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/CCND1-9f93156b/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCND1-9f93156b/inputs/seq.fa: 2
curr_seq: _CCUACGAUACGCUACUAUAUU_
curr_seq: _UAUAGUAGCGUAUCGUAGGAG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUACGAUACGCUACUAUAUU
chainId: B, chainSeq: UAUAGUAGCGUAUCGUAGGAG
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 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/CCND1-9f93156b/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCND1-9f93156b/inputs/seq.fa: 2
curr_seq: _CCUACGAUACGCUACUAUAUU_
curr_seq: _UAUAGUAGCGUAUCGUAGGAG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUACGAUACGCUACUAUAUU
chainId: B, chainSeq: UAUAGUAGCGUAUCGUAGGAG
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 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/CCND1-9f93156b/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCND1-9f93156b/inputs/seq.fa: 2
curr_seq: _CCUACGAUACGCUACUAUAUU_
curr_seq: _UAUAGUAGCGUAUCGUAGGAG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUACGAUACGCUACUAUAUU
chainId: B, chainSeq: UAUAGUAGCGUAUCGUAGGAG
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 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/CCND1-9f93156b/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCND1-9f93156b/inputs/seq.fa: 2
curr_seq: _CCUACGAUACGCUACUAUAUU_
curr_seq: _UAUAGUAGCGUAUCGUAGGAG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUACGAUACGCUACUAUAUU
chainId: B, chainSeq: UAUAGUAGCGUAUCGUAGGAG
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 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/CCND1-9f93156b/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCND1-9f93156b/inputs/seq.fa: 2
curr_seq: _CCUACGAUACGCUACUAUAUU_
curr_seq: _UAUAGUAGCGUAUCGUAGGAG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUACGAUACGCUACUAUAUU
chainId: B, chainSeq: UAUAGUAGCGUAUCGUAGGAG
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 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/CCND1-9f93156b/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCND1-9f93156b/inputs/seq.fa: 2
curr_seq: _CCUACGAUACGCUACUAUAUU_
curr_seq: _UAUAGUAGCGUAUCGUAGGAG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUACGAUACGCUACUAUAUU
chainId: B, chainSeq: UAUAGUAGCGUAUCGUAGGAG
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 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/CCND1-9f93156b/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCND1-9f93156b/inputs/seq.fa: 2
curr_seq: _CCUACGAUACGCUACUAUAUU_
curr_seq: _UAUAGUAGCGUAUCGUAGGAG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUACGAUACGCUACUAUAUU
chainId: B, chainSeq: UAUAGUAGCGUAUCGUAGGAG
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 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/CCND1-9f93156b/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCND1-9f93156b/inputs/seq.fa: 2
curr_seq: _CCUACGAUACGCUACUAUAUU_
curr_seq: _UAUAGUAGCGUAUCGUAGGAG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUACGAUACGCUACUAUAUU
chainId: B, chainSeq: UAUAGUAGCGUAUCGUAGGAG
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 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/CCND1-9f93156b/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCND1-9f93156b/inputs/seq.fa: 2
curr_seq: _CCUACGAUACGCUACUAUAUU_
curr_seq: _UAUAGUAGCGUAUCGUAGGAG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUACGAUACGCUACUAUAUU
chainId: B, chainSeq: UAUAGUAGCGUAUCGUAGGAG
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 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/CCND1-9f93156b/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CCND1-9f93156b/inputs/seq.fa: 2
curr_seq: _CCUACGAUACGCUACUAUAUU_
curr_seq: _UAUAGUAGCGUAUCGUAGGAG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUACGAUACGCUACUAUAUU
chainId: B, chainSeq: UAUAGUAGCGUAUCGUAGGAG
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 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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: 645.599828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 645.599828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.977823 (E_RNA)
where:
Base-Base interactions energy: -2.379
where: short stacking energy: -2.379
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 746.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.672 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 645.599828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 645.599828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.977823 (E_RNA)
where:
Base-Base interactions energy: -2.379
where: short stacking energy: -2.379
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 746.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.672 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 645.599828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 645.599828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.977823 (E_RNA)
where:
