: -41.108
flat angles C4'-P-C4' energy: -77.198
flat angles P-C4'-P energy: -51.622
tors. eta vs tors. theta energy: -85.353
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -1021.611610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.611610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.723769 (E_RNA)
where:
Base-Base interactions energy: -683.107
where: short stacking energy: -293.920
Base-Backbone interact. energy: -1.951
local terms energy: -336.665732
where:
bonds (distance) C4'-P energy: -72.397
bonds (distance) P-C4' energy: -71.312
flat angles C4'-P-C4' energy: -70.637
flat angles P-C4'-P energy: -42.026
tors. eta vs tors. theta energy: -80.293
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -931.919189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.919189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.546543 (E_RNA)
where:
Base-Base interactions energy: -649.049
where: short stacking energy: -282.478
Base-Backbone interact. energy: -1.565
local terms energy: -281.932360
where:
bonds (distance) C4'-P energy: -50.389
bonds (distance) P-C4' energy: -61.669
flat angles C4'-P-C4' energy: -62.348
flat angles P-C4'-P energy: -46.854
tors. eta vs tors. theta energy: -60.673
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -843.536117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.536117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.879534 (E_RNA)
where:
Base-Base interactions energy: -564.305
where: short stacking energy: -244.133
Base-Backbone interact. energy: -0.319
local terms energy: -279.256131
where:
bonds (distance) C4'-P energy: -52.081
bonds (distance) P-C4' energy: -64.545
flat angles C4'-P-C4' energy: -65.725
flat angles P-C4'-P energy: -40.867
tors. eta vs tors. theta energy: -56.039
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -810.651670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.651670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.424344 (E_RNA)
where:
Base-Base interactions energy: -532.065
where: short stacking energy: -243.795
Base-Backbone interact. energy: -0.708
local terms energy: -278.651423
where:
bonds (distance) C4'-P energy: -51.029
bonds (distance) P-C4' energy: -63.466
flat angles C4'-P-C4' energy: -70.708
flat angles P-C4'-P energy: -43.273
tors. eta vs tors. theta energy: -50.176
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -785.003386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.003386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.991438 (E_RNA)
where:
Base-Base interactions energy: -540.676
where: short stacking energy: -235.688
Base-Backbone interact. energy: -1.108
local terms energy: -244.261348
where:
bonds (distance) C4'-P energy: -48.422
bonds (distance) P-C4' energy: -46.333
flat angles C4'-P-C4' energy: -60.119
flat angles P-C4'-P energy: -30.791
tors. eta vs tors. theta energy: -58.598
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -780.584763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.584763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.991498 (E_RNA)
where:
Base-Base interactions energy: -518.017
where: short stacking energy: -219.732
Base-Backbone interact. energy: -0.353
local terms energy: -262.621274
where:
bonds (distance) C4'-P energy: -46.179
bonds (distance) P-C4' energy: -61.344
flat angles C4'-P-C4' energy: -72.493
flat angles P-C4'-P energy: -35.595
tors. eta vs tors. theta energy: -47.011
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -1287.692717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.692717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.919492 (E_RNA)
where:
Base-Base interactions energy: -914.973
where: short stacking energy: -380.968
Base-Backbone interact. energy: -1.350
local terms energy: -371.596132
where:
bonds (distance) C4'-P energy: -66.408
bonds (distance) P-C4' energy: -71.975
flat angles C4'-P-C4' energy: -81.285
flat angles P-C4'-P energy: -52.447
tors. eta vs tors. theta energy: -99.482
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -1240.659425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.659425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.386208 (E_RNA)
where:
Base-Base interactions energy: -907.149
where: short stacking energy: -355.304
Base-Backbone interact. energy: -2.814
local terms energy: -332.017399
where:
bonds (distance) C4'-P energy: -55.776
bonds (distance) P-C4' energy: -59.538
flat angles C4'-P-C4' energy: -69.689
flat angles P-C4'-P energy: -52.664
tors. eta vs tors. theta energy: -94.350
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -1156.509366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.509366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.956869 (E_RNA)
where:
Base-Base interactions energy: -802.210
where: short stacking energy: -312.603
Base-Backbone interact. energy: -0.559
local terms energy: -354.187806
where:
bonds (distance) C4'-P energy: -69.585
bonds (distance) P-C4' energy: -66.983
flat angles C4'-P-C4' energy: -73.783
flat angles P-C4'-P energy: -53.361
tors. eta vs tors. theta energy: -90.476
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -1153.696918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.696918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.061190 (E_RNA)
where:
Base-Base interactions energy: -813.311
where: short stacking energy: -343.648
Base-Backbone interact. energy: -1.736
local terms energy: -339.013984
where:
bonds (distance) C4'-P energy: -50.302
bonds (distance) P-C4' energy: -68.072
flat angles C4'-P-C4' energy: -72.680
flat angles P-C4'-P energy: -50.639
tors. eta vs tors. theta energy: -97.322
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -1000.616653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.616653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.192493 (E_RNA)
where:
Base-Base interactions energy: -698.013
where: short stacking energy: -297.560
Base-Backbone interact. energy: 1.194
local terms energy: -306.372880
where:
bonds (distance) C4'-P energy: -59.388
bonds (distance) P-C4' energy: -61.250
flat angles C4'-P-C4' energy: -67.208
flat angles P-C4'-P energy: -42.133
tors. eta vs tors. theta energy: -76.393
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: 5
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -947.671222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.671222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.424769 (E_RNA)
where:
Base-Base interactions energy: -651.510
where: short stacking energy: -290.798
Base-Backbone interact. energy: -0.685
local terms energy: -296.229305
where:
bonds (distance) C4'-P energy: -56.844
bonds (distance) P-C4' energy: -67.390
flat angles C4'-P-C4' energy: -65.096
flat angles P-C4'-P energy: -36.157
tors. eta vs tors. theta energy: -70.743
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -839.288273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.288273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.961883 (E_RNA)
where:
Base-Base interactions energy: -545.027
where: short stacking energy: -242.421
Base-Backbone interact. energy: -1.254
local terms energy: -294.405136
where:
bonds (distance) C4'-P energy: -65.521
bonds (distance) P-C4' energy: -64.126
flat angles C4'-P-C4' energy: -59.032
flat angles P-C4'-P energy: -52.495
tors. eta vs tors. theta energy: -53.231
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -811.830426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.830426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.791729 (E_RNA)
where:
Base-Base interactions energy: -537.757
where: short stacking energy: -231.046
Base-Backbone interact. energy: 1.614
local terms energy: -276.649125
where:
bonds (distance) C4'-P energy: -59.958
bonds (distance) P-C4' energy: -49.349
flat angles C4'-P-C4' energy: -63.548
flat angles P-C4'-P energy: -45.649
tors. eta vs tors. theta energy: -58.145
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -771.004773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.004773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.728959 (E_RNA)
where:
Base-Base interactions energy: -513.834
where: short stacking energy: -217.156
Base-Backbone interact. energy: 2.060
local terms energy: -261.488689
where:
bonds (distance) C4'-P energy: -53.503
bonds (distance) P-C4' energy: -59.784
flat angles C4'-P-C4' energy: -53.074
flat angles P-C4'-P energy: -42.255
tors. eta vs tors. theta energy: -52.872
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -786.888707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.888707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.312363 (E_RNA)
where:
Base-Base interactions energy: -539.572
where: short stacking energy: -223.499
Base-Backbone interact. energy: -1.463
local terms energy: -246.277800
where:
bonds (distance) C4'-P energy: -54.118
bonds (distance) P-C4' energy: -46.607
flat angles C4'-P-C4' energy: -54.643
flat angles P-C4'-P energy: -40.681
tors. eta vs tors. theta energy: -50.229
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -1295.054244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.054244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.748080 (E_RNA)
where:
Base-Base interactions energy: -924.532
where: short stacking energy: -368.493
Base-Backbone interact. energy: -0.036
local terms energy: -371.179725
where:
bonds (distance) C4'-P energy: -63.958
bonds (distance) P-C4' energy: -67.697
flat angles C4'-P-C4' energy: -80.927
flat angles P-C4'-P energy: -53.821
tors. eta vs tors. theta energy: -104.776
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -1237.285397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.285397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.589310 (E_RNA)
where:
Base-Base interactions energy: -906.421
where: short stacking energy: -359.210
Base-Backbone interact. energy: -1.195
local terms energy: -333.419000
where:
bonds (distance) C4'-P energy: -58.635
bonds (distance) P-C4' energy: -62.166
flat angles C4'-P-C4' energy: -71.796
flat angles P-C4'-P energy: -39.055
tors. eta vs tors. theta energy: -101.767
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.446 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -1149.894936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.894936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.197411 (E_RNA)
where:
Base-Base interactions energy: -802.893
where: short stacking energy: -331.288
Base-Backbone interact. energy: 3.792
local terms energy: -351.096450
where:
bonds (distance) C4'-P energy: -64.179
bonds (distance) P-C4' energy: -66.184
flat angles C4'-P-C4' energy: -72.656
flat angles P-C4'-P energy: -56.717
tors. eta vs tors. theta energy: -91.361
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -1162.131827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.131827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.792922 (E_RNA)
where:
Base-Base interactions energy: -837.675
where: short stacking energy: -340.729
Base-Backbone interact. energy: -1.900
local terms energy: -323.217587
where:
bonds (distance) C4'-P energy: -45.747
bonds (distance) P-C4' energy: -65.447
flat angles C4'-P-C4' energy: -71.105
flat angles P-C4'-P energy: -47.071
tors. eta vs tors. theta energy: -93.848
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -1000.908039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.908039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.113828 (E_RNA)
where:
Base-Base interactions energy: -673.470
where: short stacking energy: -294.967
Base-Backbone interact. energy: -0.885
local terms energy: -328.758933
where:
bonds (distance) C4'-P energy: -70.628
bonds (distance) P-C4' energy: -69.034
flat angles C4'-P-C4' energy: -70.205
flat angles P-C4'-P energy: -40.322
tors. eta vs tors. theta energy: -78.569
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: 6, replica: 5
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -967.336362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.336362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.841829 (E_RNA)
where:
Base-Base interactions energy: -661.904
where: short stacking energy: -300.568
Base-Backbone interact. energy: -1.191
local terms energy: -304.747018
where:
bonds (distance) C4'-P energy: -56.578
bonds (distance) P-C4' energy: -67.427
flat angles C4'-P-C4' energy: -71.361
flat angles P-C4'-P energy: -35.211
tors. eta vs tors. theta energy: -74.169
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -844.620024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.620024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.928446 (E_RNA)
where:
Base-Base interactions energy: -548.944
where: short stacking energy: -243.363
Base-Backbone interact. energy: -2.461
local terms energy: -293.524251
where:
bonds (distance) C4'-P energy: -69.694
bonds (distance) P-C4' energy: -65.158
flat angles C4'-P-C4' energy: -58.367
flat angles P-C4'-P energy: -43.535
tors. eta vs tors. theta energy: -56.771
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -821.008598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.008598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.417605 (E_RNA)
where:
Base-Base interactions energy: -543.494
where: short stacking energy: -244.633
Base-Backbone interact. energy: 0.327
local terms energy: -278.250448
where:
bonds (distance) C4'-P energy: -49.304
bonds (distance) P-C4' energy: -52.439
flat angles C4'-P-C4' energy: -65.725
flat angles P-C4'-P energy: -46.696
tors. eta vs tors. theta energy: -64.087
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -804.538301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.538301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.649297 (E_RNA)
where:
Base-Base interactions energy: -513.813
where: short stacking energy: -227.730
Base-Backbone interact. energy: -1.266
local terms energy: -290.569629
where:
bonds (distance) C4'-P energy: -61.858
bonds (distance) P-C4' energy: -70.285
flat angles C4'-P-C4' energy: -60.646
flat angles P-C4'-P energy: -43.311
tors. eta vs tors. theta energy: -54.470
Dist. restrs. and SS energy: 1.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -749.425707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.425707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.310277 (E_RNA)
where:
Base-Base interactions energy: -505.152
where: short stacking energy: -204.970
Base-Backbone interact. energy: -0.784
local terms energy: -244.374339
where:
bonds (distance) C4'-P energy: -45.249
bonds (distance) P-C4' energy: -53.904
flat angles C4'-P-C4' energy: -57.614
flat angles P-C4'-P energy: -32.650
tors. eta vs tors. theta energy: -54.957
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -1309.038858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.038858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.259075 (E_RNA)
where:
Base-Base interactions energy: -936.175
where: short stacking energy: -378.966
Base-Backbone interact. energy: -0.960
local terms energy: -372.124589
where:
bonds (distance) C4'-P energy: -61.434
bonds (distance) P-C4' energy: -71.660
flat angles C4'-P-C4' energy: -78.768
flat angles P-C4'-P energy: -56.593
tors. eta vs tors. theta energy: -103.669
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -1238.322495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.322495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.444027 (E_RNA)
where:
Base-Base interactions energy: -887.099
where: short stacking energy: -350.679
Base-Backbone interact. energy: -1.766
local terms energy: -349.578895
where:
bonds (distance) C4'-P energy: -63.777
bonds (distance) P-C4' energy: -64.744
flat angles C4'-P-C4' energy: -70.621
flat angles P-C4'-P energy: -52.192
tors. eta vs tors. theta energy: -98.245
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -1164.183587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.183587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.812544 (E_RNA)
where:
Base-Base interactions energy: -829.776
where: short stacking energy: -345.527
Base-Backbone interact. energy: 0.929
local terms energy: -335.965583
where:
bonds (distance) C4'-P energy: -55.164
bonds (distance) P-C4' energy: -67.932
flat angles C4'-P-C4' energy: -73.357
flat angles P-C4'-P energy: -43.257
tors. eta vs tors. theta energy: -96.256
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -1149.731562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.731562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.918585 (E_RNA)
where:
Base-Base interactions energy: -821.988
where: short stacking energy: -331.585
Base-Backbone interact. energy: -2.870
local terms energy: -325.060236
where:
bonds (distance) C4'-P energy: -58.921
bonds (distance) P-C4' energy: -58.664
flat angles C4'-P-C4' energy: -73.413
flat angles P-C4'-P energy: -42.456
tors. eta vs tors. theta energy: -91.607
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -1004.743420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.743420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.167890 (E_RNA)
where:
Base-Base interactions energy: -682.702
where: short stacking energy: -286.821
Base-Backbone interact. energy: -2.018
local terms energy: -322.448519
where:
bonds (distance) C4'-P energy: -57.660
bonds (distance) P-C4' energy: -66.697
flat angles C4'-P-C4' energy: -71.186
flat angles P-C4'-P energy: -45.988
tors. eta vs tors. theta energy: -80.916
Dist. restrs. and SS energy: 2.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -962.105082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.105082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.594690 (E_RNA)
where:
Base-Base interactions energy: -640.303
where: short stacking energy: -272.701
Base-Backbone interact. energy: -1.965
local terms energy: -320.326615
where:
bonds (distance) C4'-P energy: -62.173
bonds (distance) P-C4' energy: -62.169
flat angles C4'-P-C4' energy: -71.290
flat angles P-C4'-P energy: -47.542
tors. eta vs tors. theta energy: -77.153
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -858.113710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.113710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.927217 (E_RNA)
where:
Base-Base interactions energy: -554.394
where: short stacking energy: -255.343
Base-Backbone interact. energy: -0.605
local terms energy: -303.928312
where:
bonds (distance) C4'-P energy: -63.262
bonds (distance) P-C4' energy: -70.919
flat angles C4'-P-C4' energy: -62.740
flat angles P-C4'-P energy: -43.405
tors. eta vs tors. theta energy: -63.603
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -826.001762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.001762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.468618 (E_RNA)
where:
Base-Base interactions energy: -546.893
where: short stacking energy: -243.080
Base-Backbone interact. energy: -0.808
local terms energy: -278.767466
where:
bonds (distance) C4'-P energy: -51.703
bonds (distance) P-C4' energy: -57.350
flat angles C4'-P-C4' energy: -59.325
flat angles P-C4'-P energy: -45.228
tors. eta vs tors. theta energy: -65.162
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -790.151366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.151366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.956667 (E_RNA)
where:
Base-Base interactions energy: -528.573
where: short stacking energy: -230.529
Base-Backbone interact. energy: -0.421
local terms energy: -262.222040
where:
bonds (distance) C4'-P energy: -55.550
bonds (distance) P-C4' energy: -62.556
flat angles C4'-P-C4' energy: -56.419
flat angles P-C4'-P energy: -34.038
tors. eta vs tors. theta energy: -53.659
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -748.304909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.304909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.703853 (E_RNA)
where:
Base-Base interactions energy: -504.921
where: short stacking energy: -221.785
Base-Backbone interact. energy: 3.119
local terms energy: -250.661037
where:
bonds (distance) C4'-P energy: -42.491
bonds (distance) P-C4' energy: -53.361
flat angles C4'-P-C4' energy: -64.185
flat angles P-C4'-P energy: -45.395
tors. eta vs tors. theta energy: -45.229
Dist. restrs. and SS energy: 1.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.760 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -1323.390901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.390901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.216780 (E_RNA)
where:
Base-Base interactions energy: -940.250
where: short stacking energy: -385.578
Base-Backbone interact. energy: -0.430
local terms energy: -383.536432
where:
bonds (distance) C4'-P energy: -68.346
bonds (distance) P-C4' energy: -64.885
flat angles C4'-P-C4' energy: -85.756
flat angles P-C4'-P energy: -57.467
tors. eta vs tors. theta energy: -107.082
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -1247.882226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.882226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.337564 (E_RNA)
where:
Base-Base interactions energy: -894.679
where: short stacking energy: -363.143
Base-Backbone interact. energy: -1.129
local terms energy: -353.187330
where:
bonds (distance) C4'-P energy: -62.586
bonds (distance) P-C4' energy: -57.164
flat angles C4'-P-C4' energy: -80.087
flat angles P-C4'-P energy: -50.421
tors. eta vs tors. theta energy: -102.930
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -1163.502285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.502285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.207122 (E_RNA)
where:
Base-Base interactions energy: -811.324
where: short stacking energy: -332.487
Base-Backbone interact. energy: 1.344
local terms energy: -354.227088
where:
bonds (distance) C4'-P energy: -74.925
bonds (distance) P-C4' energy: -61.555
flat angles C4'-P-C4' energy: -71.279
flat angles P-C4'-P energy: -50.725
tors. eta vs tors. theta energy: -95.743
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -1145.322459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.322459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.799839 (E_RNA)
where:
Base-Base interactions energy: -815.775
where: short stacking energy: -319.734
Base-Backbone interact. energy: -1.333
local terms energy: -328.691671
where:
bonds (distance) C4'-P energy: -57.702
bonds (distance) P-C4' energy: -61.836
flat angles C4'-P-C4' energy: -67.900
flat angles P-C4'-P energy: -53.571
tors. eta vs tors. theta energy: -87.682
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -1009.441316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.441316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.262422 (E_RNA)
where:
Base-Base interactions energy: -691.376
where: short stacking energy: -292.746
Base-Backbone interact. energy: -0.577
local terms energy: -321.309009
where:
bonds (distance) C4'-P energy: -63.959
bonds (distance) P-C4' energy: -70.674
flat angles C4'-P-C4' energy: -60.147
flat angles P-C4'-P energy: -51.244
tors. eta vs tors. theta energy: -75.285
Dist. restrs. and SS energy: 3.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -932.406415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.406415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.182352 (E_RNA)
where:
Base-Base interactions energy: -635.042
where: short stacking energy: -262.189
Base-Backbone interact. energy: 2.290
local terms energy: -301.487171
where:
bonds (distance) C4'-P energy: -66.103
bonds (distance) P-C4' energy: -62.571
flat angles C4'-P-C4' energy: -68.109
flat angles P-C4'-P energy: -36.014
tors. eta vs tors. theta energy: -68.690
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -812.417596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.417596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.534838 (E_RNA)
where:
Base-Base interactions energy: -535.570
where: short stacking energy: -224.467
Base-Backbone interact. energy: -0.928
local terms energy: -276.036856
where:
bonds (distance) C4'-P energy: -64.095
bonds (distance) P-C4' energy: -57.457
flat angles C4'-P-C4' energy: -61.049
flat angles P-C4'-P energy: -41.451
tors. eta vs tors. theta energy: -51.984
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -845.291793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.291793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.437586 (E_RNA)
where:
Base-Base interactions energy: -540.164
where: short stacking energy: -243.987
Base-Backbone interact. energy: -0.518
local terms energy: -305.755038
where:
bonds (distance) C4'-P energy: -63.412
bonds (distance) P-C4' energy: -57.573
flat angles C4'-P-C4' energy: -69.391
flat angles P-C4'-P energy: -52.989
tors. eta vs tors. theta energy: -62.391
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -764.106452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.106452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.100040 (E_RNA)
where:
Base-Base interactions energy: -531.937
where: short stacking energy: -235.030
Base-Backbone interact. energy: -0.319
local terms energy: -233.482632
where:
bonds (distance) C4'-P energy: -46.503
bonds (distance) P-C4' energy: -48.707
flat angles C4'-P-C4' energy: -66.730
flat angles P-C4'-P energy: -26.548
tors. eta vs tors. theta energy: -44.994
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -794.059974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.059974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.362150 (E_RNA)
where:
Base-Base interactions energy: -551.520
where: short stacking energy: -227.676