Base-Base interactions energy: -2.379
where: short stacking energy: -2.379
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 746.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.672 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 645.599828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 645.599828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.977823 (E_RNA)
where:
Base-Base interactions energy: -2.379
where: short stacking energy: -2.379
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 746.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.672 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 645.599828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 645.599828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.977823 (E_RNA)
where:
Base-Base interactions energy: -2.379
where: short stacking energy: -2.379
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 746.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.672 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 645.599828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 645.599828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.977823 (E_RNA)
where:
Base-Base interactions energy: -2.379
where: short stacking energy: -2.379
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 746.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.672 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 645.599828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 645.599828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.977823 (E_RNA)
where:
Base-Base interactions energy: -2.379
where: short stacking energy: -2.379
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 746.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.672 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 645.599828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 645.599828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.977823 (E_RNA)
where:
Base-Base interactions energy: -2.379
where: short stacking energy: -2.379
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 746.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.672 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 645.599828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 645.599828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.977823 (E_RNA)
where:
Base-Base interactions energy: -2.379
where: short stacking energy: -2.379
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 746.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.672 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 645.599828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 645.599828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.977823 (E_RNA)
where:
Base-Base interactions energy: -2.379
where: short stacking energy: -2.379
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 746.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.672 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -354.615958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.615958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.656978 (E_RNA)
where:
Base-Base interactions energy: -249.576
where: short stacking energy: -92.201
Base-Backbone interact. energy: -0.987
local terms energy: -112.093516
where:
bonds (distance) C4'-P energy: -26.354
bonds (distance) P-C4' energy: -26.226
flat angles C4'-P-C4' energy: -26.700
flat angles P-C4'-P energy: -10.044
tors. eta vs tors. theta energy: -22.770
Dist. restrs. and SS energy: 8.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -317.314059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.314059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.298472 (E_RNA)
where:
Base-Base interactions energy: -206.854
where: short stacking energy: -63.542
Base-Backbone interact. energy: -0.176
local terms energy: -119.365979
where:
bonds (distance) C4'-P energy: -25.863
bonds (distance) P-C4' energy: -30.387
flat angles C4'-P-C4' energy: -27.187
flat angles P-C4'-P energy: -15.706
tors. eta vs tors. theta energy: -20.223
Dist. restrs. and SS energy: 6.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -356.885857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.885857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.916047 (E_RNA)
where:
Base-Base interactions energy: -254.847
where: short stacking energy: -99.459
Base-Backbone interact. energy: 0.065
local terms energy: -113.824994
where:
bonds (distance) C4'-P energy: -19.194
bonds (distance) P-C4' energy: -28.552
flat angles C4'-P-C4' energy: -23.406
flat angles P-C4'-P energy: -18.859
tors. eta vs tors. theta energy: -23.814
Dist. restrs. and SS energy: 11.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -340.487702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.487702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.974897 (E_RNA)
where:
Base-Base interactions energy: -254.355
where: short stacking energy: -92.120
Base-Backbone interact. energy: -0.217
local terms energy: -96.269002
where:
bonds (distance) C4'-P energy: -27.282
bonds (distance) P-C4' energy: -24.529
flat angles C4'-P-C4' energy: -12.807
flat angles P-C4'-P energy: -14.889
tors. eta vs tors. theta energy: -16.762
Dist. restrs. and SS energy: 9.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -285.479645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.479645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.502253 (E_RNA)
where:
Base-Base interactions energy: -204.988
where: short stacking energy: -64.748
Base-Backbone interact. energy: -0.099
local terms energy: -88.415315
where:
bonds (distance) C4'-P energy: -21.131
bonds (distance) P-C4' energy: -28.308
flat angles C4'-P-C4' energy: -20.454
flat angles P-C4'-P energy: -4.569
tors. eta vs tors. theta energy: -13.954
Dist. restrs. and SS energy: 8.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -357.183871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.183871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.653614 (E_RNA)
where:
Base-Base interactions energy: -243.803
where: short stacking energy: -89.586
Base-Backbone interact. energy: -0.137
local terms energy: -121.034822
where:
bonds (distance) C4'-P energy: -30.006
bonds (distance) P-C4' energy: -27.325
flat angles C4'-P-C4' energy: -24.135
flat angles P-C4'-P energy: -15.127
tors. eta vs tors. theta energy: -24.442
Dist. restrs. and SS energy: 7.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -330.145316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.145316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.692769 (E_RNA)
where:
Base-Base interactions energy: -242.482
where: short stacking energy: -100.828
Base-Backbone interact. energy: -0.689
local terms energy: -99.522465
where:
bonds (distance) C4'-P energy: -18.695
bonds (distance) P-C4' energy: -23.205
flat angles C4'-P-C4' energy: -20.988
flat angles P-C4'-P energy: -9.554
tors. eta vs tors. theta energy: -27.081
Dist. restrs. and SS energy: 12.547 (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: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -236.713451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.713451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.696693 (E_RNA)
where:
Base-Base interactions energy: -155.888
where: short stacking energy: -63.618
Base-Backbone interact. energy: -0.754
local terms energy: -101.549661
where:
bonds (distance) C4'-P energy: -26.671
bonds (distance) P-C4' energy: -22.911
flat angles C4'-P-C4' energy: -28.106
flat angles P-C4'-P energy: -7.351
tors. eta vs tors. theta energy: -16.511
Dist. restrs. and SS energy: 19.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -222.725734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.725734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.135967 (E_RNA)
where:
Base-Base interactions energy: -159.407
where: short stacking energy: -56.878
Base-Backbone interact. energy: -1.073
local terms energy: -74.391537
where:
bonds (distance) C4'-P energy: -19.935
bonds (distance) P-C4' energy: -18.390
flat angles C4'-P-C4' energy: -21.913
flat angles P-C4'-P energy: -8.094
tors. eta vs tors. theta energy: -6.060
Dist. restrs. and SS energy: 11.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -275.577207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.577207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.029794 (E_RNA)
where:
Base-Base interactions energy: -201.820
where: short stacking energy: -73.348
Base-Backbone interact. energy: -0.512
local terms energy: -88.697627
where:
bonds (distance) C4'-P energy: -24.156
bonds (distance) P-C4' energy: -19.466
flat angles C4'-P-C4' energy: -18.296
flat angles P-C4'-P energy: -5.953
tors. eta vs tors. theta energy: -20.827
Dist. restrs. and SS energy: 15.453 (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: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -380.258643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.258643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.712069 (E_RNA)
where:
Base-Base interactions energy: -276.865
where: short stacking energy: -89.859
Base-Backbone interact. energy: -0.622
local terms energy: -111.225467
where:
bonds (distance) C4'-P energy: -28.876
bonds (distance) P-C4' energy: -34.281
flat angles C4'-P-C4' energy: -16.965
flat angles P-C4'-P energy: -11.207
tors. eta vs tors. theta energy: -19.896
Dist. restrs. and SS energy: 8.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -384.740165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.740165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.423920 (E_RNA)
where:
Base-Base interactions energy: -266.371
where: short stacking energy: -88.171
Base-Backbone interact. energy: -0.795
local terms energy: -121.258157
where:
bonds (distance) C4'-P energy: -31.240
bonds (distance) P-C4' energy: -29.159
flat angles C4'-P-C4' energy: -21.743
flat angles P-C4'-P energy: -17.187