Base-Backbone interact. energy: 3.342
local terms energy: -247.184296
where:
bonds (distance) C4'-P energy: -46.492
bonds (distance) P-C4' energy: -54.447
flat angles C4'-P-C4' energy: -68.363
flat angles P-C4'-P energy: -24.901
tors. eta vs tors. theta energy: -52.982
Dist. restrs. and SS energy: 1.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -1298.901723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.901723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.178859 (E_RNA)
where:
Base-Base interactions energy: -938.957
where: short stacking energy: -378.379
Base-Backbone interact. energy: 0.235
local terms energy: -360.457692
where:
bonds (distance) C4'-P energy: -68.203
bonds (distance) P-C4' energy: -66.542
flat angles C4'-P-C4' energy: -79.132
flat angles P-C4'-P energy: -50.657
tors. eta vs tors. theta energy: -95.923
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -1224.476544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.476544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.895507 (E_RNA)
where:
Base-Base interactions energy: -896.025
where: short stacking energy: -356.915
Base-Backbone interact. energy: -2.382
local terms energy: -326.868151
where:
bonds (distance) C4'-P energy: -61.642
bonds (distance) P-C4' energy: -63.678
flat angles C4'-P-C4' energy: -65.058
flat angles P-C4'-P energy: -41.922
tors. eta vs tors. theta energy: -94.569
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -1146.441241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.441241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.992012 (E_RNA)
where:
Base-Base interactions energy: -797.295
where: short stacking energy: -334.851
Base-Backbone interact. energy: 2.842
local terms energy: -352.538976
where:
bonds (distance) C4'-P energy: -62.272
bonds (distance) P-C4' energy: -70.696
flat angles C4'-P-C4' energy: -70.734
flat angles P-C4'-P energy: -52.422
tors. eta vs tors. theta energy: -96.415
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -1142.872170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.872170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.286201 (E_RNA)
where:
Base-Base interactions energy: -827.595
where: short stacking energy: -320.140
Base-Backbone interact. energy: -3.461
local terms energy: -312.229350
where:
bonds (distance) C4'-P energy: -63.337
bonds (distance) P-C4' energy: -51.136
flat angles C4'-P-C4' energy: -72.264
flat angles P-C4'-P energy: -41.834
tors. eta vs tors. theta energy: -83.657
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -1016.920897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.920897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.225421 (E_RNA)
where:
Base-Base interactions energy: -703.932
where: short stacking energy: -307.595
Base-Backbone interact. energy: -0.610
local terms energy: -313.683666
where:
bonds (distance) C4'-P energy: -58.190
bonds (distance) P-C4' energy: -46.813
flat angles C4'-P-C4' energy: -70.877
flat angles P-C4'-P energy: -52.252
tors. eta vs tors. theta energy: -85.551
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -934.567268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.567268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.100697 (E_RNA)
where:
Base-Base interactions energy: -638.615
where: short stacking energy: -275.217
Base-Backbone interact. energy: -0.123
local terms energy: -296.363294
where:
bonds (distance) C4'-P energy: -55.436
bonds (distance) P-C4' energy: -60.420
flat angles C4'-P-C4' energy: -60.978
flat angles P-C4'-P energy: -41.268
tors. eta vs tors. theta energy: -78.261
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -827.485108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.485108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.843420 (E_RNA)
where:
Base-Base interactions energy: -547.537
where: short stacking energy: -241.392
Base-Backbone interact. energy: -0.510
local terms energy: -279.797193
where:
bonds (distance) C4'-P energy: -51.404
bonds (distance) P-C4' energy: -64.503
flat angles C4'-P-C4' energy: -58.362
flat angles P-C4'-P energy: -46.302
tors. eta vs tors. theta energy: -59.225
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -824.403922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.403922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.085497 (E_RNA)
where:
Base-Base interactions energy: -535.255
where: short stacking energy: -246.038
Base-Backbone interact. energy: -0.502
local terms energy: -289.328506
where:
bonds (distance) C4'-P energy: -61.884
bonds (distance) P-C4' energy: -59.863
flat angles C4'-P-C4' energy: -64.591
flat angles P-C4'-P energy: -41.546
tors. eta vs tors. theta energy: -61.445
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -767.551815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.551815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.942683 (E_RNA)
where:
Base-Base interactions energy: -514.685
where: short stacking energy: -217.945
Base-Backbone interact. energy: 3.481
local terms energy: -257.738776
where:
bonds (distance) C4'-P energy: -55.481
bonds (distance) P-C4' energy: -49.179
flat angles C4'-P-C4' energy: -60.591
flat angles P-C4'-P energy: -42.683
tors. eta vs tors. theta energy: -49.804
Dist. restrs. and SS energy: 1.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -775.019497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.019497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.045959 (E_RNA)
where:
Base-Base interactions energy: -516.623
where: short stacking energy: -210.031
Base-Backbone interact. energy: -0.432
local terms energy: -259.071613
where:
bonds (distance) C4'-P energy: -55.242
bonds (distance) P-C4' energy: -58.135
flat angles C4'-P-C4' energy: -54.382
flat angles P-C4'-P energy: -43.433
tors. eta vs tors. theta energy: -47.880
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -1304.534908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.534908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.745764 (E_RNA)
where:
Base-Base interactions energy: -926.763
where: short stacking energy: -375.919
Base-Backbone interact. energy: -3.490
local terms energy: -374.493328
where:
bonds (distance) C4'-P energy: -62.125
bonds (distance) P-C4' energy: -73.505
flat angles C4'-P-C4' energy: -76.361
flat angles P-C4'-P energy: -59.529
tors. eta vs tors. theta energy: -102.973
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -1249.669635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.669635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.968474 (E_RNA)
where:
Base-Base interactions energy: -906.593
where: short stacking energy: -360.351
Base-Backbone interact. energy: -0.185
local terms energy: -343.790282
where:
bonds (distance) C4'-P energy: -69.645
bonds (distance) P-C4' energy: -63.269
flat angles C4'-P-C4' energy: -67.819
flat angles P-C4'-P energy: -50.562
tors. eta vs tors. theta energy: -92.497
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -1179.851851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.851851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.175452 (E_RNA)
where:
Base-Base interactions energy: -843.985
where: short stacking energy: -343.652
Base-Backbone interact. energy: 0.236
local terms energy: -336.426154
where:
bonds (distance) C4'-P energy: -61.906
bonds (distance) P-C4' energy: -61.382
flat angles C4'-P-C4' energy: -71.592
flat angles P-C4'-P energy: -47.686
tors. eta vs tors. theta energy: -93.861
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -1160.036973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.036973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.296214 (E_RNA)
where:
Base-Base interactions energy: -830.764
where: short stacking energy: -317.566
Base-Backbone interact. energy: -0.186
local terms energy: -329.345983
where:
bonds (distance) C4'-P energy: -62.530
bonds (distance) P-C4' energy: -62.075
flat angles C4'-P-C4' energy: -76.453
flat angles P-C4'-P energy: -44.293
tors. eta vs tors. theta energy: -83.994
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -1011.437256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.437256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.119245 (E_RNA)
where:
Base-Base interactions energy: -700.282
where: short stacking energy: -293.188
Base-Backbone interact. energy: 0.013
local terms energy: -311.953616
where:
bonds (distance) C4'-P energy: -50.013
bonds (distance) P-C4' energy: -73.203
flat angles C4'-P-C4' energy: -60.819
flat angles P-C4'-P energy: -49.478
tors. eta vs tors. theta energy: -78.440
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -951.677469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.677469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.201180 (E_RNA)
where:
Base-Base interactions energy: -655.148
where: short stacking energy: -288.076
Base-Backbone interact. energy: -0.432
local terms energy: -296.621207
where:
bonds (distance) C4'-P energy: -57.162
bonds (distance) P-C4' energy: -64.574
flat angles C4'-P-C4' energy: -61.754
flat angles P-C4'-P energy: -35.867
tors. eta vs tors. theta energy: -77.264
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -822.267935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.267935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.785096 (E_RNA)
where:
Base-Base interactions energy: -550.387
where: short stacking energy: -251.472
Base-Backbone interact. energy: -1.244
local terms energy: -271.154373
where:
bonds (distance) C4'-P energy: -61.731
bonds (distance) P-C4' energy: -51.050
flat angles C4'-P-C4' energy: -57.703
flat angles P-C4'-P energy: -44.336
tors. eta vs tors. theta energy: -56.334
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -814.982549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.982549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.955795 (E_RNA)
where:
Base-Base interactions energy: -552.917
where: short stacking energy: -246.443
Base-Backbone interact. energy: -1.067
local terms energy: -261.971138
where:
bonds (distance) C4'-P energy: -61.590
bonds (distance) P-C4' energy: -62.105
flat angles C4'-P-C4' energy: -54.343
flat angles P-C4'-P energy: -37.762
tors. eta vs tors. theta energy: -46.171
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -792.544050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.544050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.148740 (E_RNA)
where:
Base-Base interactions energy: -532.474
where: short stacking energy: -221.650
Base-Backbone interact. energy: 0.037
local terms energy: -260.712010
where:
bonds (distance) C4'-P energy: -49.004
bonds (distance) P-C4' energy: -58.468
flat angles C4'-P-C4' energy: -55.783
flat angles P-C4'-P energy: -41.272
tors. eta vs tors. theta energy: -56.184
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -771.436556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.436556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.739783 (E_RNA)
where:
Base-Base interactions energy: -520.900
where: short stacking energy: -228.665
Base-Backbone interact. energy: 0.734
local terms energy: -253.219678
where:
bonds (distance) C4'-P energy: -56.909
bonds (distance) P-C4' energy: -63.545
flat angles C4'-P-C4' energy: -48.877
flat angles P-C4'-P energy: -40.463
tors. eta vs tors. theta energy: -43.426
Dist. restrs. and SS energy: 1.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -1316.798785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.798785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.567772 (E_RNA)
where:
Base-Base interactions energy: -947.080
where: short stacking energy: -386.555
Base-Backbone interact. energy: 0.500
local terms energy: -370.988246
where:
bonds (distance) C4'-P energy: -64.796
bonds (distance) P-C4' energy: -69.591
flat angles C4'-P-C4' energy: -80.568
flat angles P-C4'-P energy: -50.227
tors. eta vs tors. theta energy: -105.806
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -1239.669327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.669327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.177647 (E_RNA)
where:
Base-Base interactions energy: -889.141
where: short stacking energy: -349.652
Base-Backbone interact. energy: -2.018
local terms energy: -349.560356
where:
bonds (distance) C4'-P energy: -56.655
bonds (distance) P-C4' energy: -64.639
flat angles C4'-P-C4' energy: -74.740
flat angles P-C4'-P energy: -54.153
tors. eta vs tors. theta energy: -99.373
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -1163.516045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.516045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.843220 (E_RNA)
where:
Base-Base interactions energy: -809.081
where: short stacking energy: -331.343
Base-Backbone interact. energy: 0.046
local terms energy: -354.808816
where:
bonds (distance) C4'-P energy: -70.594
bonds (distance) P-C4' energy: -64.972
flat angles C4'-P-C4' energy: -74.781
flat angles P-C4'-P energy: -43.803
tors. eta vs tors. theta energy: -100.659
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -1134.286051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.286051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.776839 (E_RNA)
where:
Base-Base interactions energy: -790.966
where: short stacking energy: -330.636
Base-Backbone interact. energy: -0.345
local terms energy: -343.465280
where:
bonds (distance) C4'-P energy: -56.618
bonds (distance) P-C4' energy: -68.613
flat angles C4'-P-C4' energy: -70.981
flat angles P-C4'-P energy: -51.339
tors. eta vs tors. theta energy: -95.914
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -1007.189533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.189533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.371837 (E_RNA)
where:
Base-Base interactions energy: -684.964
where: short stacking energy: -276.746
Base-Backbone interact. energy: -1.012
local terms energy: -321.395027
where:
bonds (distance) C4'-P energy: -59.473
bonds (distance) P-C4' energy: -64.622
flat angles C4'-P-C4' energy: -72.800
flat angles P-C4'-P energy: -49.601
tors. eta vs tors. theta energy: -74.899
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -908.741653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.741653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.190056 (E_RNA)
where:
Base-Base interactions energy: -613.024
where: short stacking energy: -259.518
Base-Backbone interact. energy: -0.515
local terms energy: -296.290342
where:
bonds (distance) C4'-P energy: -66.393
bonds (distance) P-C4' energy: -65.721
flat angles C4'-P-C4' energy: -64.861
flat angles P-C4'-P energy: -41.327
tors. eta vs tors. theta energy: -57.988
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -852.062623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.062623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.919119 (E_RNA)
where:
Base-Base interactions energy: -568.229
where: short stacking energy: -251.522
Base-Backbone interact. energy: -1.815
local terms energy: -282.875003
where:
bonds (distance) C4'-P energy: -37.620
bonds (distance) P-C4' energy: -61.042
flat angles C4'-P-C4' energy: -74.252
flat angles P-C4'-P energy: -47.829
tors. eta vs tors. theta energy: -62.133
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -826.864416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.864416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.337845 (E_RNA)
where:
Base-Base interactions energy: -546.133
where: short stacking energy: -246.945
Base-Backbone interact. energy: -2.430
local terms energy: -278.775089
where:
bonds (distance) C4'-P energy: -48.405
bonds (distance) P-C4' energy: -59.508
flat angles C4'-P-C4' energy: -63.029
flat angles P-C4'-P energy: -47.418
tors. eta vs tors. theta energy: -60.414
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -786.700509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.700509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.875978 (E_RNA)
where:
Base-Base interactions energy: -513.472
where: short stacking energy: -211.759
Base-Backbone interact. energy: -0.542
local terms energy: -273.928041
where:
bonds (distance) C4'-P energy: -54.566
bonds (distance) P-C4' energy: -61.040
flat angles C4'-P-C4' energy: -62.785
flat angles P-C4'-P energy: -39.551
tors. eta vs tors. theta energy: -55.987
Dist. restrs. and SS energy: 1.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -747.537307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.537307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.920924 (E_RNA)
where:
Base-Base interactions energy: -497.817
where: short stacking energy: -199.816
Base-Backbone interact. energy: 1.367
local terms energy: -253.705579
where:
bonds (distance) C4'-P energy: -49.879
bonds (distance) P-C4' energy: -63.982
flat angles C4'-P-C4' energy: -62.879
flat angles P-C4'-P energy: -31.226
tors. eta vs tors. theta energy: -45.740
Dist. restrs. and SS energy: 1.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -1310.937001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.937001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.047268 (E_RNA)
where:
Base-Base interactions energy: -942.328
where: short stacking energy: -375.405
Base-Backbone interact. energy: -1.902
local terms energy: -366.817263
where:
bonds (distance) C4'-P energy: -65.506
bonds (distance) P-C4' energy: -66.747
flat angles C4'-P-C4' energy: -82.227
flat angles P-C4'-P energy: -47.394
tors. eta vs tors. theta energy: -104.943
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -1226.909393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.909393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.569809 (E_RNA)
where:
Base-Base interactions energy: -877.054
where: short stacking energy: -352.239
Base-Backbone interact. energy: 0.381
local terms energy: -350.896411
where:
bonds (distance) C4'-P energy: -60.097
bonds (distance) P-C4' energy: -69.840
flat angles C4'-P-C4' energy: -75.199
flat angles P-C4'-P energy: -47.843
tors. eta vs tors. theta energy: -97.917
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -1200.148629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.148629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.406653 (E_RNA)
where:
Base-Base interactions energy: -853.669
where: short stacking energy: -357.237
Base-Backbone interact. energy: -0.097
local terms energy: -346.641031
where:
bonds (distance) C4'-P energy: -56.485
bonds (distance) P-C4' energy: -58.940
flat angles C4'-P-C4' energy: -78.986
flat angles P-C4'-P energy: -48.517
tors. eta vs tors. theta energy: -103.712
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -1127.269913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.269913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.499336 (E_RNA)
where:
Base-Base interactions energy: -794.219
where: short stacking energy: -324.990
Base-Backbone interact. energy: -1.097
local terms energy: -332.183971
where:
bonds (distance) C4'-P energy: -54.725
bonds (distance) P-C4' energy: -64.081
flat angles C4'-P-C4' energy: -69.365
flat angles P-C4'-P energy: -54.637
tors. eta vs tors. theta energy: -89.376
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -1043.665372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.665372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.038499 (E_RNA)
where:
Base-Base interactions energy: -719.567
where: short stacking energy: -291.847
Base-Backbone interact. energy: -0.819
local terms energy: -323.652555
where:
bonds (distance) C4'-P energy: -50.172
bonds (distance) P-C4' energy: -72.488
flat angles C4'-P-C4' energy: -67.818
flat angles P-C4'-P energy: -48.277
tors. eta vs tors. theta energy: -84.897
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -921.936041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.936041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.240948 (E_RNA)
where:
Base-Base interactions energy: -642.456
where: short stacking energy: -270.297
Base-Backbone interact. energy: -1.405
local terms energy: -278.380098
where:
bonds (distance) C4'-P energy: -33.597
bonds (distance) P-C4' energy: -60.052
flat angles C4'-P-C4' energy: -69.860
flat angles P-C4'-P energy: -46.939
tors. eta vs tors. theta energy: -67.931
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -871.528884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.528884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.986426 (E_RNA)
where:
Base-Base interactions energy: -601.803
where: short stacking energy: -255.521
Base-Backbone interact. energy: -1.727
local terms energy: -268.456879
where:
bonds (distance) C4'-P energy: -43.021
bonds (distance) P-C4' energy: -59.659
flat angles C4'-P-C4' energy: -67.897
flat angles P-C4'-P energy: -34.083
tors. eta vs tors. theta energy: -63.798
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -816.609179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.609179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.531910 (E_RNA)
where:
Base-Base interactions energy: -535.437
where: short stacking energy: -232.979
Base-Backbone interact. energy: -1.767
local terms energy: -280.328419
where:
bonds (distance) C4'-P energy: -51.964
bonds (distance) P-C4' energy: -65.327
flat angles C4'-P-C4' energy: -59.442
flat angles P-C4'-P energy: -49.203
tors. eta vs tors. theta energy: -54.393
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -811.778645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.778645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.451220 (E_RNA)
where:
Base-Base interactions energy: -532.449
where: short stacking energy: -238.958
Base-Backbone interact. energy: -0.919
local terms energy: -279.083281
where:
bonds (distance) C4'-P energy: -67.463
bonds (distance) P-C4' energy: -57.769
flat angles C4'-P-C4' energy: -63.359
flat angles P-C4'-P energy: -33.564
tors. eta vs tors. theta energy: -56.927
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -748.503025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.503025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.584534 (E_RNA)
where:
Base-Base interactions energy: -496.786
where: short stacking energy: -199.586
Base-Backbone interact. energy: -0.641
local terms energy: -252.157752
where:
bonds (distance) C4'-P energy: -64.653
bonds (distance) P-C4' energy: -53.639
flat angles C4'-P-C4' energy: -63.324
flat angles P-C4'-P energy: -36.303
tors. eta vs tors. theta energy: -34.239
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -1290.986768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.986768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.386473 (E_RNA)
where:
Base-Base interactions energy: -927.907
where: short stacking energy: -378.677
Base-Backbone interact. energy: 0.490
local terms energy: -363.970259
where:
bonds (distance) C4'-P energy: -67.637
bonds (distance) P-C4' energy: -71.965
flat angles C4'-P-C4' energy: -75.399
flat angles P-C4'-P energy: -45.953
tors. eta vs tors. theta energy: -103.016
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -1249.428488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.428488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.188954 (E_RNA)
where:
Base-Base interactions energy: -878.354
where: short stacking energy: -353.866
Base-Backbone interact. energy: -1.126
local terms energy: -370.708236
where:
bonds (distance) C4'-P energy: -67.344
bonds (distance) P-C4' energy: -71.448
flat angles C4'-P-C4' energy: -76.022
flat angles P-C4'-P energy: -51.818
tors. eta vs tors. theta energy: -104.077
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -1191.103637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.103637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.387594 (E_RNA)
where:
Base-Base interactions energy: -840.739
where: short stacking energy: -338.407
Base-Backbone interact. energy: -2.167
local terms energy: -349.871238
where:
bonds (distance) C4'-P energy: -59.371
bonds (distance) P-C4' energy: -68.146
flat angles C4'-P-C4' energy: -76.872
flat angles P-C4'-P energy: -44.054
tors. eta vs tors. theta energy: -101.429
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -1137.230972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.230972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.566449 (E_RNA)
where:
Base-Base interactions energy: -810.656
where: short stacking energy: -310.343
Base-Backbone interact. energy: -0.265
local terms energy: -326.645848
where:
bonds (distance) C4'-P energy: -61.392
bonds (distance) P-C4' energy: -64.305
flat angles C4'-P-C4' energy: -73.607
flat angles P-C4'-P energy: -48.448
tors. eta vs tors. theta energy: -78.893
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -1030.279411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.279411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.441967 (E_RNA)
where:
Base-Base interactions energy: -701.825
where: short stacking energy: -303.792
Base-Backbone interact. energy: -0.970
local terms energy: -328.647603
where:
bonds (distance) C4'-P energy: -58.806
bonds (distance) P-C4' energy: -63.891
flat angles C4'-P-C4' energy: -74.859
flat angles P-C4'-P energy: -54.396
tors. eta vs tors. theta energy: -76.695
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -941.562403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.562403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.222956 (E_RNA)
where:
Base-Base interactions energy: -645.690
where: short stacking energy: -293.677
Base-Backbone interact. energy: -0.438
local terms energy: -296.095202
where:
bonds (distance) C4'-P energy: -74.992
bonds (distance) P-C4' energy: -46.562
flat angles C4'-P-C4' energy: -50.052
flat angles P-C4'-P energy: -47.695
tors. eta vs tors. theta energy: -76.794
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -827.330706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.330706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.889949 (E_RNA)
where:
Base-Base interactions energy: -555.343
where: short stacking energy: -246.304
Base-Backbone interact. energy: -0.459
local terms energy: -272.087680
where:
bonds (distance) C4'-P energy: -56.131
bonds (distance) P-C4' energy: -66.730
flat angles C4'-P-C4' energy: -52.302
flat angles P-C4'-P energy: -40.852
tors. eta vs tors. theta energy: -56.073
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -843.641372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.641372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.884667 (E_RNA)
where:
Base-Base interactions energy: -547.923
where: short stacking energy: -234.590
Base-Backbone interact. energy: -1.376
local terms energy: -297.921000
where:
bonds (distance) C4'-P energy: -52.198
bonds (distance) P-C4' energy: -70.857
flat angles C4'-P-C4' energy: -67.190
flat angles P-C4'-P energy: -51.922
tors. eta vs tors. theta energy: -55.754
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -781.048707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.048707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.461416 (E_RNA)
where:
Base-Base interactions energy: -542.585
where: short stacking energy: -232.624
Base-Backbone interact. energy: 2.505
local terms energy: -241.381303
where:
bonds (distance) C4'-P energy: -35.627
bonds (distance) P-C4' energy: -55.773
flat angles C4'-P-C4' energy: -62.496
flat angles P-C4'-P energy: -41.702
tors. eta vs tors. theta energy: -45.783
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -773.778105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.778105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.254259 (E_RNA)
where:
Base-Base interactions energy: -515.728
where: short stacking energy: -232.043
Base-Backbone interact. energy: -0.012
local terms energy: -258.513690
where:
bonds (distance) C4'-P energy: -52.728
bonds (distance) P-C4' energy: -56.706
flat angles C4'-P-C4' energy: -59.836
flat angles P-C4'-P energy: -36.056
tors. eta vs tors. theta energy: -53.188
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -1314.404544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.404544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.970372 (E_RNA)
where:
Base-Base interactions energy: -927.362
where: short stacking energy: -392.279
Base-Backbone interact. energy: -1.525
local terms energy: -386.083315
where:
bonds (distance) C4'-P energy: -75.866
bonds (distance) P-C4' energy: -69.640
flat angles C4'-P-C4' energy: -83.720
flat angles P-C4'-P energy: -46.868
tors. eta vs tors. theta energy: -109.990
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -1231.017406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.017406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.642689 (E_RNA)
where:
Base-Base interactions energy: -875.554
where: short stacking energy: -339.257
Base-Backbone interact. energy: -1.794
local terms energy: -354.294709
where:
bonds (distance) C4'-P energy: -56.544
bonds (distance) P-C4' energy: -75.663
flat angles C4'-P-C4' energy: -72.555
flat angles P-C4'-P energy: -49.979
tors. eta vs tors. theta energy: -99.553
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -1153.460537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.460537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.681526 (E_RNA)
where:
Base-Base interactions energy: -807.766
where: short stacking energy: -347.448
Base-Backbone interact. energy: -0.204
local terms energy: -346.712267
where:
bonds (distance) C4'-P energy: -62.873
bonds (distance) P-C4' energy: -66.069
flat angles C4'-P-C4' energy: -69.714
flat angles P-C4'-P energy: -46.923
tors. eta vs tors. theta energy: -101.133
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -1143.011308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.011308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.562118 (E_RNA)
where:
Base-Base interactions energy: -813.843
where: short stacking energy: -311.663
Base-Backbone interact. energy: -1.330
local terms energy: -328.389713
where:
bonds (distance) C4'-P energy: -64.462
bonds (distance) P-C4' energy: -66.284
flat angles C4'-P-C4' energy: -67.474
flat angles P-C4'-P energy: -46.772
tors. eta vs tors. theta energy: -83.396
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -982.253579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.253579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.509035 (E_RNA)
where:
Base-Base interactions energy: -676.851
where: short stacking energy: -280.166
Base-Backbone interact. energy: -0.968
local terms energy: -304.689870
where:
bonds (distance) C4'-P energy: -52.802
bonds (distance) P-C4' energy: -70.460
flat angles C4'-P-C4' energy: -70.193
flat angles P-C4'-P energy: -46.914
tors. eta vs tors. theta energy: -64.319
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -965.701950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.701950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.239490 (E_RNA)
where:
Base-Base interactions energy: -669.487
where: short stacking energy: -271.353
Base-Backbone interact. energy: -0.050
local terms energy: -296.702660
where:
bonds (distance) C4'-P energy: -56.462
bonds (distance) P-C4' energy: -70.505
flat angles C4'-P-C4' energy: -60.602
flat angles P-C4'-P energy: -42.562
tors. eta vs tors. theta energy: -66.573
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -835.453916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.453916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.201395 (E_RNA)
where:
Base-Base interactions energy: -556.758
where: short stacking energy: -247.811
Base-Backbone interact. energy: -0.002
local terms energy: -279.441968
where:
bonds (distance) C4'-P energy: -62.400
bonds (distance) P-C4' energy: -54.172
flat angles C4'-P-C4' energy: -61.164
flat angles P-C4'-P energy: -37.624
tors. eta vs tors. theta energy: -64.081
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -801.026027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.026027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.618508 (E_RNA)
where:
Base-Base interactions energy: -525.143
where: short stacking energy: -229.525
Base-Backbone interact. energy: -1.010
local terms energy: -276.465706
where:
bonds (distance) C4'-P energy: -67.863
bonds (distance) P-C4' energy: -53.765
flat angles C4'-P-C4' energy: -67.393
flat angles P-C4'-P energy: -36.789
tors. eta vs tors. theta energy: -50.656
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: 9, replica: 6
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -782.445234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.445234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.891897 (E_RNA)
where:
Base-Base interactions energy: -522.501
where: short stacking energy: -226.239
Base-Backbone interact. energy: 0.192
local terms energy: -260.582659
where:
bonds (distance) C4'-P energy: -55.800
bonds (distance) P-C4' energy: -63.970
flat angles C4'-P-C4' energy: -63.164
flat angles P-C4'-P energy: -32.664
tors. eta vs tors. theta energy: -44.985
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -755.276018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.276018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.947507 (E_RNA)
where:
Base-Base interactions energy: -506.785
where: short stacking energy: -240.926
Base-Backbone interact. energy: -0.141
local terms energy: -250.021672
where:
bonds (distance) C4'-P energy: -50.961
bonds (distance) P-C4' energy: -47.591
flat angles C4'-P-C4' energy: -58.507
flat angles P-C4'-P energy: -28.444
tors. eta vs tors. theta energy: -64.519
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: 1, replica: 10
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -1297.429006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.429006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.821204 (E_RNA)
where:
Base-Base interactions energy: -921.671
where: short stacking energy: -377.435
Base-Backbone interact. energy: -1.504
local terms energy: -374.646158
where:
bonds (distance) C4'-P energy: -63.404
bonds (distance) P-C4' energy: -73.650
flat angles C4'-P-C4' energy: -77.089
flat angles P-C4'-P energy: -55.962
tors. eta vs tors. theta energy: -104.541
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -1243.964779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.964779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.212974 (E_RNA)
where:
Base-Base interactions energy: -897.821
where: short stacking energy: -345.704
Base-Backbone interact. energy: -1.936
local terms energy: -344.455915
where:
bonds (distance) C4'-P energy: -69.470
bonds (distance) P-C4' energy: -66.343
flat angles C4'-P-C4' energy: -71.717
flat angles P-C4'-P energy: -38.907
tors. eta vs tors. theta energy: -98.019
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -1150.128896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.128896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.461501 (E_RNA)
where:
Base-Base interactions energy: -801.225
where: short stacking energy: -324.210
Base-Backbone interact. energy: 0.460
local terms energy: -349.697265
where:
bonds (distance) C4'-P energy: -48.830
bonds (distance) P-C4' energy: -65.078
flat angles C4'-P-C4' energy: -77.275
flat angles P-C4'-P energy: -56.417
tors. eta vs tors. theta energy: -102.096
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -1109.701003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.701003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.514082 (E_RNA)
where:
Base-Base interactions energy: -774.451
where: short stacking energy: -314.223
Base-Backbone interact. energy: -0.608
local terms energy: -335.454782
where:
bonds (distance) C4'-P energy: -46.930
bonds (distance) P-C4' energy: -72.731
flat angles C4'-P-C4' energy: -79.212
flat angles P-C4'-P energy: -52.635
tors. eta vs tors. theta energy: -83.947
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -1006.712712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.712712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.362770 (E_RNA)
where:
Base-Base interactions energy: -685.174
where: short stacking energy: -290.319
Base-Backbone interact. energy: -0.950
local terms energy: -321.239307
where:
bonds (distance) C4'-P energy: -65.830
bonds (distance) P-C4' energy: -61.963
flat angles C4'-P-C4' energy: -72.288
flat angles P-C4'-P energy: -42.395
tors. eta vs tors. theta energy: -78.764
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -951.707413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.707413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.007456 (E_RNA)
where:
Base-Base interactions energy: -658.863
where: short stacking energy: -259.481
Base-Backbone interact. energy: 1.446
local terms energy: -294.589861
where:
bonds (distance) C4'-P energy: -58.765
bonds (distance) P-C4' energy: -53.799
flat angles C4'-P-C4' energy: -66.820
flat angles P-C4'-P energy: -48.194
tors. eta vs tors. theta energy: -67.012
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -847.596059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.596059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.391467 (E_RNA)
where:
Base-Base interactions energy: -570.752
where: short stacking energy: -259.043
Base-Backbone interact. energy: 1.780
local terms energy: -279.419386
where:
bonds (distance) C4'-P energy: -46.633
bonds (distance) P-C4' energy: -61.274
flat angles C4'-P-C4' energy: -61.999
flat angles P-C4'-P energy: -40.981
tors. eta vs tors. theta energy: -68.533
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -810.757112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.757112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.365886 (E_RNA)
where:
Base-Base interactions energy: -539.374
where: short stacking energy: -243.560
Base-Backbone interact. energy: -0.233
local terms energy: -271.758912
where:
bonds (distance) C4'-P energy: -58.058
bonds (distance) P-C4' energy: -57.354
flat angles C4'-P-C4' energy: -65.000
flat angles P-C4'-P energy: -31.699
tors. eta vs tors. theta energy: -59.648
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -793.213443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.213443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.855408 (E_RNA)
where:
Base-Base interactions energy: -527.502
where: short stacking energy: -234.759
Base-Backbone interact. energy: 2.614
local terms energy: -268.966782
where:
bonds (distance) C4'-P energy: -43.190
bonds (distance) P-C4' energy: -63.341
flat angles C4'-P-C4' energy: -61.895
flat angles P-C4'-P energy: -48.336
tors. eta vs tors. theta energy: -52.205
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -760.826767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.826767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.127126 (E_RNA)
where:
Base-Base interactions energy: -507.733
where: short stacking energy: -209.925
Base-Backbone interact. energy: -1.131
local terms energy: -252.262897
where:
bonds (distance) C4'-P energy: -64.377
bonds (distance) P-C4' energy: -60.625
flat angles C4'-P-C4' energy: -45.530
flat angles P-C4'-P energy: -35.468
tors. eta vs tors. theta energy: -46.262
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -1313.694601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.694601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.050560 (E_RNA)
where:
Base-Base interactions energy: -942.200
where: short stacking energy: -381.808
Base-Backbone interact. energy: -0.259
local terms energy: -371.590738
where:
bonds (distance) C4'-P energy: -73.375
bonds (distance) P-C4' energy: -63.550
flat angles C4'-P-C4' energy: -77.086
flat angles P-C4'-P energy: -54.418
tors. eta vs tors. theta energy: -103.161
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -1258.350568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.350568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.066977 (E_RNA)
where:
Base-Base interactions energy: -898.004
where: short stacking energy: -359.635
Base-Backbone interact. energy: 0.964
local terms energy: -362.546276
where:
bonds (distance) C4'-P energy: -58.067
bonds (distance) P-C4' energy: -63.834
flat angles C4'-P-C4' energy: -79.667
flat angles P-C4'-P energy: -58.964
tors. eta vs tors. theta energy: -102.015
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -1190.485626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.485626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.624087 (E_RNA)
where:
Base-Base interactions energy: -855.085
where: short stacking energy: -345.864
Base-Backbone interact. energy: -0.282
local terms energy: -335.256846
where:
bonds (distance) C4'-P energy: -51.977
bonds (distance) P-C4' energy: -55.071
flat angles C4'-P-C4' energy: -75.856
flat angles P-C4'-P energy: -54.413
tors. eta vs tors. theta energy: -97.940
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -1124.422409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.422409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.012491 (E_RNA)
where:
Base-Base interactions energy: -807.587
where: short stacking energy: -327.730
Base-Backbone interact. energy: 2.712
local terms energy: -320.137703
where:
bonds (distance) C4'-P energy: -58.188
bonds (distance) P-C4' energy: -57.857
flat angles C4'-P-C4' energy: -67.093
flat angles P-C4'-P energy: -51.367
tors. eta vs tors. theta energy: -85.632
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -1015.987124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.987124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.323340 (E_RNA)
where:
Base-Base interactions energy: -704.874
where: short stacking energy: -290.717
Base-Backbone interact. energy: 1.006
local terms energy: -312.455912
where:
bonds (distance) C4'-P energy: -59.810
bonds (distance) P-C4' energy: -59.821
flat angles C4'-P-C4' energy: -68.909
flat angles P-C4'-P energy: -45.990
tors. eta vs tors. theta energy: -77.925
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -902.542093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.542093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.038384 (E_RNA)
where:
Base-Base interactions energy: -613.622
where: short stacking energy: -274.910
Base-Backbone interact. energy: -0.784
local terms energy: -288.632657
where:
bonds (distance) C4'-P energy: -51.715
bonds (distance) P-C4' energy: -59.052
flat angles C4'-P-C4' energy: -65.005
flat angles P-C4'-P energy: -40.257
tors. eta vs tors. theta energy: -72.603
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -845.702974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.702974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.018287 (E_RNA)
where:
Base-Base interactions energy: -552.614
where: short stacking energy: -233.507
Base-Backbone interact. energy: -1.965
local terms energy: -291.438742
where:
bonds (distance) C4'-P energy: -55.363
bonds (distance) P-C4' energy: -63.870
flat angles C4'-P-C4' energy: -66.747
flat angles P-C4'-P energy: -49.155
tors. eta vs tors. theta energy: -56.304
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -833.793086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.793086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.276567 (E_RNA)
where:
Base-Base interactions energy: -558.874
where: short stacking energy: -250.758
Base-Backbone interact. energy: 0.474
local terms energy: -275.876263
where:
bonds (distance) C4'-P energy: -62.277
bonds (distance) P-C4' energy: -53.513
flat angles C4'-P-C4' energy: -60.916
flat angles P-C4'-P energy: -39.385
tors. eta vs tors. theta energy: -59.785
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -790.993569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.993569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.376748 (E_RNA)
where:
Base-Base interactions energy: -545.797
where: short stacking energy: -226.426
Base-Backbone interact. energy: 2.870
local terms energy: -248.804052
where:
bonds (distance) C4'-P energy: -53.563
bonds (distance) P-C4' energy: -61.998
flat angles C4'-P-C4' energy: -54.467
flat angles P-C4'-P energy: -32.814
tors. eta vs tors. theta energy: -45.962
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -767.152805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.152805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.149584 (E_RNA)
where:
Base-Base interactions energy: -534.386
where: short stacking energy: -231.284
Base-Backbone interact. energy: -2.516
local terms energy: -231.248265
where:
bonds (distance) C4'-P energy: -33.036
bonds (distance) P-C4' energy: -58.287
flat angles C4'-P-C4' energy: -54.166
flat angles P-C4'-P energy: -32.199
tors. eta vs tors. theta energy: -53.560
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -1300.360477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.360477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.619606 (E_RNA)
where:
Base-Base interactions energy: -936.577
where: short stacking energy: -361.044
Base-Backbone interact. energy: 1.047
local terms energy: -365.089571
where:
bonds (distance) C4'-P energy: -65.192
bonds (distance) P-C4' energy: -66.775
flat angles C4'-P-C4' energy: -74.259
flat angles P-C4'-P energy: -58.656
tors. eta vs tors. theta energy: -100.208
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -1185.816658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.816658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.061027 (E_RNA)
where:
Base-Base interactions energy: -827.110
where: short stacking energy: -346.871
Base-Backbone interact. energy: -3.086
local terms energy: -355.865133
where:
bonds (distance) C4'-P energy: -64.182
bonds (distance) P-C4' energy: -66.025
flat angles C4'-P-C4' energy: -74.794
flat angles P-C4'-P energy: -55.529
tors. eta vs tors. theta energy: -95.335
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -1213.495018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.495018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.756679 (E_RNA)
where:
Base-Base interactions energy: -863.636
where: short stacking energy: -325.297
Base-Backbone interact. energy: -2.291
local terms energy: -349.046999
where:
bonds (distance) C4'-P energy: -66.225
bonds (distance) P-C4' energy: -63.025
flat angles C4'-P-C4' energy: -82.164
flat angles P-C4'-P energy: -47.353
tors. eta vs tors. theta energy: -90.281
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -1122.668691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.668691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.449203 (E_RNA)
where:
Base-Base interactions energy: -781.591
where: short stacking energy: -313.027
Base-Backbone interact. energy: -0.585
local terms energy: -341.273325
where:
bonds (distance) C4'-P energy: -58.704
bonds (distance) P-C4' energy: -69.941
flat angles C4'-P-C4' energy: -75.803
flat angles P-C4'-P energy: -47.212
tors. eta vs tors. theta energy: -89.613
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -977.458963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.458963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.351624 (E_RNA)
where:
Base-Base interactions energy: -676.663
where: short stacking energy: -276.135
Base-Backbone interact. energy: -1.918
local terms energy: -299.771080
where:
bonds (distance) C4'-P energy: -49.710
bonds (distance) P-C4' energy: -55.872
flat angles C4'-P-C4' energy: -71.071
flat angles P-C4'-P energy: -48.145
tors. eta vs tors. theta energy: -74.973
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -902.482626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.482626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.658428 (E_RNA)
where:
Base-Base interactions energy: -614.350
where: short stacking energy: -266.846
Base-Backbone interact. energy: 5.802
local terms energy: -297.109830
where:
bonds (distance) C4'-P energy: -52.443
bonds (distance) P-C4' energy: -64.189
flat angles C4'-P-C4' energy: -63.574
flat angles P-C4'-P energy: -53.320
tors. eta vs tors. theta energy: -63.583
Dist. restrs. and SS energy: 3.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -832.926331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.926331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.155574 (E_RNA)
where:
Base-Base interactions energy: -536.278
where: short stacking energy: -235.955
Base-Backbone interact. energy: 0.616
local terms energy: -297.493510
where:
bonds (distance) C4'-P energy: -70.044
bonds (distance) P-C4' energy: -60.973
flat angles C4'-P-C4' energy: -74.665
flat angles P-C4'-P energy: -34.589
tors. eta vs tors. theta energy: -57.223
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -816.402567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.402567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.686639 (E_RNA)
where:
Base-Base interactions energy: -556.257
where: short stacking energy: -227.488
Base-Backbone interact. energy: 0.897
local terms energy: -263.159281
where:
bonds (distance) C4'-P energy: -58.604
bonds (distance) P-C4' energy: -51.653
flat angles C4'-P-C4' energy: -56.845
flat angles P-C4'-P energy: -49.041
tors. eta vs tors. theta energy: -47.017
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -785.675762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.675762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.321163 (E_RNA)
where:
Base-Base interactions energy: -525.739
where: short stacking energy: -237.704
Base-Backbone interact. energy: 0.407
local terms energy: -261.589935
where:
bonds (distance) C4'-P energy: -59.256
bonds (distance) P-C4' energy: -48.854
flat angles C4'-P-C4' energy: -61.268
flat angles P-C4'-P energy: -37.531
tors. eta vs tors. theta energy: -54.680
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -769.661272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.661272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.167279 (E_RNA)
where:
Base-Base interactions energy: -512.684
where: short stacking energy: -225.299
Base-Backbone interact. energy: -0.659
local terms energy: -257.824466
where:
bonds (distance) C4'-P energy: -62.085
bonds (distance) P-C4' energy: -56.118
flat angles C4'-P-C4' energy: -54.845
flat angles P-C4'-P energy: -32.140
tors. eta vs tors. theta energy: -52.636
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: 1, replica: 10
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -1292.434540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.434540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.182376 (E_RNA)
where:
Base-Base interactions energy: -930.142
where: short stacking energy: -379.081
Base-Backbone interact. energy: -0.230
local terms energy: -362.810401
where:
bonds (distance) C4'-P energy: -62.627
bonds (distance) P-C4' energy: -67.730
flat angles C4'-P-C4' energy: -78.671
flat angles P-C4'-P energy: -52.060
tors. eta vs tors. theta energy: -101.724
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -1199.903091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.903091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.410109 (E_RNA)
where:
Base-Base interactions energy: -830.669
where: short stacking energy: -342.868
Base-Backbone interact. energy: -3.378