tors. eta vs tors. theta energy: -21.930
Dist. restrs. and SS energy: 3.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -378.750284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.750284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.342220 (E_RNA)
where:
Base-Base interactions energy: -272.923
where: short stacking energy: -99.131
Base-Backbone interact. energy: -0.164
local terms energy: -120.399559
where:
bonds (distance) C4'-P energy: -29.479
bonds (distance) P-C4' energy: -30.474
flat angles C4'-P-C4' energy: -16.321
flat angles P-C4'-P energy: -15.751
tors. eta vs tors. theta energy: -28.375
Dist. restrs. and SS energy: 13.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -306.156257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.156257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.949254 (E_RNA)
where:
Base-Base interactions energy: -205.223
where: short stacking energy: -75.817
Base-Backbone interact. energy: -0.047
local terms energy: -108.679197
where:
bonds (distance) C4'-P energy: -26.177
bonds (distance) P-C4' energy: -28.309
flat angles C4'-P-C4' energy: -20.687
flat angles P-C4'-P energy: -16.733
tors. eta vs tors. theta energy: -16.774
Dist. restrs. and SS energy: 7.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -357.561702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.561702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.796299 (E_RNA)
where:
Base-Base interactions energy: -261.016
where: short stacking energy: -90.943
Base-Backbone interact. energy: -1.096
local terms energy: -99.683710
where:
bonds (distance) C4'-P energy: -26.687
bonds (distance) P-C4' energy: -23.297
flat angles C4'-P-C4' energy: -22.415
flat angles P-C4'-P energy: -12.708
tors. eta vs tors. theta energy: -14.577
Dist. restrs. and SS energy: 4.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -404.962828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.962828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.224245 (E_RNA)
where:
Base-Base interactions energy: -295.001
where: short stacking energy: -107.439
Base-Backbone interact. energy: -0.390
local terms energy: -115.832672
where:
bonds (distance) C4'-P energy: -21.045
bonds (distance) P-C4' energy: -24.988
flat angles C4'-P-C4' energy: -23.980
flat angles P-C4'-P energy: -18.818
tors. eta vs tors. theta energy: -27.002
Dist. restrs. and SS energy: 6.261 (S_DIST_RNA)
chem. 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: -362.582045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.582045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.359229 (E_RNA)
where:
Base-Base interactions energy: -268.102
where: short stacking energy: -104.813
Base-Backbone interact. energy: -0.196
local terms energy: -99.061374
where:
bonds (distance) C4'-P energy: -18.043
bonds (distance) P-C4' energy: -30.066
flat angles C4'-P-C4' energy: -20.410
flat angles P-C4'-P energy: -7.591
tors. eta vs tors. theta energy: -22.952
Dist. restrs. and SS energy: 4.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -285.458262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.458262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.210227 (E_RNA)
where:
Base-Base interactions energy: -203.311
where: short stacking energy: -81.561
Base-Backbone interact. energy: -0.745
local terms energy: -94.154033
where:
bonds (distance) C4'-P energy: -16.109
bonds (distance) P-C4' energy: -28.741
flat angles C4'-P-C4' energy: -13.759
flat angles P-C4'-P energy: -21.124
tors. eta vs tors. theta energy: -14.421
Dist. restrs. and SS energy: 12.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -278.002315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.002315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.376629 (E_RNA)
where:
Base-Base interactions energy: -191.784
where: short stacking energy: -71.290
Base-Backbone interact. energy: -0.340
local terms energy: -99.663721
where:
bonds (distance) C4'-P energy: -25.659
bonds (distance) P-C4' energy: -19.745
flat angles C4'-P-C4' energy: -25.204
flat angles P-C4'-P energy: -11.744
tors. eta vs tors. theta energy: -17.311
Dist. restrs. and SS energy: 13.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -268.567436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.567436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.680532 (E_RNA)
where:
Base-Base interactions energy: -185.658
where: short stacking energy: -74.887
Base-Backbone interact. energy: 0.222
local terms energy: -101.243673
where:
bonds (distance) C4'-P energy: -25.423
bonds (distance) P-C4' energy: -18.975
flat angles C4'-P-C4' energy: -18.605
flat angles P-C4'-P energy: -18.498
tors. eta vs tors. theta energy: -19.742
Dist. restrs. and SS energy: 18.113 (S_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: -389.522456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.522456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.614165 (E_RNA)
where:
Base-Base interactions energy: -287.416
where: short stacking energy: -93.919
Base-Backbone interact. energy: -0.383
local terms energy: -110.815041
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -26.623
flat angles C4'-P-C4' energy: -14.959
flat angles P-C4'-P energy: -22.100
tors. eta vs tors. theta energy: -21.014
Dist. restrs. and SS energy: 9.092 (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: 2
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -396.258609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.258609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.901870 (E_RNA)
where:
Base-Base interactions energy: -282.089
where: short stacking energy: -99.610
Base-Backbone interact. energy: -1.825
local terms energy: -117.001317
where:
bonds (distance) C4'-P energy: -27.011
bonds (distance) P-C4' energy: -27.530
flat angles C4'-P-C4' energy: -24.128
flat angles P-C4'-P energy: -11.230
tors. eta vs tors. theta energy: -27.102
Dist. restrs. and SS energy: 3.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -411.788584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.788584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.830389 (E_RNA)
where:
Base-Base interactions energy: -312.226
where: short stacking energy: -112.422
Base-Backbone interact. energy: -0.158
local terms energy: -105.350415
where:
bonds (distance) C4'-P energy: -31.459
bonds (distance) P-C4' energy: -20.613
flat angles C4'-P-C4' energy: -10.300
flat angles P-C4'-P energy: -15.983
tors. eta vs tors. theta energy: -26.996
Dist. restrs. and SS energy: 5.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -306.242127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.242127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.955421 (E_RNA)
where:
Base-Base interactions energy: -211.648
where: short stacking energy: -72.133
Base-Backbone interact. energy: -1.686
local terms energy: -103.839996
where:
bonds (distance) C4'-P energy: -29.716
bonds (distance) P-C4' energy: -26.844
flat angles C4'-P-C4' energy: -19.560
flat angles P-C4'-P energy: -15.294
tors. eta vs tors. theta energy: -12.427
Dist. restrs. and SS energy: 10.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -441.804589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.804589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.564829 (E_RNA)
where:
Base-Base interactions energy: -318.567
where: short stacking energy: -115.952
Base-Backbone interact. energy: -0.651
local terms energy: -129.346619
where:
bonds (distance) C4'-P energy: -28.341
bonds (distance) P-C4' energy: -28.611
flat angles C4'-P-C4' energy: -21.190
flat angles P-C4'-P energy: -15.415
tors. eta vs tors. theta energy: -35.790
Dist. restrs. and SS energy: 6.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -345.309661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.309661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.844256 (E_RNA)
where:
Base-Base interactions energy: -257.296
where: short stacking energy: -100.325
Base-Backbone interact. energy: -0.879
local terms energy: -98.669569
where:
bonds (distance) C4'-P energy: -27.722
bonds (distance) P-C4' energy: -24.838
flat angles C4'-P-C4' energy: -3.820
flat angles P-C4'-P energy: -17.572
tors. eta vs tors. theta energy: -24.717
Dist. restrs. and SS energy: 11.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -401.354079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.354079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.598627 (E_RNA)
where:
Base-Base interactions energy: -289.865
where: short stacking energy: -102.403
Base-Backbone interact. energy: -1.110
local terms energy: -115.624182
where:
bonds (distance) C4'-P energy: -19.886
bonds (distance) P-C4' energy: -30.152
flat angles C4'-P-C4' energy: -21.952
flat angles P-C4'-P energy: -14.780
tors. eta vs tors. theta energy: -28.854
Dist. restrs. and SS energy: 5.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -298.001384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.001384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.519244 (E_RNA)
where:
Base-Base interactions energy: -206.285
where: short stacking energy: -89.243
Base-Backbone interact. energy: -0.752
local terms energy: -103.666526
where:
bonds (distance) C4'-P energy: -14.379
bonds (distance) P-C4' energy: -33.720
flat angles C4'-P-C4' energy: -19.851
flat angles P-C4'-P energy: -13.035
tors. eta vs tors. theta energy: -22.681
Dist. restrs. and SS energy: 11.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -322.349990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.349990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.177383 (E_RNA)
where:
Base-Base interactions energy: -240.967
where: short stacking energy: -85.548
Base-Backbone interact. energy: -1.228
local terms energy: -92.981827
where:
bonds (distance) C4'-P energy: -22.197
bonds (distance) P-C4' energy: -20.768
flat angles C4'-P-C4' energy: -19.393
flat angles P-C4'-P energy: -10.203