local terms energy: -366.362833
where:
bonds (distance) C4'-P energy: -65.806
bonds (distance) P-C4' energy: -66.469
flat angles C4'-P-C4' energy: -80.400
flat angles P-C4'-P energy: -51.677
tors. eta vs tors. theta energy: -102.011
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -1236.466582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.466582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.044218 (E_RNA)
where:
Base-Base interactions energy: -874.073
where: short stacking energy: -342.414
Base-Backbone interact. energy: -1.480
local terms energy: -361.491557
where:
bonds (distance) C4'-P energy: -72.252
bonds (distance) P-C4' energy: -60.720
flat angles C4'-P-C4' energy: -84.341
flat angles P-C4'-P energy: -46.513
tors. eta vs tors. theta energy: -97.665
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -1126.278630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.278630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.691256 (E_RNA)
where:
Base-Base interactions energy: -814.983
where: short stacking energy: -327.071
Base-Backbone interact. energy: -0.901
local terms energy: -310.806611
where:
bonds (distance) C4'-P energy: -55.214
bonds (distance) P-C4' energy: -64.331
flat angles C4'-P-C4' energy: -70.162
flat angles P-C4'-P energy: -36.486
tors. eta vs tors. theta energy: -84.613
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -958.271640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.271640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.016503 (E_RNA)
where:
Base-Base interactions energy: -639.328
where: short stacking energy: -286.194
Base-Backbone interact. energy: 0.290
local terms energy: -319.978271
where:
bonds (distance) C4'-P energy: -69.057
bonds (distance) P-C4' energy: -69.800
flat angles C4'-P-C4' energy: -68.973
flat angles P-C4'-P energy: -39.590
tors. eta vs tors. theta energy: -72.558
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -972.760947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.760947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.703434 (E_RNA)
where:
Base-Base interactions energy: -689.434
where: short stacking energy: -282.842
Base-Backbone interact. energy: 0.439
local terms energy: -286.287751
where:
bonds (distance) C4'-P energy: -60.518
bonds (distance) P-C4' energy: -56.297
flat angles C4'-P-C4' energy: -57.000
flat angles P-C4'-P energy: -37.632
tors. eta vs tors. theta energy: -74.840
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -850.379810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.379810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.669473 (E_RNA)
where:
Base-Base interactions energy: -558.264
where: short stacking energy: -250.319
Base-Backbone interact. energy: -0.841
local terms energy: -291.564017
where:
bonds (distance) C4'-P energy: -60.857
bonds (distance) P-C4' energy: -49.239
flat angles C4'-P-C4' energy: -74.195
flat angles P-C4'-P energy: -46.574
tors. eta vs tors. theta energy: -60.698
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -794.480388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.480388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.897949 (E_RNA)
where:
Base-Base interactions energy: -528.265
where: short stacking energy: -218.676
Base-Backbone interact. energy: 0.257
local terms energy: -266.889632
where:
bonds (distance) C4'-P energy: -57.174
bonds (distance) P-C4' energy: -57.804
flat angles C4'-P-C4' energy: -59.344
flat angles P-C4'-P energy: -36.016
tors. eta vs tors. theta energy: -56.551
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -776.977748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.977748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.962822 (E_RNA)
where:
Base-Base interactions energy: -531.696
where: short stacking energy: -231.820
Base-Backbone interact. energy: -0.429
local terms energy: -246.391634
where:
bonds (distance) C4'-P energy: -36.300
bonds (distance) P-C4' energy: -62.188
flat angles C4'-P-C4' energy: -58.930
flat angles P-C4'-P energy: -43.216
tors. eta vs tors. theta energy: -45.758
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -739.564391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.564391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.613436 (E_RNA)
where:
Base-Base interactions energy: -499.702
where: short stacking energy: -205.097
Base-Backbone interact. energy: 3.394
local terms energy: -244.305358
where:
bonds (distance) C4'-P energy: -63.068
bonds (distance) P-C4' energy: -59.790
flat angles C4'-P-C4' energy: -45.071
flat angles P-C4'-P energy: -37.259
tors. eta vs tors. theta energy: -39.117
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: 1, replica: 10
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -1300.076343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.076343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.672704 (E_RNA)
where:
Base-Base interactions energy: -928.362
where: short stacking energy: -384.147
Base-Backbone interact. energy: -0.737
local terms energy: -371.574158
where:
bonds (distance) C4'-P energy: -59.782
bonds (distance) P-C4' energy: -69.853
flat angles C4'-P-C4' energy: -77.920
flat angles P-C4'-P energy: -56.337
tors. eta vs tors. theta energy: -107.683
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -1261.023040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.023040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.274673 (E_RNA)
where:
Base-Base interactions energy: -903.036
where: short stacking energy: -359.910
Base-Backbone interact. energy: -2.495
local terms energy: -356.539906
where:
bonds (distance) C4'-P energy: -64.357
bonds (distance) P-C4' energy: -68.421
flat angles C4'-P-C4' energy: -77.649
flat angles P-C4'-P energy: -51.013
tors. eta vs tors. theta energy: -95.100
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -1199.538794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.538794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.996108 (E_RNA)
where:
Base-Base interactions energy: -845.378
where: short stacking energy: -358.620
Base-Backbone interact. energy: -3.254
local terms energy: -351.364471
where:
bonds (distance) C4'-P energy: -61.826
bonds (distance) P-C4' energy: -70.897
flat angles C4'-P-C4' energy: -72.432
flat angles P-C4'-P energy: -44.205
tors. eta vs tors. theta energy: -102.005
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -1107.751392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.751392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.028144 (E_RNA)
where:
Base-Base interactions energy: -773.228
where: short stacking energy: -316.601
Base-Backbone interact. energy: -2.132
local terms energy: -332.668973
where:
bonds (distance) C4'-P energy: -66.330
bonds (distance) P-C4' energy: -56.601
flat angles C4'-P-C4' energy: -79.703
flat angles P-C4'-P energy: -44.118
tors. eta vs tors. theta energy: -85.917
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -971.861218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.861218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.889801 (E_RNA)
where:
Base-Base interactions energy: -684.841
where: short stacking energy: -302.936
Base-Backbone interact. energy: -0.185
local terms energy: -287.864327
where:
bonds (distance) C4'-P energy: -41.539
bonds (distance) P-C4' energy: -62.068
flat angles C4'-P-C4' energy: -62.526
flat angles P-C4'-P energy: -42.913
tors. eta vs tors. theta energy: -78.818
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -967.400828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.400828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.737444 (E_RNA)
where:
Base-Base interactions energy: -672.801
where: short stacking energy: -275.155
Base-Backbone interact. energy: -1.703
local terms energy: -294.553735
where:
bonds (distance) C4'-P energy: -51.137
bonds (distance) P-C4' energy: -53.544
flat angles C4'-P-C4' energy: -69.691
flat angles P-C4'-P energy: -42.301
tors. eta vs tors. theta energy: -77.881
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -884.991082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.991082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.412697 (E_RNA)
where:
Base-Base interactions energy: -603.466
where: short stacking energy: -268.518
Base-Backbone interact. energy: -0.466
local terms energy: -281.479764
where:
bonds (distance) C4'-P energy: -43.000
bonds (distance) P-C4' energy: -65.086
flat angles C4'-P-C4' energy: -57.786
flat angles P-C4'-P energy: -44.414
tors. eta vs tors. theta energy: -71.194
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -807.885702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.885702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.907519 (E_RNA)
where:
Base-Base interactions energy: -529.370
where: short stacking energy: -222.661
Base-Backbone interact. energy: 3.546
local terms energy: -283.083299
where:
bonds (distance) C4'-P energy: -66.559
bonds (distance) P-C4' energy: -67.746
flat angles C4'-P-C4' energy: -47.879
flat angles P-C4'-P energy: -42.954
tors. eta vs tors. theta energy: -57.945
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -812.127041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.127041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.508670 (E_RNA)
where:
Base-Base interactions energy: -548.409
where: short stacking energy: -248.576
Base-Backbone interact. energy: 0.321
local terms energy: -264.420235
where:
bonds (distance) C4'-P energy: -36.144
bonds (distance) P-C4' energy: -61.720
flat angles C4'-P-C4' energy: -63.067
flat angles P-C4'-P energy: -38.201
tors. eta vs tors. theta energy: -65.288
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -755.771229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.771229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.642281 (E_RNA)
where:
Base-Base interactions energy: -531.777
where: short stacking energy: -217.689
Base-Backbone interact. energy: 2.062
local terms energy: -226.926403
where:
bonds (distance) C4'-P energy: -56.856
bonds (distance) P-C4' energy: -46.262
flat angles C4'-P-C4' energy: -56.419
flat angles P-C4'-P energy: -29.645
tors. eta vs tors. theta energy: -37.745
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -1318.519947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.519947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.895820 (E_RNA)
where:
Base-Base interactions energy: -944.946
where: short stacking energy: -380.184
Base-Backbone interact. energy: -1.690
local terms energy: -372.259323
where:
bonds (distance) C4'-P energy: -63.841
bonds (distance) P-C4' energy: -71.780
flat angles C4'-P-C4' energy: -80.377
flat angles P-C4'-P energy: -53.493
tors. eta vs tors. theta energy: -102.769
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -1233.598338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.598338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.180405 (E_RNA)
where:
Base-Base interactions energy: -890.426
where: short stacking energy: -354.086
Base-Backbone interact. energy: -1.510
local terms energy: -342.402312
where:
bonds (distance) C4'-P energy: -62.606
bonds (distance) P-C4' energy: -64.047
flat angles C4'-P-C4' energy: -77.951
flat angles P-C4'-P energy: -46.162
tors. eta vs tors. theta energy: -91.636
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -1190.501820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.501820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.800802 (E_RNA)
where:
Base-Base interactions energy: -835.687
where: short stacking energy: -356.052
Base-Backbone interact. energy: -1.807
local terms energy: -353.307198
where:
bonds (distance) C4'-P energy: -59.591
bonds (distance) P-C4' energy: -63.647
flat angles C4'-P-C4' energy: -78.517
flat angles P-C4'-P energy: -50.845
tors. eta vs tors. theta energy: -100.707
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -1148.151936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.151936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.594222 (E_RNA)
where:
Base-Base interactions energy: -801.465
where: short stacking energy: -315.641
Base-Backbone interact. energy: 0.882
local terms energy: -348.011001
where:
bonds (distance) C4'-P energy: -68.266
bonds (distance) P-C4' energy: -67.766
flat angles C4'-P-C4' energy: -70.047
flat angles P-C4'-P energy: -49.293
tors. eta vs tors. theta energy: -92.639
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -1032.953226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.953226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.322646 (E_RNA)
where:
Base-Base interactions energy: -692.976
where: short stacking energy: -303.191
Base-Backbone interact. energy: -1.319
local terms energy: -339.358166
where:
bonds (distance) C4'-P energy: -48.551
bonds (distance) P-C4' energy: -67.263
flat angles C4'-P-C4' energy: -73.456
flat angles P-C4'-P energy: -59.446
tors. eta vs tors. theta energy: -90.641
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -991.657613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.657613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.259311 (E_RNA)
where:
Base-Base interactions energy: -690.313
where: short stacking energy: -284.641
Base-Backbone interact. energy: -1.306
local terms energy: -300.640240
where:
bonds (distance) C4'-P energy: -54.187
bonds (distance) P-C4' energy: -58.689
flat angles C4'-P-C4' energy: -66.313
flat angles P-C4'-P energy: -48.772
tors. eta vs tors. theta energy: -72.678
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -850.258806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.258806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.767841 (E_RNA)
where:
Base-Base interactions energy: -568.034
where: short stacking energy: -260.817
Base-Backbone interact. energy: 0.561
local terms energy: -283.294603
where:
bonds (distance) C4'-P energy: -52.827
bonds (distance) P-C4' energy: -58.062
flat angles C4'-P-C4' energy: -63.868
flat angles P-C4'-P energy: -36.380
tors. eta vs tors. theta energy: -72.159
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -788.765890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.765890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.634782 (E_RNA)
where:
Base-Base interactions energy: -518.212
where: short stacking energy: -215.982
Base-Backbone interact. energy: -0.418
local terms energy: -271.307187
where:
bonds (distance) C4'-P energy: -53.021
bonds (distance) P-C4' energy: -75.420
flat angles C4'-P-C4' energy: -52.483
flat angles P-C4'-P energy: -46.144
tors. eta vs tors. theta energy: -44.239
Dist. restrs. and SS energy: 0.869 (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: 7
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -820.256440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.256440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.086892 (E_RNA)
where:
Base-Base interactions energy: -544.529
where: short stacking energy: -251.656
Base-Backbone interact. energy: -2.360
local terms energy: -274.197538
where:
bonds (distance) C4'-P energy: -45.043
bonds (distance) P-C4' energy: -54.806
flat angles C4'-P-C4' energy: -61.720
flat angles P-C4'-P energy: -45.715
tors. eta vs tors. theta energy: -66.914
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -777.195236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.195236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.565396 (E_RNA)
where:
Base-Base interactions energy: -535.280
where: short stacking energy: -235.830
Base-Backbone interact. energy: 2.893
local terms energy: -245.177837
where:
bonds (distance) C4'-P energy: -45.911
bonds (distance) P-C4' energy: -49.924
flat angles C4'-P-C4' energy: -59.848
flat angles P-C4'-P energy: -39.606
tors. eta vs tors. theta energy: -49.889
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -1301.863069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.863069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.427625 (E_RNA)
where:
Base-Base interactions energy: -935.195
where: short stacking energy: -386.123
Base-Backbone interact. energy: -2.729
local terms energy: -364.503455
where:
bonds (distance) C4'-P energy: -55.308
bonds (distance) P-C4' energy: -70.999
flat angles C4'-P-C4' energy: -78.093
flat angles P-C4'-P energy: -55.114
tors. eta vs tors. theta energy: -104.990
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -1245.430972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.430972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.688629 (E_RNA)
where:
Base-Base interactions energy: -906.620
where: short stacking energy: -345.214
Base-Backbone interact. energy: -1.748
local terms energy: -337.320676
where:
bonds (distance) C4'-P energy: -59.358
bonds (distance) P-C4' energy: -67.344
flat angles C4'-P-C4' energy: -67.678
flat angles P-C4'-P energy: -51.774
tors. eta vs tors. theta energy: -91.168
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -1197.832305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.832305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.296194 (E_RNA)
where:
Base-Base interactions energy: -849.653
where: short stacking energy: -342.715
Base-Backbone interact. energy: -0.155
local terms energy: -348.488214
where:
bonds (distance) C4'-P energy: -63.877
bonds (distance) P-C4' energy: -61.214
flat angles C4'-P-C4' energy: -74.434
flat angles P-C4'-P energy: -50.307
tors. eta vs tors. theta energy: -98.656
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -1149.935997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.935997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.123910 (E_RNA)
where:
Base-Base interactions energy: -819.543
where: short stacking energy: -338.633
Base-Backbone interact. energy: -0.454
local terms energy: -330.127108
where:
bonds (distance) C4'-P energy: -64.901
bonds (distance) P-C4' energy: -61.042
flat angles C4'-P-C4' energy: -65.514
flat angles P-C4'-P energy: -47.465
tors. eta vs tors. theta energy: -91.205
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -1026.619759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.619759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.916659 (E_RNA)
where:
Base-Base interactions energy: -691.798
where: short stacking energy: -299.987
Base-Backbone interact. energy: -0.698
local terms energy: -335.834649
where:
bonds (distance) C4'-P energy: -56.252
bonds (distance) P-C4' energy: -75.074
flat angles C4'-P-C4' energy: -73.207
flat angles P-C4'-P energy: -46.523
tors. eta vs tors. theta energy: -84.779
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -989.289306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.289306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.583836 (E_RNA)
where:
Base-Base interactions energy: -707.172
where: short stacking energy: -272.202
Base-Backbone interact. energy: -0.193
local terms energy: -282.671875
where:
bonds (distance) C4'-P energy: -57.804
bonds (distance) P-C4' energy: -53.061
flat angles C4'-P-C4' energy: -58.283
flat angles P-C4'-P energy: -40.661
tors. eta vs tors. theta energy: -72.862
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -842.000877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.000877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.307866 (E_RNA)
where:
Base-Base interactions energy: -539.284
where: short stacking energy: -226.996
Base-Backbone interact. energy: 0.057
local terms energy: -303.081691
where:
bonds (distance) C4'-P energy: -64.888
bonds (distance) P-C4' energy: -68.634
flat angles C4'-P-C4' energy: -65.676
flat angles P-C4'-P energy: -42.799
tors. eta vs tors. theta energy: -61.084
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -800.597299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.597299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.026905 (E_RNA)
where:
Base-Base interactions energy: -555.117
where: short stacking energy: -230.560
Base-Backbone interact. energy: 1.205
local terms energy: -247.114951
where:
bonds (distance) C4'-P energy: -49.566
bonds (distance) P-C4' energy: -58.350
flat angles C4'-P-C4' energy: -52.266
flat angles P-C4'-P energy: -36.994
tors. eta vs tors. theta energy: -49.938
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -794.703186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.703186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.485309 (E_RNA)
where:
Base-Base interactions energy: -519.121
where: short stacking energy: -223.943
Base-Backbone interact. energy: -1.508
local terms energy: -274.856550
where:
bonds (distance) C4'-P energy: -50.976
bonds (distance) P-C4' energy: -57.540
flat angles C4'-P-C4' energy: -60.698
flat angles P-C4'-P energy: -42.505
tors. eta vs tors. theta energy: -63.138
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -773.272673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.272673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.247954 (E_RNA)
where:
Base-Base interactions energy: -508.167
where: short stacking energy: -216.564
Base-Backbone interact. energy: -0.768
local terms energy: -265.313187
where:
bonds (distance) C4'-P energy: -41.229
bonds (distance) P-C4' energy: -67.064
flat angles C4'-P-C4' energy: -70.122
flat angles P-C4'-P energy: -36.488
tors. eta vs tors. theta energy: -50.410
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -1281.279262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.279262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.585215 (E_RNA)
where:
Base-Base interactions energy: -914.944
where: short stacking energy: -370.282
Base-Backbone interact. energy: -0.345
local terms energy: -366.296322
where:
bonds (distance) C4'-P energy: -65.584
bonds (distance) P-C4' energy: -72.247
flat angles C4'-P-C4' energy: -72.679
flat angles P-C4'-P energy: -51.278
tors. eta vs tors. theta energy: -104.509
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -1246.170870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.170870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.664099 (E_RNA)
where:
Base-Base interactions energy: -898.293
where: short stacking energy: -351.085
Base-Backbone interact. energy: -1.901
local terms energy: -346.555545
where:
bonds (distance) C4'-P energy: -63.867
bonds (distance) P-C4' energy: -60.363
flat angles C4'-P-C4' energy: -76.887
flat angles P-C4'-P energy: -56.842
tors. eta vs tors. theta energy: -88.597
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -1162.366810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.366810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.873427 (E_RNA)
where:
Base-Base interactions energy: -824.001
where: short stacking energy: -355.054
Base-Backbone interact. energy: -0.935
local terms energy: -337.937667
where:
bonds (distance) C4'-P energy: -63.829
bonds (distance) P-C4' energy: -58.113
flat angles C4'-P-C4' energy: -70.349
flat angles P-C4'-P energy: -53.131
tors. eta vs tors. theta energy: -92.516
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -1125.594530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.594530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.936433 (E_RNA)
where:
Base-Base interactions energy: -789.519
where: short stacking energy: -323.633
Base-Backbone interact. energy: 1.989
local terms energy: -338.406354
where:
bonds (distance) C4'-P energy: -54.588
bonds (distance) P-C4' energy: -53.833
flat angles C4'-P-C4' energy: -71.657
flat angles P-C4'-P energy: -57.302
tors. eta vs tors. theta energy: -101.026
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -1011.716731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.716731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.313346 (E_RNA)
where:
Base-Base interactions energy: -698.436
where: short stacking energy: -309.770
Base-Backbone interact. energy: -0.468
local terms energy: -313.408936
where:
bonds (distance) C4'-P energy: -57.378
bonds (distance) P-C4' energy: -62.383
flat angles C4'-P-C4' energy: -70.622
flat angles P-C4'-P energy: -44.548
tors. eta vs tors. theta energy: -78.478
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -960.129883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.129883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.186369 (E_RNA)
where:
Base-Base interactions energy: -653.534
where: short stacking energy: -280.395
Base-Backbone interact. energy: -0.951
local terms energy: -306.701395
where:
bonds (distance) C4'-P energy: -55.398
bonds (distance) P-C4' energy: -71.723
flat angles C4'-P-C4' energy: -64.173
flat angles P-C4'-P energy: -41.137
tors. eta vs tors. theta energy: -74.270
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -847.556559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.556559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.136174 (E_RNA)
where:
Base-Base interactions energy: -557.407
where: short stacking energy: -256.854
Base-Backbone interact. energy: -0.669
local terms energy: -291.060380
where:
bonds (distance) C4'-P energy: -45.913
bonds (distance) P-C4' energy: -64.039
flat angles C4'-P-C4' energy: -69.820
flat angles P-C4'-P energy: -44.095
tors. eta vs tors. theta energy: -67.194
Dist. restrs. and SS energy: 1.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -833.851662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.851662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.994675 (E_RNA)
where:
Base-Base interactions energy: -573.138
where: short stacking energy: -234.792
Base-Backbone interact. energy: -0.771
local terms energy: -261.086525