tors. eta vs tors. theta energy: -20.420
Dist. restrs. and SS energy: 12.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -305.670558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.670558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.847205 (E_RNA)
where:
Base-Base interactions energy: -216.287
where: short stacking energy: -84.716
Base-Backbone interact. energy: -1.439
local terms energy: -103.121326
where:
bonds (distance) C4'-P energy: -20.248
bonds (distance) P-C4' energy: -27.086
flat angles C4'-P-C4' energy: -26.327
flat angles P-C4'-P energy: -4.268
tors. eta vs tors. theta energy: -25.193
Dist. restrs. and SS energy: 15.177 (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: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -408.234575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.234575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.197676 (E_RNA)
where:
Base-Base interactions energy: -296.296
where: short stacking energy: -106.359
Base-Backbone interact. energy: -0.175
local terms energy: -119.726583
where:
bonds (distance) C4'-P energy: -25.658
bonds (distance) P-C4' energy: -31.001
flat angles C4'-P-C4' energy: -20.780
flat angles P-C4'-P energy: -15.209
tors. eta vs tors. theta energy: -27.079
Dist. restrs. and SS energy: 7.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -439.409487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.409487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.451581 (E_RNA)
where:
Base-Base interactions energy: -324.011
where: short stacking energy: -116.475
Base-Backbone interact. energy: -0.267
local terms energy: -119.172929
where:
bonds (distance) C4'-P energy: -24.251
bonds (distance) P-C4' energy: -30.236
flat angles C4'-P-C4' energy: -26.425
flat angles P-C4'-P energy: -9.925
tors. eta vs tors. theta energy: -28.337
Dist. restrs. and SS energy: 4.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -398.749710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.749710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.019019 (E_RNA)
where:
Base-Base interactions energy: -288.299
where: short stacking energy: -102.000
Base-Backbone interact. energy: 4.910
local terms energy: -122.630057
where:
bonds (distance) C4'-P energy: -26.430
bonds (distance) P-C4' energy: -34.873
flat angles C4'-P-C4' energy: -23.602
flat angles P-C4'-P energy: -13.610
tors. eta vs tors. theta energy: -24.114
Dist. restrs. and SS energy: 7.269 (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: 7
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -447.817635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.817635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.769418 (E_RNA)
where:
Base-Base interactions energy: -318.971
where: short stacking energy: -120.689
Base-Backbone interact. energy: -1.878
local terms energy: -133.919942
where:
bonds (distance) C4'-P energy: -23.167
bonds (distance) P-C4' energy: -28.296
flat angles C4'-P-C4' energy: -27.616
flat angles P-C4'-P energy: -18.106
tors. eta vs tors. theta energy: -36.735
Dist. restrs. and SS energy: 6.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -325.229771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.229771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.779861 (E_RNA)
where:
Base-Base interactions energy: -225.651
where: short stacking energy: -92.757
Base-Backbone interact. energy: -1.053
local terms energy: -113.106795
where:
bonds (distance) C4'-P energy: -25.700
bonds (distance) P-C4' energy: -26.309
flat angles C4'-P-C4' energy: -19.502
flat angles P-C4'-P energy: -23.369
tors. eta vs tors. theta energy: -18.227
Dist. restrs. and SS energy: 14.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -433.991778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.991778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.878033 (E_RNA)
where:
Base-Base interactions energy: -319.465
where: short stacking energy: -110.083
Base-Backbone interact. energy: -0.695
local terms energy: -116.718095
where:
bonds (distance) C4'-P energy: -18.208
bonds (distance) P-C4' energy: -28.671
flat angles C4'-P-C4' energy: -25.934
flat angles P-C4'-P energy: -14.625
tors. eta vs tors. theta energy: -29.281
Dist. restrs. and SS energy: 2.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -347.324691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.324691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.400424 (E_RNA)
where:
Base-Base interactions energy: -245.409
where: short stacking energy: -95.944
Base-Backbone interact. energy: -0.657
local terms energy: -112.334522
where:
bonds (distance) C4'-P energy: -27.290
bonds (distance) P-C4' energy: -18.731
flat angles C4'-P-C4' energy: -23.741
flat angles P-C4'-P energy: -15.099
tors. eta vs tors. theta energy: -27.473
Dist. restrs. and SS energy: 11.076 (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: 5
Temperature: 1.250000