where:
bonds (distance) C4'-P energy: -54.189
bonds (distance) P-C4' energy: -44.595
flat angles C4'-P-C4' energy: -60.561
flat angles P-C4'-P energy: -51.861
tors. eta vs tors. theta energy: -49.882
Dist. restrs. and SS energy: 1.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -800.901439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.901439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.532883 (E_RNA)
where:
Base-Base interactions energy: -521.784
where: short stacking energy: -223.698
Base-Backbone interact. energy: -0.711
local terms energy: -279.037892
where:
bonds (distance) C4'-P energy: -65.626
bonds (distance) P-C4' energy: -51.065
flat angles C4'-P-C4' energy: -62.101
flat angles P-C4'-P energy: -46.747
tors. eta vs tors. theta energy: -53.499
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -756.236813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.236813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.707901 (E_RNA)
where:
Base-Base interactions energy: -527.977
where: short stacking energy: -210.646
Base-Backbone interact. energy: -0.646
local terms energy: -228.085090
where:
bonds (distance) C4'-P energy: -43.015
bonds (distance) P-C4' energy: -55.308
flat angles C4'-P-C4' energy: -36.723
flat angles P-C4'-P energy: -45.738
tors. eta vs tors. theta energy: -47.302
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -1302.984723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.984723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.601051 (E_RNA)
where:
Base-Base interactions energy: -928.013
where: short stacking energy: -382.149
Base-Backbone interact. energy: -1.282
local terms energy: -374.306276
where:
bonds (distance) C4'-P energy: -65.081
bonds (distance) P-C4' energy: -63.884
flat angles C4'-P-C4' energy: -81.344
flat angles P-C4'-P energy: -59.808
tors. eta vs tors. theta energy: -104.189
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -1222.772868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.772868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.283585 (E_RNA)
where:
Base-Base interactions energy: -872.577
where: short stacking energy: -336.562
Base-Backbone interact. energy: -0.585
local terms energy: -350.121560
where:
bonds (distance) C4'-P energy: -69.653
bonds (distance) P-C4' energy: -68.536
flat angles C4'-P-C4' energy: -73.301
flat angles P-C4'-P energy: -50.801
tors. eta vs tors. theta energy: -87.832
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -1184.202991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.202991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.756022 (E_RNA)
where:
Base-Base interactions energy: -835.408
where: short stacking energy: -336.604
Base-Backbone interact. energy: 2.047
local terms energy: -351.394913
where:
bonds (distance) C4'-P energy: -58.106
bonds (distance) P-C4' energy: -70.086
flat angles C4'-P-C4' energy: -69.826
flat angles P-C4'-P energy: -52.456
tors. eta vs tors. theta energy: -100.921
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -1180.520890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.520890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.750957 (E_RNA)
where:
Base-Base interactions energy: -824.922
where: short stacking energy: -332.717
Base-Backbone interact. energy: -1.252
local terms energy: -354.576835
where:
bonds (distance) C4'-P energy: -58.709
bonds (distance) P-C4' energy: -66.765
flat angles C4'-P-C4' energy: -73.060
flat angles P-C4'-P energy: -59.160
tors. eta vs tors. theta energy: -96.883
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -1007.531680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.531680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.361847 (E_RNA)
where:
Base-Base interactions energy: -681.546
where: short stacking energy: -295.146
Base-Backbone interact. energy: -1.576
local terms energy: -325.239956
where:
bonds (distance) C4'-P energy: -60.362
bonds (distance) P-C4' energy: -68.635
flat angles C4'-P-C4' energy: -64.965
flat angles P-C4'-P energy: -45.542
tors. eta vs tors. theta energy: -85.736
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -931.085017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.085017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.936931 (E_RNA)
where:
Base-Base interactions energy: -637.483
where: short stacking energy: -275.908
Base-Backbone interact. energy: -1.294
local terms energy: -293.160666
where:
bonds (distance) C4'-P energy: -53.599
bonds (distance) P-C4' energy: -63.519
flat angles C4'-P-C4' energy: -61.444
flat angles P-C4'-P energy: -41.664
tors. eta vs tors. theta energy: -72.935
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -843.738149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.738149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.661143 (E_RNA)
where:
Base-Base interactions energy: -552.774
where: short stacking energy: -252.503
Base-Backbone interact. energy: -1.021
local terms energy: -290.865923
where:
bonds (distance) C4'-P energy: -62.695
bonds (distance) P-C4' energy: -59.478
flat angles C4'-P-C4' energy: -57.642
flat angles P-C4'-P energy: -38.432
tors. eta vs tors. theta energy: -72.618
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -858.335427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.335427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.041330 (E_RNA)
where:
Base-Base interactions energy: -583.851
where: short stacking energy: -242.701
Base-Backbone interact. energy: 0.327
local terms energy: -275.517721
where:
bonds (distance) C4'-P energy: -48.083
bonds (distance) P-C4' energy: -55.885
flat angles C4'-P-C4' energy: -66.652
flat angles P-C4'-P energy: -40.631
tors. eta vs tors. theta energy: -64.267
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -790.662682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.662682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.895317 (E_RNA)
where:
Base-Base interactions energy: -515.063
where: short stacking energy: -224.049
Base-Backbone interact. energy: -1.470
local terms energy: -276.362394
where:
bonds (distance) C4'-P energy: -59.919
bonds (distance) P-C4' energy: -50.818
flat angles C4'-P-C4' energy: -60.691
flat angles P-C4'-P energy: -52.453
tors. eta vs tors. theta energy: -52.482
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: 10, replica: 7
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -773.851318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.851318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.548181 (E_RNA)
where:
Base-Base interactions energy: -537.609
where: short stacking energy: -215.893
Base-Backbone interact. energy: 0.766
local terms energy: -237.705515
where:
bonds (distance) C4'-P energy: -57.410
bonds (distance) P-C4' energy: -55.696
flat angles C4'-P-C4' energy: -60.362
flat angles P-C4'-P energy: -19.808
tors. eta vs tors. theta energy: -44.429
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -1301.666924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.666924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.019527 (E_RNA)
where:
Base-Base interactions energy: -932.360
where: short stacking energy: -376.784
Base-Backbone interact. energy: -1.644
local terms energy: -368.015483
where:
bonds (distance) C4'-P energy: -67.793
bonds (distance) P-C4' energy: -63.201
flat angles C4'-P-C4' energy: -81.787
flat angles P-C4'-P energy: -53.064
tors. eta vs tors. theta energy: -102.170
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -1229.064647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.064647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.264948 (E_RNA)
where:
Base-Base interactions energy: -872.260
where: short stacking energy: -338.055
Base-Backbone interact. energy: -1.751
local terms energy: -355.253871
where:
bonds (distance) C4'-P energy: -63.536
bonds (distance) P-C4' energy: -67.251
flat angles C4'-P-C4' energy: -82.587
flat angles P-C4'-P energy: -50.551
tors. eta vs tors. theta energy: -91.329
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -1175.027789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.027789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.338760 (E_RNA)
where:
Base-Base interactions energy: -831.549
where: short stacking energy: -339.358
Base-Backbone interact. energy: -1.085
local terms energy: -342.704729
where:
bonds (distance) C4'-P energy: -66.994
bonds (distance) P-C4' energy: -61.775
flat angles C4'-P-C4' energy: -75.367
flat angles P-C4'-P energy: -46.718
tors. eta vs tors. theta energy: -91.851
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -1157.859834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.859834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.246321 (E_RNA)
where:
Base-Base interactions energy: -827.234
where: short stacking energy: -350.155
Base-Backbone interact. energy: 0.896
local terms energy: -331.908295
where:
bonds (distance) C4'-P energy: -57.572
bonds (distance) P-C4' energy: -62.441
flat angles C4'-P-C4' energy: -67.456
flat angles P-C4'-P energy: -45.165
tors. eta vs tors. theta energy: -99.274
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -991.730241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.730241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.574688 (E_RNA)
where:
Base-Base interactions energy: -685.006
where: short stacking energy: -285.523
Base-Backbone interact. energy: -0.190
local terms energy: -307.410880
where:
bonds (distance) C4'-P energy: -58.131
bonds (distance) P-C4' energy: -67.445
flat angles C4'-P-C4' energy: -68.733
flat angles P-C4'-P energy: -41.338
tors. eta vs tors. theta energy: -71.764
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -962.280618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.280618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.478589 (E_RNA)
where:
Base-Base interactions energy: -676.452
where: short stacking energy: -294.249
Base-Backbone interact. energy: -2.393
local terms energy: -284.633361
where:
bonds (distance) C4'-P energy: -61.868
bonds (distance) P-C4' energy: -55.850
flat angles C4'-P-C4' energy: -61.459
flat angles P-C4'-P energy: -31.673
tors. eta vs tors. theta energy: -73.784
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: 7, replica: 6
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -849.488109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.488109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.133193 (E_RNA)
where:
Base-Base interactions energy: -557.984
where: short stacking energy: -249.367
Base-Backbone interact. energy: 3.850
local terms energy: -296.502284
where:
bonds (distance) C4'-P energy: -60.595
bonds (distance) P-C4' energy: -65.500
flat angles C4'-P-C4' energy: -64.606
flat angles P-C4'-P energy: -45.174
tors. eta vs tors. theta energy: -60.627
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -837.414199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.414199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.897365 (E_RNA)
where:
Base-Base interactions energy: -547.305
where: short stacking energy: -223.220
Base-Backbone interact. energy: -0.655
local terms energy: -289.937295
where:
bonds (distance) C4'-P energy: -66.794
bonds (distance) P-C4' energy: -68.778
flat angles C4'-P-C4' energy: -59.223
flat angles P-C4'-P energy: -39.059
tors. eta vs tors. theta energy: -56.085
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -777.946207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.946207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.813602 (E_RNA)
where:
Base-Base interactions energy: -510.814
where: short stacking energy: -217.582
Base-Backbone interact. energy: -0.850
local terms energy: -267.150410
where:
bonds (distance) C4'-P energy: -67.629
bonds (distance) P-C4' energy: -54.577
flat angles C4'-P-C4' energy: -51.506
flat angles P-C4'-P energy: -41.398
tors. eta vs tors. theta energy: -52.041
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -767.610630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.610630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.300859 (E_RNA)
where:
Base-Base interactions energy: -512.471
where: short stacking energy: -221.191
Base-Backbone interact. energy: -1.480
local terms energy: -255.349633
where:
bonds (distance) C4'-P energy: -57.962
bonds (distance) P-C4' energy: -54.292
flat angles C4'-P-C4' energy: -53.447
flat angles P-C4'-P energy: -46.267
tors. eta vs tors. theta energy: -43.382
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: 1, replica: 10
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -1295.757220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.757220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.469337 (E_RNA)
where:
Base-Base interactions energy: -926.606
where: short stacking energy: -365.350
Base-Backbone interact. energy: -1.083
local terms energy: -368.779946
where:
bonds (distance) C4'-P energy: -69.835
bonds (distance) P-C4' energy: -68.907
flat angles C4'-P-C4' energy: -76.313
flat angles P-C4'-P energy: -48.938
tors. eta vs tors. theta energy: -104.788
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -1241.283957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.283957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.516276 (E_RNA)
where:
Base-Base interactions energy: -870.023
where: short stacking energy: -339.137
Base-Backbone interact. energy: -2.533
local terms energy: -368.960575
where:
bonds (distance) C4'-P energy: -67.912
bonds (distance) P-C4' energy: -74.313
flat angles C4'-P-C4' energy: -78.647
flat angles P-C4'-P energy: -52.626
tors. eta vs tors. theta energy: -95.463
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -1171.752456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.752456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.516709 (E_RNA)
where:
Base-Base interactions energy: -806.868
where: short stacking energy: -335.840
Base-Backbone interact. energy: -1.027
local terms energy: -364.621039
where:
bonds (distance) C4'-P energy: -66.738
bonds (distance) P-C4' energy: -69.712
flat angles C4'-P-C4' energy: -75.582
flat angles P-C4'-P energy: -57.656
tors. eta vs tors. theta energy: -94.933
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -1163.167306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.167306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.441527 (E_RNA)
where:
Base-Base interactions energy: -823.759
where: short stacking energy: -344.070
Base-Backbone interact. energy: -1.197
local terms energy: -338.486067
where:
bonds (distance) C4'-P energy: -51.244
bonds (distance) P-C4' energy: -67.084
flat angles C4'-P-C4' energy: -68.956
flat angles P-C4'-P energy: -48.112
tors. eta vs tors. theta energy: -103.090
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -994.051531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.051531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.037808 (E_RNA)
where:
Base-Base interactions energy: -677.708
where: short stacking energy: -289.365
Base-Backbone interact. energy: -2.018
local terms energy: -316.312420
where:
bonds (distance) C4'-P energy: -59.847
bonds (distance) P-C4' energy: -66.150
flat angles C4'-P-C4' energy: -71.729
flat angles P-C4'-P energy: -44.533
tors. eta vs tors. theta energy: -74.053
Dist. restrs. and SS energy: 1.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -952.137741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.137741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.952726 (E_RNA)
where:
Base-Base interactions energy: -652.468
where: short stacking energy: -275.472
Base-Backbone interact. energy: -1.917
local terms energy: -298.567828
where:
bonds (distance) C4'-P energy: -63.274
bonds (distance) P-C4' energy: -54.666
flat angles C4'-P-C4' energy: -62.962
flat angles P-C4'-P energy: -48.764
tors. eta vs tors. theta energy: -68.902
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -855.017148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.017148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.245962 (E_RNA)
where:
Base-Base interactions energy: -575.949
where: short stacking energy: -249.584
Base-Backbone interact. energy: -1.313
local terms energy: -277.983863
where:
bonds (distance) C4'-P energy: -46.912
bonds (distance) P-C4' energy: -65.383
flat angles C4'-P-C4' energy: -54.198
flat angles P-C4'-P energy: -46.861
tors. eta vs tors. theta energy: -64.629
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -870.701758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.701758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.968695 (E_RNA)
where:
Base-Base interactions energy: -588.756
where: short stacking energy: -259.391
Base-Backbone interact. energy: 2.160
local terms energy: -287.285756
where:
bonds (distance) C4'-P energy: -48.820
bonds (distance) P-C4' energy: -61.256
flat angles C4'-P-C4' energy: -64.720
flat angles P-C4'-P energy: -55.397
tors. eta vs tors. theta energy: -57.092
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.913 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -766.453900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.453900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.045923 (E_RNA)
where:
Base-Base interactions energy: -529.708
where: short stacking energy: -225.081
Base-Backbone interact. energy: 1.127
local terms energy: -238.464626
where:
bonds (distance) C4'-P energy: -40.787
bonds (distance) P-C4' energy: -55.725
flat angles C4'-P-C4' energy: -53.536
flat angles P-C4'-P energy: -49.315
tors. eta vs tors. theta energy: -39.101
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -768.070208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.070208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.771419 (E_RNA)
where:
Base-Base interactions energy: -517.466
where: short stacking energy: -219.502
Base-Backbone interact. energy: 0.248
local terms energy: -251.553721
where:
bonds (distance) C4'-P energy: -59.948
bonds (distance) P-C4' energy: -41.397
flat angles C4'-P-C4' energy: -53.787
flat angles P-C4'-P energy: -46.738
tors. eta vs tors. theta energy: -49.683
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -1292.784956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.784956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.927709 (E_RNA)
where:
Base-Base interactions energy: -924.565
where: short stacking energy: -380.341
Base-Backbone interact. energy: -2.191
local terms energy: -366.171319
where:
bonds (distance) C4'-P energy: -61.540
bonds (distance) P-C4' energy: -67.946
flat angles C4'-P-C4' energy: -81.102
flat angles P-C4'-P energy: -50.952
tors. eta vs tors. theta energy: -104.631
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -1253.733533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.733533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.982718 (E_RNA)
where:
Base-Base interactions energy: -895.645
where: short stacking energy: -363.129
Base-Backbone interact. energy: -3.364
local terms energy: -355.293389
where:
bonds (distance) C4'-P energy: -67.215
bonds (distance) P-C4' energy: -63.077
flat angles C4'-P-C4' energy: -73.115
flat angles P-C4'-P energy: -52.984
tors. eta vs tors. theta energy: -98.902
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -1166.445533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.445533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.939712 (E_RNA)
where:
Base-Base interactions energy: -834.750
where: short stacking energy: -350.066
Base-Backbone interact. energy: -0.448
local terms energy: -331.741784
where:
bonds (distance) C4'-P energy: -55.604
bonds (distance) P-C4' energy: -60.229
flat angles C4'-P-C4' energy: -76.822
flat angles P-C4'-P energy: -46.211
tors. eta vs tors. theta energy: -92.876
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -1157.526134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.526134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.755705 (E_RNA)
where:
Base-Base interactions energy: -816.637
where: short stacking energy: -336.938
Base-Backbone interact. energy: -3.001
local terms energy: -338.118635
where:
bonds (distance) C4'-P energy: -61.663
bonds (distance) P-C4' energy: -69.000
flat angles C4'-P-C4' energy: -64.788
flat angles P-C4'-P energy: -50.950
tors. eta vs tors. theta energy: -91.717
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -1026.382269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.382269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.867834 (E_RNA)
where:
Base-Base interactions energy: -720.551
where: short stacking energy: -284.622
Base-Backbone interact. energy: 0.789
local terms energy: -307.105941
where:
bonds (distance) C4'-P energy: -59.771
bonds (distance) P-C4' energy: -52.679
flat angles C4'-P-C4' energy: -75.386
flat angles P-C4'-P energy: -39.052
tors. eta vs tors. theta energy: -80.218
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 488
Temperature: 1.150000
Total energy: -985.482452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.482452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.161253 (E_RNA)
where:
Base-Base interactions energy: -670.861
where: short stacking energy: -266.243
Base-Backbone interact. energy: -0.885
local terms energy: -314.415913
where:
bonds (distance) C4'-P energy: -61.636
bonds (distance) P-C4' energy: -62.192
flat angles C4'-P-C4' energy: -66.982
flat angles P-C4'-P energy: -50.945
tors. eta vs tors. theta energy: -72.662
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -845.643826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.643826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.020578 (E_RNA)
where:
Base-Base interactions energy: -550.644
where: short stacking energy: -230.186
Base-Backbone interact. energy: -0.553
local terms energy: -294.823115
where:
bonds (distance) C4'-P energy: -65.005
bonds (distance) P-C4' energy: -60.176
flat angles C4'-P-C4' energy: -63.142
flat angles P-C4'-P energy: -38.354
tors. eta vs tors. theta energy: -68.146
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -829.055156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.055156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.961881 (E_RNA)
where:
Base-Base interactions energy: -557.466
where: short stacking energy: -237.508
Base-Backbone interact. energy: 0.097
local terms energy: -272.593405
where:
bonds (distance) C4'-P energy: -54.132
bonds (distance) P-C4' energy: -48.808
flat angles C4'-P-C4' energy: -69.731
flat angles P-C4'-P energy: -41.324
tors. eta vs tors. theta energy: -58.598
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -786.893026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.893026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.985352 (E_RNA)
where:
Base-Base interactions energy: -504.230
where: short stacking energy: -207.787
Base-Backbone interact. energy: 1.088
local terms energy: -284.843584
where:
bonds (distance) C4'-P energy: -60.520
bonds (distance) P-C4' energy: -60.669
flat angles C4'-P-C4' energy: -59.830
flat angles P-C4'-P energy: -43.696
tors. eta vs tors. theta energy: -60.128
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -785.790801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.790801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.205070 (E_RNA)
where:
Base-Base interactions energy: -536.853
where: short stacking energy: -232.411
Base-Backbone interact. energy: -0.363
local terms energy: -248.988788
where:
bonds (distance) C4'-P energy: -34.706
bonds (distance) P-C4' energy: -61.503
flat angles C4'-P-C4' energy: -56.834
flat angles P-C4'-P energy: -38.002
tors. eta vs tors. theta energy: -57.943
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -1288.383329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.383329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.544751 (E_RNA)
where:
Base-Base interactions energy: -908.229
where: short stacking energy: -375.548
Base-Backbone interact. energy: -0.319
local terms energy: -381.355209
where:
bonds (distance) C4'-P energy: -66.487
bonds (distance) P-C4' energy: -72.264
flat angles C4'-P-C4' energy: -80.403
flat angles P-C4'-P energy: -55.114
tors. eta vs tors. theta energy: -107.087
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -1243.876432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.876432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.298346 (E_RNA)
where:
Base-Base interactions energy: -888.280
where: short stacking energy: -343.598
Base-Backbone interact. energy: 4.590
local terms energy: -360.608475
where:
bonds (distance) C4'-P energy: -67.149
bonds (distance) P-C4' energy: -76.681
flat angles C4'-P-C4' energy: -77.204
flat angles P-C4'-P energy: -50.059
tors. eta vs tors. theta energy: -89.515
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -1167.674907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.674907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.878192 (E_RNA)
where:
Base-Base interactions energy: -825.009
where: short stacking energy: -348.901
Base-Backbone interact. energy: -0.976
local terms energy: -341.893159
where:
bonds (distance) C4'-P energy: -57.809
bonds (distance) P-C4' energy: -68.232
flat angles C4'-P-C4' energy: -70.404
flat angles P-C4'-P energy: -48.419
tors. eta vs tors. theta energy: -97.030
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -1177.995131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.995131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.355959 (E_RNA)
where:
Base-Base interactions energy: -823.459
where: short stacking energy: -343.223
Base-Backbone interact. energy: -1.302
local terms energy: -353.594777
where:
bonds (distance) C4'-P energy: -65.070
bonds (distance) P-C4' energy: -62.556
flat angles C4'-P-C4' energy: -77.237
flat angles P-C4'-P energy: -46.242
tors. eta vs tors. theta energy: -102.489
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -1014.448768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.448768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.773655 (E_RNA)
where:
Base-Base interactions energy: -691.032
where: short stacking energy: -293.567
Base-Backbone interact. energy: -0.774
local terms energy: -323.295697
where:
bonds (distance) C4'-P energy: -57.263
bonds (distance) P-C4' energy: -53.911
flat angles C4'-P-C4' energy: -76.164
flat angles P-C4'-P energy: -53.735
tors. eta vs tors. theta energy: -82.223
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -964.633261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.633261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.540024 (E_RNA)
where:
Base-Base interactions energy: -670.805
where: short stacking energy: -280.163
Base-Backbone interact. energy: -1.369
local terms energy: -293.365848
where:
bonds (distance) C4'-P energy: -53.953
bonds (distance) P-C4' energy: -57.925
flat angles C4'-P-C4' energy: -71.992
flat angles P-C4'-P energy: -45.373
tors. eta vs tors. theta energy: -64.122
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -822.283349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.283349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.346401 (E_RNA)
where:
Base-Base interactions energy: -543.235
where: short stacking energy: -242.382
Base-Backbone interact. energy: 0.414
local terms energy: -280.525212
where:
bonds (distance) C4'-P energy: -54.495
bonds (distance) P-C4' energy: -64.847
flat angles C4'-P-C4' energy: -64.459
flat angles P-C4'-P energy: -36.858
tors. eta vs tors. theta energy: -59.867
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: 8, replica: 1
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -833.536331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.536331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.561733 (E_RNA)
where:
Base-Base interactions energy: -539.419
where: short stacking energy: -240.115
Base-Backbone interact. energy: -0.802
local terms energy: -294.340170
where:
bonds (distance) C4'-P energy: -62.355
bonds (distance) P-C4' energy: -63.267
flat angles C4'-P-C4' energy: -70.674
flat angles P-C4'-P energy: -42.758
tors. eta vs tors. theta energy: -55.286
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -821.995653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.995653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.459152 (E_RNA)
where:
Base-Base interactions energy: -564.558
where: short stacking energy: -245.534
Base-Backbone interact. energy: -0.186
local terms energy: -257.714562
where:
bonds (distance) C4'-P energy: -51.400
bonds (distance) P-C4' energy: -53.053
flat angles C4'-P-C4' energy: -59.394
flat angles P-C4'-P energy: -31.553
tors. eta vs tors. theta energy: -62.314
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -771.266933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.266933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.747834 (E_RNA)
where:
Base-Base interactions energy: -530.145
where: short stacking energy: -229.470
Base-Backbone interact. energy: -0.851
local terms energy: -240.751604
where:
bonds (distance) C4'-P energy: -43.545
bonds (distance) P-C4' energy: -63.698
flat angles C4'-P-C4' energy: -55.234
flat angles P-C4'-P energy: -35.295
tors. eta vs tors. theta energy: -42.978
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -1286.679651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.679651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.893292 (E_RNA)
where:
Base-Base interactions energy: -906.025
where: short stacking energy: -379.671
Base-Backbone interact. energy: 2.381
local terms energy: -383.249236
where:
bonds (distance) C4'-P energy: -64.668
bonds (distance) P-C4' energy: -73.846
flat angles C4'-P-C4' energy: -76.304
flat angles P-C4'-P energy: -55.168
tors. eta vs tors. theta energy: -113.263
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -1251.782675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.782675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.313873 (E_RNA)
where:
Base-Base interactions energy: -895.271
where: short stacking energy: -352.471
Base-Backbone interact. energy: -1.661
local terms energy: -355.381154
where:
bonds (distance) C4'-P energy: -68.642
bonds (distance) P-C4' energy: -62.283
flat angles C4'-P-C4' energy: -77.297
flat angles P-C4'-P energy: -53.642
tors. eta vs tors. theta energy: -93.517
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -1178.917859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.917859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.475185 (E_RNA)
where:
Base-Base interactions energy: -836.969
where: short stacking energy: -357.381
Base-Backbone interact. energy: -2.542
local terms energy: -339.963613
where:
bonds (distance) C4'-P energy: -54.150
bonds (distance) P-C4' energy: -60.910
flat angles C4'-P-C4' energy: -69.392
flat angles P-C4'-P energy: -51.356
tors. eta vs tors. theta energy: -104.156
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -1149.400285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.400285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.612454 (E_RNA)
where:
Base-Base interactions energy: -795.137
where: short stacking energy: -338.881
Base-Backbone interact. energy: -2.425
local terms energy: -352.049723
where:
bonds (distance) C4'-P energy: -65.494
bonds (distance) P-C4' energy: -73.431
flat angles C4'-P-C4' energy: -70.527
flat angles P-C4'-P energy: -49.954
tors. eta vs tors. theta energy: -92.644
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -1046.244576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.244576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.931361 (E_RNA)
where:
Base-Base interactions energy: -733.741
where: short stacking energy: -309.951
Base-Backbone interact. energy: 0.224
local terms energy: -313.413884
where:
bonds (distance) C4'-P energy: -59.287
bonds (distance) P-C4' energy: -59.021
flat angles C4'-P-C4' energy: -68.176
flat angles P-C4'-P energy: -45.363
tors. eta vs tors. theta energy: -81.568
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -967.940213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.940213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.885342 (E_RNA)
where:
Base-Base interactions energy: -653.945
where: short stacking energy: -287.409
Base-Backbone interact. energy: -0.083
local terms energy: -314.857328
where:
bonds (distance) C4'-P energy: -66.813
bonds (distance) P-C4' energy: -67.732
flat angles C4'-P-C4' energy: -63.511
flat angles P-C4'-P energy: -47.550
tors. eta vs tors. theta energy: -69.251
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -839.309422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.309422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.680167 (E_RNA)
where:
Base-Base interactions energy: -568.618
where: short stacking energy: -254.995
Base-Backbone interact. energy: -0.713
local terms energy: -270.349130
where:
bonds (distance) C4'-P energy: -56.513
bonds (distance) P-C4' energy: -54.511
flat angles C4'-P-C4' energy: -57.901
flat angles P-C4'-P energy: -34.202
tors. eta vs tors. theta energy: -67.222
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -813.062566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.062566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.370936 (E_RNA)
where:
Base-Base interactions energy: -544.162
where: short stacking energy: -230.162
Base-Backbone interact. energy: 1.622
local terms energy: -270.830868
where:
bonds (distance) C4'-P energy: -55.014
bonds (distance) P-C4' energy: -60.025
flat angles C4'-P-C4' energy: -63.128
flat angles P-C4'-P energy: -40.721
tors. eta vs tors. theta energy: -51.943
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -770.097850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.097850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.362237 (E_RNA)
where:
Base-Base interactions energy: -501.568
where: short stacking energy: -220.054
Base-Backbone interact. energy: -1.012
local terms energy: -268.782346
where:
bonds (distance) C4'-P energy: -55.011
bonds (distance) P-C4' energy: -67.076
flat angles C4'-P-C4' energy: -64.123
flat angles P-C4'-P energy: -29.211
tors. eta vs tors. theta energy: -53.360
Dist. restrs. and SS energy: 1.264 (S_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: 490
Temperature: 1.350000
Total energy: -744.209718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.209718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.229012 (E_RNA)
where:
Base-Base interactions energy: -479.117
where: short stacking energy: -207.360
Base-Backbone interact. energy: -0.507
local terms energy: -266.526577
where:
bonds (distance) C4'-P energy: -59.992
bonds (distance) P-C4' energy: -61.943
flat angles C4'-P-C4' energy: -52.781
flat angles P-C4'-P energy: -48.873
tors. eta vs tors. theta energy: -42.937
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -1297.170914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.170914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.401249 (E_RNA)
where:
Base-Base interactions energy: -921.534
where: short stacking energy: -385.625
Base-Backbone interact. energy: -0.645
local terms energy: -375.229442
where:
bonds (distance) C4'-P energy: -60.169
bonds (distance) P-C4' energy: -74.341
flat angles C4'-P-C4' energy: -74.678
flat angles P-C4'-P energy: -56.280
tors. eta vs tors. theta energy: -109.761
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -1240.898167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.898167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.144528 (E_RNA)
where:
Base-Base interactions energy: -890.933
where: short stacking energy: -348.878
Base-Backbone interact. energy: -2.349
local terms energy: -347.862340
where:
bonds (distance) C4'-P energy: -60.729
bonds (distance) P-C4' energy: -65.937
flat angles C4'-P-C4' energy: -72.893
flat angles P-C4'-P energy: -49.638
tors. eta vs tors. theta energy: -98.666
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -1166.073157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.073157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.662629 (E_RNA)
where:
Base-Base interactions energy: -819.406
where: short stacking energy: -351.149
Base-Backbone interact. energy: -2.239
local terms energy: -345.017655
where:
bonds (distance) C4'-P energy: -64.408
bonds (distance) P-C4' energy: -68.139
flat angles C4'-P-C4' energy: -76.149
flat angles P-C4'-P energy: -42.592
tors. eta vs tors. theta energy: -93.729
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 491
Temperature: 1.050000
Total energy: -1156.152296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.152296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.524920 (E_RNA)
where:
Base-Base interactions energy: -824.217
where: short stacking energy: -325.385
Base-Backbone interact. energy: 8.448
local terms energy: -340.755956
where:
bonds (distance) C4'-P energy: -60.644
bonds (distance) P-C4' energy: -69.950
flat angles C4'-P-C4' energy: -67.052
flat angles P-C4'-P energy: -46.304
tors. eta vs tors. theta energy: -96.806
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: 5, replica: 9
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -1059.634881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.634881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.640318 (E_RNA)
where:
Base-Base interactions energy: -723.285
where: short stacking energy: -325.460
Base-Backbone interact. energy: 0.042
local terms energy: -337.397141
where:
bonds (distance) C4'-P energy: -55.287
bonds (distance) P-C4' energy: -68.213
flat angles C4'-P-C4' energy: -69.600
flat angles P-C4'-P energy: -47.689
tors. eta vs tors. theta energy: -96.608
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -969.707287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.707287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.676598 (E_RNA)
where:
Base-Base interactions energy: -657.591
where: short stacking energy: -287.146
Base-Backbone interact. energy: -1.142
local terms energy: -311.943509
where:
bonds (distance) C4'-P energy: -61.131
bonds (distance) P-C4' energy: -61.216
flat angles C4'-P-C4' energy: -74.059
flat angles P-C4'-P energy: -39.922
tors. eta vs tors. theta energy: -75.615
Dist. restrs. and SS energy: 0.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 491
Temperature: 1.200000
Total energy: -833.251921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.251921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.475897 (E_RNA)
where:
Base-Base interactions energy: -550.772
where: short stacking energy: -227.875
Base-Backbone interact. energy: -0.878
local terms energy: -282.826198
where:
bonds (distance) C4'-P energy: -56.105
bonds (distance) P-C4' energy: -61.462
flat angles C4'-P-C4' energy: -63.772
flat angles P-C4'-P energy: -42.755
tors. eta vs tors. theta energy: -58.733
Dist. restrs. and SS energy: 1.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -801.679847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.679847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.038209 (E_RNA)
where:
Base-Base interactions energy: -521.240
where: short stacking energy: -226.761
Base-Backbone interact. energy: -0.791
local terms energy: -280.006218
where:
bonds (distance) C4'-P energy: -61.712
bonds (distance) P-C4' energy: -62.286
flat angles C4'-P-C4' energy: -68.487
flat angles P-C4'-P energy: -32.892
tors. eta vs tors. theta energy: -54.629
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -774.736853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.736853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.203308 (E_RNA)
where:
Base-Base interactions energy: -527.885
where: short stacking energy: -231.820
Base-Backbone interact. energy: -0.655
local terms energy: -247.663261
where:
bonds (distance) C4'-P energy: -53.172
bonds (distance) P-C4' energy: -51.899
flat angles C4'-P-C4' energy: -48.666
flat angles P-C4'-P energy: -38.089
tors. eta vs tors. theta energy: -55.837
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: 10, replica: 8
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -759.690389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.690389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.700996 (E_RNA)
where:
Base-Base interactions energy: -507.222
where: short stacking energy: -218.631
Base-Backbone interact. energy: 0.876
local terms energy: -255.354906
where:
bonds (distance) C4'-P energy: -57.379
bonds (distance) P-C4' energy: -52.406
flat angles C4'-P-C4' energy: -59.917
flat angles P-C4'-P energy: -40.598
tors. eta vs tors. theta energy: -45.055
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: 1, replica: 10
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -1280.446342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.446342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.753281 (E_RNA)
where:
Base-Base interactions energy: -909.025
where: short stacking energy: -366.413
Base-Backbone interact. energy: -1.183
local terms energy: -370.545004
where:
bonds (distance) C4'-P energy: -66.838
bonds (distance) P-C4' energy: -67.973
flat angles C4'-P-C4' energy: -81.760
flat angles P-C4'-P energy: -50.773
tors. eta vs tors. theta energy: -103.200
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 492
Temperature: 0.950000
Total energy: -1265.966203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.966203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.392819 (E_RNA)
where:
Base-Base interactions energy: -915.815
where: short stacking energy: -359.393
Base-Backbone interact. energy: -0.162
local terms energy: -350.415681
where:
bonds (distance) C4'-P energy: -70.569
bonds (distance) P-C4' energy: -64.629
flat angles C4'-P-C4' energy: -77.914
flat angles P-C4'-P energy: -45.965
tors. eta vs tors. theta energy: -91.339
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 492
Temperature: 1.000000
Total energy: -1164.456607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.456607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.376970 (E_RNA)
where:
Base-Base interactions energy: -815.654
where: short stacking energy: -335.909
Base-Backbone interact. energy: -0.386
local terms energy: -349.336716
where:
bonds (distance) C4'-P energy: -62.220
bonds (distance) P-C4' energy: -58.444
flat angles C4'-P-C4' energy: -70.415
flat angles P-C4'-P energy: -58.006
tors. eta vs tors. theta energy: -100.252
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 492
Temperature: 1.050000
Total energy: -1142.038076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.038076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.894270 (E_RNA)
where:
Base-Base interactions energy: -810.421
where: short stacking energy: -316.847
Base-Backbone interact. energy: -0.583
local terms energy: -331.890277
where:
bonds (distance) C4'-P energy: -48.518
bonds (distance) P-C4' energy: -63.904
flat angles C4'-P-C4' energy: -79.289
flat angles P-C4'-P energy: -47.917
tors. eta vs tors. theta energy: -92.262
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 492
Temperature: 1.100000
Total energy: -1028.635589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.635589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.439788 (E_RNA)
where:
Base-Base interactions energy: -702.444
where: short stacking energy: -298.574
Base-Backbone interact. energy: -2.075
local terms energy: -324.920253
where:
bonds (distance) C4'-P energy: -51.367
bonds (distance) P-C4' energy: -67.566
flat angles C4'-P-C4' energy: -70.934
flat angles P-C4'-P energy: -53.028
tors. eta vs tors. theta energy: -82.025
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 492
Temperature: 1.150000
Total energy: -965.780607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.780607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.954275 (E_RNA)
where:
Base-Base interactions energy: -654.988
where: short stacking energy: -288.488
Base-Backbone interact. energy: -0.415
local terms energy: -311.551227
where:
bonds (distance) C4'-P energy: -57.871
bonds (distance) P-C4' energy: -56.634
flat angles C4'-P-C4' energy: -68.071
flat angles P-C4'-P energy: -52.597
tors. eta vs tors. theta energy: -76.378
Dist. restrs. and SS energy: 1.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -838.200923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.200923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.113384 (E_RNA)
where:
Base-Base interactions energy: -578.923
where: short stacking energy: -262.963
Base-Backbone interact. energy: -0.760
local terms energy: -259.430739
where:
bonds (distance) C4'-P energy: -53.373
bonds (distance) P-C4' energy: -54.058
flat angles C4'-P-C4' energy: -51.312
flat angles P-C4'-P energy: -44.905
tors. eta vs tors. theta energy: -55.783
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -797.414031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.414031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.199374 (E_RNA)
where:
Base-Base interactions energy: -565.460
where: short stacking energy: -236.362
Base-Backbone interact. energy: -0.012
local terms energy: -232.727789
where:
bonds (distance) C4'-P energy: -45.319
bonds (distance) P-C4' energy: -43.936
flat angles C4'-P-C4' energy: -50.342
flat angles P-C4'-P energy: -32.691
tors. eta vs tors. theta energy: -60.440
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 492
Temperature: 1.300000
Total energy: -772.064931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.064931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.864012 (E_RNA)
where:
Base-Base interactions energy: -508.524
where: short stacking energy: -214.505
Base-Backbone interact. energy: -0.549
local terms energy: -263.790266
where:
bonds (distance) C4'-P energy: -54.957
bonds (distance) P-C4' energy: -52.892
flat angles C4'-P-C4' energy: -61.238
flat angles P-C4'-P energy: -46.286
tors. eta vs tors. theta energy: -48.417
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -756.910868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.910868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.850818 (E_RNA)
where:
Base-Base interactions energy: -525.119
where: short stacking energy: -219.167
Base-Backbone interact. energy: 1.703
local terms energy: -234.434646
where:
bonds (distance) C4'-P energy: -50.483
bonds (distance) P-C4' energy: -44.622
flat angles C4'-P-C4' energy: -53.336
flat angles P-C4'-P energy: -38.586
tors. eta vs tors. theta energy: -47.408
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -1297.897731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.897731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.335298 (E_RNA)
where:
Base-Base interactions energy: -915.162
where: short stacking energy: -375.416
Base-Backbone interact. energy: -1.519
local terms energy: -381.654990
where:
bonds (distance) C4'-P energy: -71.243
bonds (distance) P-C4' energy: -63.214
flat angles C4'-P-C4' energy: -81.146
flat angles P-C4'-P energy: -57.882
tors. eta vs tors. theta energy: -108.170
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 493
Temperature: 0.950000
Total energy: -1256.610077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.610077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.856411 (E_RNA)
where:
Base-Base interactions energy: -903.759
where: short stacking energy: -352.814
Base-Backbone interact. energy: -1.435
local terms energy: -351.662975
where:
bonds (distance) C4'-P energy: -59.935
bonds (distance) P-C4' energy: -67.038
flat angles C4'-P-C4' energy: -76.970
flat angles P-C4'-P energy: -53.985
tors. eta vs tors. theta energy: -93.735
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 493
Temperature: 1.000000
Total energy: -1153.517032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.517032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.881018 (E_RNA)
where:
Base-Base interactions energy: -816.654
where: short stacking energy: -334.493
Base-Backbone interact. energy: -0.946
local terms energy: -336.281119
where:
bonds (distance) C4'-P energy: -53.720
bonds (distance) P-C4' energy: -64.319
flat angles C4'-P-C4' energy: -73.719
flat angles P-C4'-P energy: -47.485
tors. eta vs tors. theta energy: -97.039
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 493
Temperature: 1.050000
Total energy: -1141.528188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.528188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.897092 (E_RNA)
where:
Base-Base interactions energy: -799.492
where: short stacking energy: -327.858
Base-Backbone interact. energy: 2.545
local terms energy: -344.949744
where:
bonds (distance) C4'-P energy: -56.971
bonds (distance) P-C4' energy: -68.384
flat angles C4'-P-C4' energy: -73.182
flat angles P-C4'-P energy: -46.398
tors. eta vs tors. theta energy: -100.015
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 493
Temperature: 1.100000
Total energy: -1038.538523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.538523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.311569 (E_RNA)
where:
Base-Base interactions energy: -706.677
where: short stacking energy: -288.618
Base-Backbone interact. energy: -0.751
local terms energy: -331.883919
where:
bonds (distance) C4'-P energy: -63.232
bonds (distance) P-C4' energy: -71.834
flat angles C4'-P-C4' energy: -69.710
flat angles P-C4'-P energy: -50.392
tors. eta vs tors. theta energy: -76.716
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 493
Temperature: 1.150000
Total energy: -993.867032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.867032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.458902 (E_RNA)
where:
Base-Base interactions energy: -679.244
where: short stacking energy: -300.893
Base-Backbone interact. energy: -0.751
local terms energy: -314.464604
where:
bonds (distance) C4'-P energy: -54.833
bonds (distance) P-C4' energy: -61.419
flat angles C4'-P-C4' energy: -72.186
flat angles P-C4'-P energy: -48.998
tors. eta vs tors. theta energy: -77.029
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 493
Temperature: 1.200000
Total energy: -840.888629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.888629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.368492 (E_RNA)
where:
Base-Base interactions energy: -556.228
where: short stacking energy: -244.718
Base-Backbone interact. energy: 0.871
local terms energy: -288.011045
where:
bonds (distance) C4'-P energy: -61.138
bonds (distance) P-C4' energy: -57.363
flat angles C4'-P-C4' energy: -64.033
flat angles P-C4'-P energy: -32.871
tors. eta vs tors. theta energy: -72.606
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: 8, replica: 7
=====================================
Write number: 493
Temperature: 1.250000
Total energy: -796.933952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.933952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.397261 (E_RNA)
where:
Base-Base interactions energy: -542.594
where: short stacking energy: -232.004
Base-Backbone interact. energy: 5.050
local terms energy: -259.853292
where:
bonds (distance) C4'-P energy: -53.895