Total energy: -363.407857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.407857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.500889 (E_RNA)
where:
Base-Base interactions energy: -272.786
where: short stacking energy: -97.450
Base-Backbone interact. energy: -0.009
local terms energy: -94.706564
where:
bonds (distance) C4'-P energy: -16.181
bonds (distance) P-C4' energy: -20.223
flat angles C4'-P-C4' energy: -20.167
flat angles P-C4'-P energy: -16.203
tors. eta vs tors. theta energy: -21.932
Dist. restrs. and SS energy: 4.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -379.465722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.465722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.281130 (E_RNA)
where:
Base-Base interactions energy: -279.797
where: short stacking energy: -98.182
Base-Backbone interact. energy: -0.010
local terms energy: -105.474367
where:
bonds (distance) C4'-P energy: -20.636
bonds (distance) P-C4' energy: -18.817
flat angles C4'-P-C4' energy: -21.433
flat angles P-C4'-P energy: -13.810
tors. eta vs tors. theta energy: -30.778
Dist. restrs. and SS energy: 5.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -312.400556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.400556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.052548 (E_RNA)
where:
Base-Base interactions energy: -224.883
where: short stacking energy: -85.268
Base-Backbone interact. energy: -0.991
local terms energy: -105.178408
where:
bonds (distance) C4'-P energy: -18.769
bonds (distance) P-C4' energy: -26.261
flat angles C4'-P-C4' energy: -21.816
flat angles P-C4'-P energy: -15.166
tors. eta vs tors. theta energy: -23.168
Dist. restrs. and SS energy: 18.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -442.491384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.491384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.487208 (E_RNA)
where:
Base-Base interactions energy: -323.200
where: short stacking energy: -119.938
Base-Backbone interact. energy: -0.595
local terms energy: -122.711203
where:
bonds (distance) C4'-P energy: -29.866
bonds (distance) P-C4' energy: -31.195
flat angles C4'-P-C4' energy: -28.355
flat angles P-C4'-P energy: -10.012
tors. eta vs tors. theta energy: -23.283
Dist. restrs. and SS energy: 3.996 (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: 1
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -399.867796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.867796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.922620 (E_RNA)
where:
Base-Base interactions energy: -286.235
where: short stacking energy: -96.878
Base-Backbone interact. energy: -0.171
local terms energy: -122.986305
where:
bonds (distance) C4'-P energy: -27.174
bonds (distance) P-C4' energy: -31.340
flat angles C4'-P-C4' energy: -27.733
flat angles P-C4'-P energy: -15.119
tors. eta vs tors. theta energy: -21.621
Dist. restrs. and SS energy: 7.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.469 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -455.013727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.013727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.626531 (E_RNA)
where:
Base-Base interactions energy: -324.065
where: short stacking energy: -128.956
Base-Backbone interact. energy: -0.104
local terms energy: -138.303784
where:
bonds (distance) C4'-P energy: -28.023
bonds (distance) P-C4' energy: -26.602
flat angles C4'-P-C4' energy: -30.346
flat angles P-C4'-P energy: -15.822
tors. eta vs tors. theta energy: -37.510
Dist. restrs. and SS energy: 5.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -396.226968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.226968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.915043 (E_RNA)
where:
Base-Base interactions energy: -283.404
where: short stacking energy: -111.599
Base-Backbone interact. energy: -0.680
local terms energy: -120.831722
where:
bonds (distance) C4'-P energy: -24.735
bonds (distance) P-C4' energy: -26.040
flat angles C4'-P-C4' energy: -26.476
flat angles P-C4'-P energy: -21.762
tors. eta vs tors. theta energy: -21.819
Dist. restrs. and SS energy: 8.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -450.744656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.744656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.240133 (E_RNA)
where:
Base-Base interactions energy: -310.372
where: short stacking energy: -115.244
Base-Backbone interact. energy: -0.287
local terms energy: -141.581383
where:
bonds (distance) C4'-P energy: -29.598
bonds (distance) P-C4' energy: -35.109
flat angles C4'-P-C4' energy: -26.193
flat angles P-C4'-P energy: -14.997
tors. eta vs tors. theta energy: -35.684
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: 6, replica: 5
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -342.707877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.707877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.595838 (E_RNA)
where:
Base-Base interactions energy: -239.576