bonds (distance) P-C4' energy: -62.110
flat angles C4'-P-C4' energy: -61.333
flat angles P-C4'-P energy: -35.690
tors. eta vs tors. theta energy: -46.826
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 493
Temperature: 1.300000
Total energy: -776.988047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.988047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.627049 (E_RNA)
where:
Base-Base interactions energy: -526.269
where: short stacking energy: -218.289
Base-Backbone interact. energy: 0.507
local terms energy: -252.723578
where:
bonds (distance) C4'-P energy: -45.644
bonds (distance) P-C4' energy: -55.244
flat angles C4'-P-C4' energy: -57.092
flat angles P-C4'-P energy: -38.603
tors. eta vs tors. theta energy: -56.141
Dist. restrs. and SS energy: 0.639 (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: 8
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -773.467635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.467635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.943875 (E_RNA)
where:
Base-Base interactions energy: -523.838
where: short stacking energy: -214.653
Base-Backbone interact. energy: -2.618
local terms energy: -247.488256
where:
bonds (distance) C4'-P energy: -54.990
bonds (distance) P-C4' energy: -45.997
flat angles C4'-P-C4' energy: -59.232
flat angles P-C4'-P energy: -43.556
tors. eta vs tors. theta energy: -43.713
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -1281.783044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.783044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.535852 (E_RNA)
where:
Base-Base interactions energy: -915.046
where: short stacking energy: -384.098
Base-Backbone interact. energy: -0.056
local terms energy: -368.064309
where:
bonds (distance) C4'-P energy: -63.565
bonds (distance) P-C4' energy: -65.040
flat angles C4'-P-C4' energy: -82.996
flat angles P-C4'-P energy: -50.812
tors. eta vs tors. theta energy: -105.651
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 494
Temperature: 0.950000
Total energy: -1265.859717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.859717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.177631 (E_RNA)
where:
Base-Base interactions energy: -884.583
where: short stacking energy: -352.589
Base-Backbone interact. energy: -0.660
local terms energy: -380.934354
where:
bonds (distance) C4'-P energy: -68.463
bonds (distance) P-C4' energy: -78.071
flat angles C4'-P-C4' energy: -78.848
flat angles P-C4'-P energy: -54.058
tors. eta vs tors. theta energy: -101.494
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 494
Temperature: 1.000000
Total energy: -1209.046029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.046029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.574198 (E_RNA)
where:
Base-Base interactions energy: -849.688
where: short stacking energy: -351.965
Base-Backbone interact. energy: -1.066
local terms energy: -358.820939
where:
bonds (distance) C4'-P energy: -59.154
bonds (distance) P-C4' energy: -67.079
flat angles C4'-P-C4' energy: -77.732
flat angles P-C4'-P energy: -56.214
tors. eta vs tors. theta energy: -98.642
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 494
Temperature: 1.050000
Total energy: -1140.380768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.380768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.657642 (E_RNA)
where:
Base-Base interactions energy: -803.213
where: short stacking energy: -328.115
Base-Backbone interact. energy: -0.440
local terms energy: -337.004861
where:
bonds (distance) C4'-P energy: -57.239
bonds (distance) P-C4' energy: -65.786
flat angles C4'-P-C4' energy: -76.166
flat angles P-C4'-P energy: -44.498
tors. eta vs tors. theta energy: -93.315
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 494
Temperature: 1.100000
Total energy: -1015.597239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.597239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.086211 (E_RNA)
where:
Base-Base interactions energy: -704.512
where: short stacking energy: -302.394
Base-Backbone interact. energy: -2.098
local terms energy: -309.476589
where:
bonds (distance) C4'-P energy: -61.490
bonds (distance) P-C4' energy: -61.598
flat angles C4'-P-C4' energy: -61.024
flat angles P-C4'-P energy: -40.181
tors. eta vs tors. theta energy: -85.184
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 494
Temperature: 1.150000
Total energy: -990.917918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.917918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.777822 (E_RNA)
where:
Base-Base interactions energy: -670.350
where: short stacking energy: -280.467
Base-Backbone interact. energy: -0.649
local terms energy: -320.778767
where:
bonds (distance) C4'-P energy: -59.910
bonds (distance) P-C4' energy: -57.771
flat angles C4'-P-C4' energy: -68.062
flat angles P-C4'-P energy: -53.635
tors. eta vs tors. theta energy: -81.401
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 494
Temperature: 1.200000
Total energy: -843.056347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.056347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.759117 (E_RNA)
where:
Base-Base interactions energy: -549.740
where: short stacking energy: -248.891
Base-Backbone interact. energy: -1.239
local terms energy: -292.780131
where:
bonds (distance) C4'-P energy: -65.826
bonds (distance) P-C4' energy: -55.054
flat angles C4'-P-C4' energy: -68.311
flat angles P-C4'-P energy: -37.366
tors. eta vs tors. theta energy: -66.222
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 494
Temperature: 1.250000
Total energy: -804.861099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.861099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.223135 (E_RNA)
where:
Base-Base interactions energy: -558.129
where: short stacking energy: -250.356
Base-Backbone interact. energy: 0.417
local terms energy: -247.511258
where:
bonds (distance) C4'-P energy: -34.680
bonds (distance) P-C4' energy: -52.586
flat angles C4'-P-C4' energy: -62.334
flat angles P-C4'-P energy: -37.224
tors. eta vs tors. theta energy: -60.687
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 494
Temperature: 1.300000
Total energy: -766.267471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.267471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.834181 (E_RNA)
where:
Base-Base interactions energy: -511.250
where: short stacking energy: -218.818
Base-Backbone interact. energy: 2.366
local terms energy: -258.006437
where:
bonds (distance) C4'-P energy: -61.329
bonds (distance) P-C4' energy: -50.938
flat angles C4'-P-C4' energy: -48.582
flat angles P-C4'-P energy: -45.106
tors. eta vs tors. theta energy: -52.052
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -754.535206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.535206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.900789 (E_RNA)
where:
Base-Base interactions energy: -503.171
where: short stacking energy: -217.853
Base-Backbone interact. energy: 1.069
local terms energy: -254.268215
where:
bonds (distance) C4'-P energy: -66.870
bonds (distance) P-C4' energy: -50.476
flat angles C4'-P-C4' energy: -58.855
flat angles P-C4'-P energy: -36.586
tors. eta vs tors. theta energy: -41.481
Dist. restrs. and SS energy: 1.366 (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: 10
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -1284.545330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.545330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.189914 (E_RNA)
where:
Base-Base interactions energy: -899.586
where: short stacking energy: -376.635
Base-Backbone interact. energy: -1.916
local terms energy: -385.553696
where:
bonds (distance) C4'-P energy: -70.744
bonds (distance) P-C4' energy: -74.662
flat angles C4'-P-C4' energy: -79.727
flat angles P-C4'-P energy: -53.498
tors. eta vs tors. theta energy: -106.922
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 495
Temperature: 0.950000
Total energy: -1223.847176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.847176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.958854 (E_RNA)
where:
Base-Base interactions energy: -897.266
where: short stacking energy: -350.109
Base-Backbone interact. energy: 3.474
local terms energy: -330.166996
where:
bonds (distance) C4'-P energy: -68.302
bonds (distance) P-C4' energy: -57.529
flat angles C4'-P-C4' energy: -71.558
flat angles P-C4'-P energy: -40.021
tors. eta vs tors. theta energy: -92.757
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 495
Temperature: 1.000000
Total energy: -1179.380374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.380374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.501414 (E_RNA)
where:
Base-Base interactions energy: -847.875
where: short stacking energy: -352.697
Base-Backbone interact. energy: 0.743
local terms energy: -332.369429
where:
bonds (distance) C4'-P energy: -59.163
bonds (distance) P-C4' energy: -58.812
flat angles C4'-P-C4' energy: -70.261
flat angles P-C4'-P energy: -44.772
tors. eta vs tors. theta energy: -99.362
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 495
Temperature: 1.050000
Total energy: -1103.136362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.136362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.638959 (E_RNA)
where:
Base-Base interactions energy: -776.547
where: short stacking energy: -319.743
Base-Backbone interact. energy: -1.004
local terms energy: -326.087228
where:
bonds (distance) C4'-P energy: -50.140
bonds (distance) P-C4' energy: -60.299
flat angles C4'-P-C4' energy: -72.811
flat angles P-C4'-P energy: -54.469
tors. eta vs tors. theta energy: -88.369
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 495
Temperature: 1.100000
Total energy: -1003.830379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.830379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.244212 (E_RNA)
where:
Base-Base interactions energy: -696.484
where: short stacking energy: -286.829
Base-Backbone interact. energy: -2.517
local terms energy: -305.243019
where:
bonds (distance) C4'-P energy: -57.930
bonds (distance) P-C4' energy: -58.871
flat angles C4'-P-C4' energy: -67.000
flat angles P-C4'-P energy: -50.856
tors. eta vs tors. theta energy: -70.586
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 495
Temperature: 1.150000
Total energy: -998.274244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.274244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.035725 (E_RNA)
where:
Base-Base interactions energy: -696.985
where: short stacking energy: -282.028
Base-Backbone interact. energy: -1.122
local terms energy: -301.292537
where:
bonds (distance) C4'-P energy: -58.526
bonds (distance) P-C4' energy: -60.611
flat angles C4'-P-C4' energy: -64.172
flat angles P-C4'-P energy: -48.040
tors. eta vs tors. theta energy: -69.943
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 495
Temperature: 1.200000
Total energy: -848.400985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.400985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.717153 (E_RNA)
where:
Base-Base interactions energy: -547.869
where: short stacking energy: -236.100
Base-Backbone interact. energy: 0.532
local terms energy: -301.379993
where:
bonds (distance) C4'-P energy: -68.805
bonds (distance) P-C4' energy: -56.301
flat angles C4'-P-C4' energy: -65.201
flat angles P-C4'-P energy: -45.609
tors. eta vs tors. theta energy: -65.463
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 495
Temperature: 1.250000
Total energy: -800.979231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.979231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.337491 (E_RNA)
where:
Base-Base interactions energy: -535.602
where: short stacking energy: -233.628
Base-Backbone interact. energy: -0.636
local terms energy: -265.098872
where:
bonds (distance) C4'-P energy: -57.766
bonds (distance) P-C4' energy: -51.997
flat angles C4'-P-C4' energy: -66.524
flat angles P-C4'-P energy: -36.192
tors. eta vs tors. theta energy: -52.620
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 495
Temperature: 1.300000
Total energy: -792.280945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.280945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.657711 (E_RNA)
where:
Base-Base interactions energy: -543.407
where: short stacking energy: -236.723
Base-Backbone interact. energy: 0.118
local terms energy: -249.369295
where:
bonds (distance) C4'-P energy: -36.960
bonds (distance) P-C4' energy: -66.829
flat angles C4'-P-C4' energy: -59.479
flat angles P-C4'-P energy: -36.314
tors. eta vs tors. theta energy: -49.787
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -780.668865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.668865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.679112 (E_RNA)
where:
Base-Base interactions energy: -530.511
where: short stacking energy: -230.770
Base-Backbone interact. energy: -0.510
local terms energy: -250.657673
where:
bonds (distance) C4'-P energy: -60.970
bonds (distance) P-C4' energy: -54.343
flat angles C4'-P-C4' energy: -56.651
flat angles P-C4'-P energy: -31.125
tors. eta vs tors. theta energy: -47.570
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -1290.859810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.859810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.664092 (E_RNA)
where:
Base-Base interactions energy: -908.717
where: short stacking energy: -385.224
Base-Backbone interact. energy: -1.047
local terms energy: -382.348308
where:
bonds (distance) C4'-P energy: -65.417
bonds (distance) P-C4' energy: -69.191
flat angles C4'-P-C4' energy: -83.754
flat angles P-C4'-P energy: -54.496
tors. eta vs tors. theta energy: -109.490
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 496
Temperature: 0.950000
Total energy: -1243.562116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.562116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.290463 (E_RNA)
where:
Base-Base interactions energy: -876.295
where: short stacking energy: -346.278
Base-Backbone interact. energy: -2.493
local terms energy: -365.502248
where:
bonds (distance) C4'-P energy: -64.084
bonds (distance) P-C4' energy: -81.004
flat angles C4'-P-C4' energy: -74.523
flat angles P-C4'-P energy: -53.454
tors. eta vs tors. theta energy: -92.436
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: 3, replica: 3
=====================================
Write number: 496
Temperature: 1.000000
Total energy: -1172.081892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.081892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.476553 (E_RNA)
where:
Base-Base interactions energy: -819.362
where: short stacking energy: -337.764
Base-Backbone interact. energy: -0.628
local terms energy: -352.486433
where:
bonds (distance) C4'-P energy: -54.323
bonds (distance) P-C4' energy: -75.733
flat angles C4'-P-C4' energy: -72.045
flat angles P-C4'-P energy: -51.383
tors. eta vs tors. theta energy: -99.003
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 496
Temperature: 1.050000
Total energy: -1136.422997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.422997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.354299 (E_RNA)
where:
Base-Base interactions energy: -794.526
where: short stacking energy: -308.824
Base-Backbone interact. energy: -2.834
local terms energy: -340.994550
where:
bonds (distance) C4'-P energy: -57.988
bonds (distance) P-C4' energy: -69.076
flat angles C4'-P-C4' energy: -76.319
flat angles P-C4'-P energy: -46.302
tors. eta vs tors. theta energy: -91.309
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: 5, replica: 9
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -1016.653473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.653473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.362347 (E_RNA)
where:
Base-Base interactions energy: -700.329
where: short stacking energy: -311.052
Base-Backbone interact. energy: 1.614
local terms energy: -318.647231
where:
bonds (distance) C4'-P energy: -64.920
bonds (distance) P-C4' energy: -66.300
flat angles C4'-P-C4' energy: -66.384
flat angles P-C4'-P energy: -39.554
tors. eta vs tors. theta energy: -81.489
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 496
Temperature: 1.150000
Total energy: -963.836656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.836656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.404577 (E_RNA)
where:
Base-Base interactions energy: -654.884
where: short stacking energy: -276.480
Base-Backbone interact. energy: -0.121
local terms energy: -309.577852
where:
bonds (distance) C4'-P energy: -55.633
bonds (distance) P-C4' energy: -56.305
flat angles C4'-P-C4' energy: -71.250
flat angles P-C4'-P energy: -43.387
tors. eta vs tors. theta energy: -83.003
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 496
Temperature: 1.200000
Total energy: -853.700120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.700120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.159406 (E_RNA)
where:
Base-Base interactions energy: -578.378
where: short stacking energy: -251.614
Base-Backbone interact. energy: -0.197
local terms energy: -275.584371
where:
bonds (distance) C4'-P energy: -62.016
bonds (distance) P-C4' energy: -56.901
flat angles C4'-P-C4' energy: -52.550
flat angles P-C4'-P energy: -43.761
tors. eta vs tors. theta energy: -60.357
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 496
Temperature: 1.250000
Total energy: -855.967510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.967510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.346420 (E_RNA)
where:
Base-Base interactions energy: -560.855
where: short stacking energy: -247.876
Base-Backbone interact. energy: 0.285
local terms energy: -295.776617
where:
bonds (distance) C4'-P energy: -69.362
bonds (distance) P-C4' energy: -58.578
flat angles C4'-P-C4' energy: -67.566
flat angles P-C4'-P energy: -37.012
tors. eta vs tors. theta energy: -63.257
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 496
Temperature: 1.300000
Total energy: -803.338610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.338610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.646523 (E_RNA)
where:
Base-Base interactions energy: -534.469
where: short stacking energy: -233.372
Base-Backbone interact. energy: -0.528
local terms energy: -268.649904
where:
bonds (distance) C4'-P energy: -56.821
bonds (distance) P-C4' energy: -48.237
flat angles C4'-P-C4' energy: -64.585
flat angles P-C4'-P energy: -34.984
tors. eta vs tors. theta energy: -64.022
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -764.988731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.988731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.705163 (E_RNA)
where:
Base-Base interactions energy: -517.212
where: short stacking energy: -197.913
Base-Backbone interact. energy: 0.541
local terms energy: -249.033677
where:
bonds (distance) C4'-P energy: -45.120
bonds (distance) P-C4' energy: -54.021
flat angles C4'-P-C4' energy: -59.651
flat angles P-C4'-P energy: -36.169
tors. eta vs tors. theta energy: -54.072
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -1277.116672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.116672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.774685 (E_RNA)
where:
Base-Base interactions energy: -897.540
where: short stacking energy: -364.875
Base-Backbone interact. energy: -2.822
local terms energy: -377.412862
where:
bonds (distance) C4'-P energy: -66.108
bonds (distance) P-C4' energy: -66.710
flat angles C4'-P-C4' energy: -82.710
flat angles P-C4'-P energy: -57.551
tors. eta vs tors. theta energy: -104.334
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 497
Temperature: 0.950000
Total energy: -1232.262286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.262286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.460173 (E_RNA)
where:
Base-Base interactions energy: -870.120
where: short stacking energy: -340.567
Base-Backbone interact. energy: -1.581
local terms energy: -360.759896
where:
bonds (distance) C4'-P energy: -67.984
bonds (distance) P-C4' energy: -62.397
flat angles C4'-P-C4' energy: -83.838
flat angles P-C4'-P energy: -49.317
tors. eta vs tors. theta energy: -97.224
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 497
Temperature: 1.000000
Total energy: -1212.905528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.905528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.305970 (E_RNA)
where:
Base-Base interactions energy: -873.442
where: short stacking energy: -338.099
Base-Backbone interact. energy: -1.095
local terms energy: -338.943178
where:
bonds (distance) C4'-P energy: -58.483
bonds (distance) P-C4' energy: -64.773
flat angles C4'-P-C4' energy: -73.145
flat angles P-C4'-P energy: -45.959
tors. eta vs tors. theta energy: -96.583
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 497
Temperature: 1.050000
Total energy: -1153.410574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.410574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.792723 (E_RNA)
where:
Base-Base interactions energy: -808.905
where: short stacking energy: -335.071
Base-Backbone interact. energy: 3.263
local terms energy: -348.150359
where:
bonds (distance) C4'-P energy: -68.469
bonds (distance) P-C4' energy: -73.028
flat angles C4'-P-C4' energy: -65.981
flat angles P-C4'-P energy: -49.439
tors. eta vs tors. theta energy: -91.233
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 497
Temperature: 1.100000
Total energy: -1020.002038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.002038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.855549 (E_RNA)
where:
Base-Base interactions energy: -705.603
where: short stacking energy: -298.159
Base-Backbone interact. energy: -2.248
local terms energy: -313.004545
where:
bonds (distance) C4'-P energy: -58.438
bonds (distance) P-C4' energy: -58.877
flat angles C4'-P-C4' energy: -69.156
flat angles P-C4'-P energy: -53.528
tors. eta vs tors. theta energy: -73.006
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 497
Temperature: 1.150000
Total energy: -976.853273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.853273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.434486 (E_RNA)
where:
Base-Base interactions energy: -676.824
where: short stacking energy: -286.697
Base-Backbone interact. energy: 5.747
local terms energy: -306.357734
where:
bonds (distance) C4'-P energy: -58.720
bonds (distance) P-C4' energy: -63.095
flat angles C4'-P-C4' energy: -64.306
flat angles P-C4'-P energy: -51.327
tors. eta vs tors. theta energy: -68.910
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 497
Temperature: 1.200000
Total energy: -853.532597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.532597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.894089 (E_RNA)
where:
Base-Base interactions energy: -570.527
where: short stacking energy: -240.062
Base-Backbone interact. energy: 2.005
local terms energy: -285.372540
where:
bonds (distance) C4'-P energy: -57.647
bonds (distance) P-C4' energy: -53.551
flat angles C4'-P-C4' energy: -64.318
flat angles P-C4'-P energy: -46.001
tors. eta vs tors. theta energy: -63.856
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 497
Temperature: 1.250000
Total energy: -882.017309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.017309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.500566 (E_RNA)
where:
Base-Base interactions energy: -579.194
where: short stacking energy: -260.032
Base-Backbone interact. energy: -0.393
local terms energy: -302.913917
where:
bonds (distance) C4'-P energy: -63.287
bonds (distance) P-C4' energy: -65.094
flat angles C4'-P-C4' energy: -60.715
flat angles P-C4'-P energy: -41.672
tors. eta vs tors. theta energy: -72.145
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 497
Temperature: 1.300000
Total energy: -789.579467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.579467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.996765 (E_RNA)
where:
Base-Base interactions energy: -517.607
where: short stacking energy: -220.925
Base-Backbone interact. energy: -0.528
local terms energy: -271.861406
where:
bonds (distance) C4'-P energy: -60.271
bonds (distance) P-C4' energy: -60.216
flat angles C4'-P-C4' energy: -60.772
flat angles P-C4'-P energy: -40.671
tors. eta vs tors. theta energy: -49.931
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -751.940687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.940687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.980894 (E_RNA)
where:
Base-Base interactions energy: -515.043
where: short stacking energy: -214.275
Base-Backbone interact. energy: -0.597
local terms energy: -237.627967
where:
bonds (distance) C4'-P energy: -56.776
bonds (distance) P-C4' energy: -47.035
flat angles C4'-P-C4' energy: -55.635
flat angles P-C4'-P energy: -28.297
tors. eta vs tors. theta energy: -49.886
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -1261.474329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.474329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.971822 (E_RNA)
where:
Base-Base interactions energy: -898.370
where: short stacking energy: -367.066
Base-Backbone interact. energy: 0.055
local terms energy: -363.656384
where:
bonds (distance) C4'-P energy: -69.718
bonds (distance) P-C4' energy: -65.532
flat angles C4'-P-C4' energy: -79.622
flat angles P-C4'-P energy: -48.389
tors. eta vs tors. theta energy: -100.395
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 498
Temperature: 0.950000
Total energy: -1212.506786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.506786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.843589 (E_RNA)
where:
Base-Base interactions energy: -851.124
where: short stacking energy: -354.594
Base-Backbone interact. energy: -2.659
local terms energy: -359.060551
where:
bonds (distance) C4'-P energy: -67.263
bonds (distance) P-C4' energy: -61.946
flat angles C4'-P-C4' energy: -75.419
flat angles P-C4'-P energy: -53.722
tors. eta vs tors. theta energy: -100.711
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 498
Temperature: 1.000000
Total energy: -1199.995848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.995848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.438615 (E_RNA)
where:
Base-Base interactions energy: -854.799
where: short stacking energy: -332.385
Base-Backbone interact. energy: 0.464
local terms energy: -346.103403
where:
bonds (distance) C4'-P energy: -58.931
bonds (distance) P-C4' energy: -65.908
flat angles C4'-P-C4' energy: -73.801
flat angles P-C4'-P energy: -52.482
tors. eta vs tors. theta energy: -94.981
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 498
Temperature: 1.050000
Total energy: -1144.674463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.674463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.193499 (E_RNA)
where:
Base-Base interactions energy: -809.998
where: short stacking energy: -350.732
Base-Backbone interact. energy: -0.931
local terms energy: -334.264867
where:
bonds (distance) C4'-P energy: -58.596
bonds (distance) P-C4' energy: -57.400
flat angles C4'-P-C4' energy: -77.170
flat angles P-C4'-P energy: -51.508
tors. eta vs tors. theta energy: -89.591
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 498
Temperature: 1.100000
Total energy: -1026.216364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.216364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.332753 (E_RNA)
where:
Base-Base interactions energy: -699.039
where: short stacking energy: -285.097
Base-Backbone interact. energy: -0.361
local terms energy: -326.932105
where:
bonds (distance) C4'-P energy: -64.791
bonds (distance) P-C4' energy: -62.093
flat angles C4'-P-C4' energy: -73.611
flat angles P-C4'-P energy: -49.765
tors. eta vs tors. theta energy: -76.674
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 498
Temperature: 1.150000
Total energy: -971.751427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.751427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.020733 (E_RNA)
where:
Base-Base interactions energy: -679.031
where: short stacking energy: -272.276
Base-Backbone interact. energy: -0.164
local terms energy: -292.825704
where:
bonds (distance) C4'-P energy: -61.101
bonds (distance) P-C4' energy: -54.750
flat angles C4'-P-C4' energy: -68.896
flat angles P-C4'-P energy: -36.559
tors. eta vs tors. theta energy: -71.520
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 498
Temperature: 1.200000
Total energy: -873.555613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.555613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.034208 (E_RNA)
where:
Base-Base interactions energy: -617.697
where: short stacking energy: -264.196
Base-Backbone interact. energy: -1.926
local terms energy: -254.410476
where:
bonds (distance) C4'-P energy: -56.648
bonds (distance) P-C4' energy: -44.466
flat angles C4'-P-C4' energy: -62.752
flat angles P-C4'-P energy: -23.380
tors. eta vs tors. theta energy: -67.165
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 498
Temperature: 1.250000
Total energy: -792.180659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.180659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.468927 (E_RNA)
where:
Base-Base interactions energy: -528.795
where: short stacking energy: -225.436
Base-Backbone interact. energy: 0.338
local terms energy: -264.012407
where:
bonds (distance) C4'-P energy: -58.569
bonds (distance) P-C4' energy: -64.965
flat angles C4'-P-C4' energy: -67.712
flat angles P-C4'-P energy: -32.665
tors. eta vs tors. theta energy: -40.101
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 498
Temperature: 1.300000
Total energy: -790.817935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.817935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.980618 (E_RNA)
where:
Base-Base interactions energy: -540.120
where: short stacking energy: -238.398
Base-Backbone interact. energy: -0.919
local terms energy: -250.941618
where:
bonds (distance) C4'-P energy: -56.821
bonds (distance) P-C4' energy: -53.482
flat angles C4'-P-C4' energy: -47.635
flat angles P-C4'-P energy: -37.446
tors. eta vs tors. theta energy: -55.559
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -762.296326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.296326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.990347 (E_RNA)
where:
Base-Base interactions energy: -517.464
where: short stacking energy: -224.964
Base-Backbone interact. energy: 3.970
local terms energy: -249.496251
where:
bonds (distance) C4'-P energy: -42.918
bonds (distance) P-C4' energy: -53.945
flat angles C4'-P-C4' energy: -62.920
flat angles P-C4'-P energy: -36.508
tors. eta vs tors. theta energy: -53.205
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -1261.842335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.842335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.115432 (E_RNA)
where:
Base-Base interactions energy: -904.585
where: short stacking energy: -358.940
Base-Backbone interact. energy: -0.365
local terms energy: -357.749947
where:
bonds (distance) C4'-P energy: -59.698
bonds (distance) P-C4' energy: -67.054
flat angles C4'-P-C4' energy: -78.905
flat angles P-C4'-P energy: -58.515
tors. eta vs tors. theta energy: -93.578
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 499
Temperature: 0.950000
Total energy: -1223.245980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.245980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.819421 (E_RNA)
where:
Base-Base interactions energy: -850.943
where: short stacking energy: -363.728
Base-Backbone interact. energy: -0.022
local terms energy: -372.853680
where:
bonds (distance) C4'-P energy: -55.659
bonds (distance) P-C4' energy: -81.933
flat angles C4'-P-C4' energy: -74.887
flat angles P-C4'-P energy: -58.173
tors. eta vs tors. theta energy: -102.202
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 499
Temperature: 1.000000
Total energy: -1198.578632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.578632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.083666 (E_RNA)
where:
Base-Base interactions energy: -861.595
where: short stacking energy: -334.095
Base-Backbone interact. energy: -0.290
local terms energy: -337.198560
where:
bonds (distance) C4'-P energy: -60.597
bonds (distance) P-C4' energy: -69.043
flat angles C4'-P-C4' energy: -67.178
flat angles P-C4'-P energy: -50.336
tors. eta vs tors. theta energy: -90.044
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 499
Temperature: 1.050000
Total energy: -1153.675670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.675670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.095820 (E_RNA)
where:
Base-Base interactions energy: -816.943
where: short stacking energy: -331.154
Base-Backbone interact. energy: 0.608
local terms energy: -337.760444
where:
bonds (distance) C4'-P energy: -55.966
bonds (distance) P-C4' energy: -70.943
flat angles C4'-P-C4' energy: -76.832
flat angles P-C4'-P energy: -43.200
tors. eta vs tors. theta energy: -90.820
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 499
Temperature: 1.100000
Total energy: -1033.409084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.409084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.631488 (E_RNA)
where:
Base-Base interactions energy: -710.396
where: short stacking energy: -303.509
Base-Backbone interact. energy: 0.318
local terms energy: -323.553868
where:
bonds (distance) C4'-P energy: -61.402
bonds (distance) P-C4' energy: -70.414
flat angles C4'-P-C4' energy: -73.751
flat angles P-C4'-P energy: -43.027
tors. eta vs tors. theta energy: -74.959
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 499
Temperature: 1.150000
Total energy: -969.611066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.611066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.029540 (E_RNA)
where:
Base-Base interactions energy: -669.217
where: short stacking energy: -294.201
Base-Backbone interact. energy: -1.064
local terms energy: -299.748846
where:
bonds (distance) C4'-P energy: -64.607
bonds (distance) P-C4' energy: -50.497
flat angles C4'-P-C4' energy: -74.833
flat angles P-C4'-P energy: -35.318
tors. eta vs tors. theta energy: -74.493
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 499
Temperature: 1.200000
Total energy: -851.342355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.342355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.514131 (E_RNA)
where:
Base-Base interactions energy: -567.748
where: short stacking energy: -245.245
Base-Backbone interact. energy: -0.569
local terms energy: -283.197911
where:
bonds (distance) C4'-P energy: -60.269
bonds (distance) P-C4' energy: -59.787
flat angles C4'-P-C4' energy: -56.979
flat angles P-C4'-P energy: -41.795
tors. eta vs tors. theta energy: -64.368
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 499
Temperature: 1.250000
Total energy: -791.249674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.249674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.055740 (E_RNA)
where:
Base-Base interactions energy: -516.295
where: short stacking energy: -221.294
Base-Backbone interact. energy: -0.561
local terms energy: -276.199346
where:
bonds (distance) C4'-P energy: -55.276
bonds (distance) P-C4' energy: -62.213
flat angles C4'-P-C4' energy: -63.689
flat angles P-C4'-P energy: -46.670
tors. eta vs tors. theta energy: -48.352
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: 9, replica: 1
=====================================
Write number: 499
Temperature: 1.300000
Total energy: -799.418327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.418327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.767635 (E_RNA)
where:
Base-Base interactions energy: -559.358
where: short stacking energy: -244.258
Base-Backbone interact. energy: 1.936
local terms energy: -242.345183
where:
bonds (distance) C4'-P energy: -41.158
bonds (distance) P-C4' energy: -44.685
flat angles C4'-P-C4' energy: -60.714
flat angles P-C4'-P energy: -46.745
tors. eta vs tors. theta energy: -49.043
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -758.212215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.212215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.721446 (E_RNA)
where:
Base-Base interactions energy: -526.708
where: short stacking energy: -214.969
Base-Backbone interact. energy: 2.220
local terms energy: -235.614250
where:
bonds (distance) C4'-P energy: -56.709
bonds (distance) P-C4' energy: -51.707
flat angles C4'-P-C4' energy: -49.828
flat angles P-C4'-P energy: -32.153
tors. eta vs tors. theta energy: -45.218
Dist. restrs. and SS energy: 1.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -1245.740613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.740613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.104391 (E_RNA)
where:
Base-Base interactions energy: -883.031
where: short stacking energy: -349.569
Base-Backbone interact. energy: 0.747
local terms energy: -363.821082
where:
bonds (distance) C4'-P energy: -66.476
bonds (distance) P-C4' energy: -71.341
flat angles C4'-P-C4' energy: -74.725
flat angles P-C4'-P energy: -48.665
tors. eta vs tors. theta energy: -102.614
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 500
Temperature: 0.950000
Total energy: -1244.571275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.571275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.126681 (E_RNA)
where:
Base-Base interactions energy: -891.327
where: short stacking energy: -368.255
Base-Backbone interact. energy: 0.194
local terms energy: -354.291345
where:
bonds (distance) C4'-P energy: -63.960
bonds (distance) P-C4' energy: -67.950
flat angles C4'-P-C4' energy: -70.726
flat angles P-C4'-P energy: -49.643
tors. eta vs tors. theta energy: -102.012
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 500
Temperature: 1.000000
Total energy: -1215.448898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.448898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.823802 (E_RNA)
where:
Base-Base interactions energy: -863.322
where: short stacking energy: -342.772
Base-Backbone interact. energy: 0.340
local terms energy: -352.842327
where:
bonds (distance) C4'-P energy: -66.797
bonds (distance) P-C4' energy: -54.907
flat angles C4'-P-C4' energy: -76.607
flat angles P-C4'-P energy: -58.434
tors. eta vs tors. theta energy: -96.098
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 500
Temperature: 1.050000
Total energy: -1162.796669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.796669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.309014 (E_RNA)
where:
Base-Base interactions energy: -814.641
where: short stacking energy: -341.698
Base-Backbone interact. energy: 1.195
local terms energy: -349.863643
where:
bonds (distance) C4'-P energy: -62.335
bonds (distance) P-C4' energy: -72.315
flat angles C4'-P-C4' energy: -72.052
flat angles P-C4'-P energy: -43.031
tors. eta vs tors. theta energy: -100.130
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 500
Temperature: 1.100000
Total energy: -1050.421856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.421856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.059904 (E_RNA)
where:
Base-Base interactions energy: -734.108
where: short stacking energy: -331.117
Base-Backbone interact. energy: -0.827
local terms energy: -316.124599
where:
bonds (distance) C4'-P energy: -56.169
bonds (distance) P-C4' energy: -55.959
flat angles C4'-P-C4' energy: -64.277
flat angles P-C4'-P energy: -54.693
tors. eta vs tors. theta energy: -85.027
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 500
Temperature: 1.150000
Total energy: -973.149665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.149665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.731984 (E_RNA)
where:
Base-Base interactions energy: -662.012
where: short stacking energy: -279.923
Base-Backbone interact. energy: -1.547
local terms energy: -310.172745
where:
bonds (distance) C4'-P energy: -57.396
bonds (distance) P-C4' energy: -60.008
flat angles C4'-P-C4' energy: -71.354
flat angles P-C4'-P energy: -39.676
tors. eta vs tors. theta energy: -81.738
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 500
Temperature: 1.200000
Total energy: -841.208267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.208267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.816123 (E_RNA)
where:
Base-Base interactions energy: -546.859
where: short stacking energy: -231.811
Base-Backbone interact. energy: 0.435
local terms energy: -295.392413
where:
bonds (distance) C4'-P energy: -61.972
bonds (distance) P-C4' energy: -64.317
flat angles C4'-P-C4' energy: -68.996
flat angles P-C4'-P energy: -40.664
tors. eta vs tors. theta energy: -59.443
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 500
Temperature: 1.250000
Total energy: -808.512384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.512384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.503164 (E_RNA)
where:
Base-Base interactions energy: -534.454
where: short stacking energy: -218.734
Base-Backbone interact. energy: -0.903
local terms energy: -274.145839
where:
bonds (distance) C4'-P energy: -52.748
bonds (distance) P-C4' energy: -58.265
flat angles C4'-P-C4' energy: -63.533
flat angles P-C4'-P energy: -42.125
tors. eta vs tors. theta energy: -57.474
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: 9, replica: 1
=====================================
Write number: 500
Temperature: 1.300000
Total energy: -797.228938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.228938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.552149 (E_RNA)
where:
Base-Base interactions energy: -539.896
where: short stacking energy: -234.813
Base-Backbone interact. energy: -2.088
local terms energy: -255.568861
where:
bonds (distance) C4'-P energy: -39.023
bonds (distance) P-C4' energy: -69.438
flat angles C4'-P-C4' energy: -62.397
flat angles P-C4'-P energy: -38.352
tors. eta vs tors. theta energy: -46.358
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -762.170125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.170125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.478061 (E_RNA)
where:
Base-Base interactions energy: -505.397
where: short stacking energy: -204.565
Base-Backbone interact. energy: -1.354
local terms energy: -257.119251
where:
bonds (distance) C4'-P energy: -49.857
bonds (distance) P-C4' energy: -65.940
flat angles C4'-P-C4' energy: -61.857
flat angles P-C4'-P energy: -38.622
tors. eta vs tors. theta energy: -40.843
Dist. restrs. and SS energy: 1.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -1226.885396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.885396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.338382 (E_RNA)
where:
Base-Base interactions energy: -869.273
where: short stacking energy: -366.922
Base-Backbone interact. energy: -1.993
local terms energy: -356.072845
where:
bonds (distance) C4'-P energy: -60.876
bonds (distance) P-C4' energy: -69.987
flat angles C4'-P-C4' energy: -72.613
flat angles P-C4'-P energy: -48.997
tors. eta vs tors. theta energy: -103.599
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 501
Temperature: 0.950000
Total energy: -1260.761211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.761211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.948510 (E_RNA)
where:
Base-Base interactions energy: -905.648
where: short stacking energy: -362.021
Base-Backbone interact. energy: -0.551
local terms energy: -354.749531
where:
bonds (distance) C4'-P energy: -70.066
bonds (distance) P-C4' energy: -68.119
flat angles C4'-P-C4' energy: -73.930
flat angles P-C4'-P energy: -42.973
tors. eta vs tors. theta energy: -99.662
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 501
Temperature: 1.000000
Total energy: -1233.806370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.806370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.080046 (E_RNA)
where:
Base-Base interactions energy: -875.685
where: short stacking energy: -338.369
Base-Backbone interact. energy: 4.736
local terms energy: -363.130775
where:
bonds (distance) C4'-P energy: -65.088
bonds (distance) P-C4' energy: -66.942
flat angles C4'-P-C4' energy: -71.829
flat angles P-C4'-P energy: -59.967
tors. eta vs tors. theta energy: -99.305
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 501
Temperature: 1.050000
Total energy: -1084.347436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.347436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.992648 (E_RNA)
where:
Base-Base interactions energy: -749.232
where: short stacking energy: -322.766
Base-Backbone interact. energy: 0.413
local terms energy: -336.236841
where:
bonds (distance) C4'-P energy: -57.189
bonds (distance) P-C4' energy: -67.927
flat angles C4'-P-C4' energy: -73.305
flat angles P-C4'-P energy: -50.384
tors. eta vs tors. theta energy: -87.433
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 501
Temperature: 1.100000
Total energy: -1137.078081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.078081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.314149 (E_RNA)
where:
Base-Base interactions energy: -801.054
where: short stacking energy: -331.478
Base-Backbone interact. energy: -1.968
local terms energy: -334.292848
where:
bonds (distance) C4'-P energy: -45.176
bonds (distance) P-C4' energy: -71.130
flat angles C4'-P-C4' energy: -75.772
flat angles P-C4'-P energy: -49.616
tors. eta vs tors. theta energy: -92.598
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 501
Temperature: 1.150000
Total energy: -954.239383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.239383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.767559 (E_RNA)
where:
Base-Base interactions energy: -659.866
where: short stacking energy: -286.774
Base-Backbone interact. energy: -0.594
local terms energy: -294.307337
where:
bonds (distance) C4'-P energy: -53.066
bonds (distance) P-C4' energy: -45.359
flat angles C4'-P-C4' energy: -64.994
flat angles P-C4'-P energy: -58.971
tors. eta vs tors. theta energy: -71.917
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 501
Temperature: 1.200000
Total energy: -819.782341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.782341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.586825 (E_RNA)
where:
Base-Base interactions energy: -558.223
where: short stacking energy: -244.983
Base-Backbone interact. energy: 1.428
local terms energy: -265.573282
where:
bonds (distance) C4'-P energy: -50.711
bonds (distance) P-C4' energy: -51.296
flat angles C4'-P-C4' energy: -64.534
flat angles P-C4'-P energy: -38.189
tors. eta vs tors. theta energy: -60.842
Dist. restrs. and SS energy: 1.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 501
Temperature: 1.250000
Total energy: -804.469579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.469579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.184695 (E_RNA)
where:
Base-Base interactions energy: -549.952
where: short stacking energy: -244.079
Base-Backbone interact. energy: 2.432
local terms energy: -257.665488
where:
bonds (distance) C4'-P energy: -54.471
bonds (distance) P-C4' energy: -55.422
flat angles C4'-P-C4' energy: -56.883
flat angles P-C4'-P energy: -33.028
tors. eta vs tors. theta energy: -57.861
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 501
Temperature: 1.300000
Total energy: -786.141223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.141223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.346596 (E_RNA)
where:
Base-Base interactions energy: -534.945
where: short stacking energy: -228.561
Base-Backbone interact. energy: -0.460
local terms energy: -251.941624
where:
bonds (distance) C4'-P energy: -53.922
bonds (distance) P-C4' energy: -52.451
flat angles C4'-P-C4' energy: -48.210
flat angles P-C4'-P energy: -42.118
tors. eta vs tors. theta energy: -55.241
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -771.825014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.825014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.652268 (E_RNA)
where:
Base-Base interactions energy: -524.731
where: short stacking energy: -211.885
Base-Backbone interact. energy: 0.211
local terms energy: -252.582481
where:
bonds (distance) C4'-P energy: -56.004
bonds (distance) P-C4' energy: -53.056
flat angles C4'-P-C4' energy: -73.839
flat angles P-C4'-P energy: -27.318
tors. eta vs tors. theta energy: -42.365
Dist. restrs. and SS energy: 4.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA)
replica 10 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 62934679
moves confirmed later: 71080262
all moves confirmed: 134014941
percent of confirmed moves: 16.751868
current total energy: -1170.095280
recalc. total energy: -1170.095280
replica 3 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 74215074
moves confirmed later: 85909117
all moves confirmed: 160124191
percent of confirmed moves: 20.015524
current total energy: -1173.572526
recalc. total energy: -1173.572526
replica 4 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 52494883
moves confirmed later: 57314526
all moves confirmed: 109809409
percent of confirmed moves: 13.726176
current total energy: -1163.094842
recalc. total energy: -1163.094842
replica 9 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 77304045
moves confirmed later: 90294906
all moves confirmed: 167598951
percent of confirmed moves: 20.949869
current total energy: -1011.288216
recalc. total energy: -1011.288216
replica 2 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 53635607
moves confirmed later: 58477964
all moves confirmed: 112113571
percent of confirmed moves: 14.014196
current total energy: -1064.978240
recalc. total energy: -1064.978240
replica 5 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 61988276
moves confirmed later: 69678826
all moves confirmed: 131667102
percent of confirmed moves: 16.458388
current total energy: -836.214865
recalc. total energy: -836.214865
replica 1 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 69928512
moves confirmed later: 80385818
all moves confirmed: 150314330
percent of confirmed moves: 18.789291
current total energy: -747.645263
recalc. total energy: -747.645263
replica 6 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 78326317
moves confirmed later: 91688448
all moves confirmed: 170014765
percent of confirmed moves: 21.251846
current total energy: -745.145933
recalc. total energy: -745.145933
replica 8 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 69803179
moves confirmed later: 80262016
all moves confirmed: 150065195
percent of confirmed moves: 18.758149
current total energy: -659.876192
recalc. total energy: -659.876192
replica 7 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 80516346
moves confirmed later: 94694848
all moves confirmed: 175211194
percent of confirmed moves: 21.901399
current total energy: -709.298656
recalc. total energy: -709.298656
out arg RESULTS//1/HCV85-siRNA3921-2b3b0c8a_01
Time of doing 8000000 iterations: 27948.617 seconds