where: short stacking energy: -80.883
Base-Backbone interact. energy: -0.160
local terms energy: -107.859904
where:
bonds (distance) C4'-P energy: -24.463
bonds (distance) P-C4' energy: -28.745
flat angles C4'-P-C4' energy: -23.112
flat angles P-C4'-P energy: -15.058
tors. eta vs tors. theta energy: -16.482
Dist. restrs. and SS energy: 4.888 (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: 4
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -389.961872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.961872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.738459 (E_RNA)
where:
Base-Base interactions energy: -288.007
where: short stacking energy: -107.101
Base-Backbone interact. energy: 2.783
local terms energy: -111.514633
where:
bonds (distance) C4'-P energy: -19.887
bonds (distance) P-C4' energy: -29.731
flat angles C4'-P-C4' energy: -18.386
flat angles P-C4'-P energy: -14.869
tors. eta vs tors. theta energy: -28.641
Dist. restrs. and SS energy: 6.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -366.665246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.665246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.592069 (E_RNA)
where:
Base-Base interactions energy: -265.585
where: short stacking energy: -103.799
Base-Backbone interact. energy: 2.195
local terms energy: -118.202423
where:
bonds (distance) C4'-P energy: -30.926
bonds (distance) P-C4' energy: -24.441
flat angles C4'-P-C4' energy: -17.558
flat angles P-C4'-P energy: -13.114
tors. eta vs tors. theta energy: -32.164
Dist. restrs. and SS energy: 14.927 (S_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: -399.833677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.833677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.563814 (E_RNA)
where:
Base-Base interactions energy: -289.131
where: short stacking energy: -104.380
Base-Backbone interact. energy: -0.301
local terms energy: -116.131970
where:
bonds (distance) C4'-P energy: -20.007
bonds (distance) P-C4' energy: -23.889
flat angles C4'-P-C4' energy: -22.212
flat angles P-C4'-P energy: -15.532
tors. eta vs tors. theta energy: -34.492
Dist. restrs. and SS energy: 5.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -348.394022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.394022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.920117 (E_RNA)
where:
Base-Base interactions energy: -256.138
where: short stacking energy: -101.712
Base-Backbone interact. energy: 0.006
local terms energy: -102.788090
where:
bonds (distance) C4'-P energy: -20.809
bonds (distance) P-C4' energy: -18.831
flat angles C4'-P-C4' energy: -22.762
flat angles P-C4'-P energy: -3.473
tors. eta vs tors. theta energy: -36.913
Dist. restrs. and SS energy: 10.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -438.237262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.237262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.766517 (E_RNA)
where:
Base-Base interactions energy: -307.861
where: short stacking energy: -121.475
Base-Backbone interact. energy: -0.730
local terms energy: -134.175833
where:
bonds (distance) C4'-P energy: -28.294
bonds (distance) P-C4' energy: -30.676
flat angles C4'-P-C4' energy: -31.830
flat angles P-C4'-P energy: -14.901
tors. eta vs tors. theta energy: -28.474
Dist. restrs. and SS energy: 4.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -476.941682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.941682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.358038 (E_RNA)
where:
Base-Base interactions energy: -341.478
where: short stacking energy: -142.329
Base-Backbone interact. energy: -0.733
local terms energy: -140.421072
where:
bonds (distance) C4'-P energy: -24.371
bonds (distance) P-C4' energy: -27.165
flat angles C4'-P-C4' energy: -27.298
flat angles P-C4'-P energy: -26.116
tors. eta vs tors. theta energy: -35.470
Dist. restrs. and SS energy: 5.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -414.775035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.775035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.942911 (E_RNA)
where:
Base-Base interactions energy: -308.393
where: short stacking energy: -98.143
Base-Backbone interact. energy: 0.974
local terms energy: -112.447286
where:
bonds (distance) C4'-P energy: -28.967
bonds (distance) P-C4' energy: -25.484
flat angles C4'-P-C4' energy: -24.303
flat angles P-C4'-P energy: -12.891
tors. eta vs tors. theta energy: -20.803
Dist. restrs. and SS energy: 2.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.924 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -456.244143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.244143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.400844 (E_RNA)
where:
Base-Base interactions energy: -336.492
where: short stacking energy: -120.650
Base-Backbone interact. energy: -0.373
local terms energy: -120.536291
where:
bonds (distance) C4'-P energy: -23.663
bonds (distance) P-C4' energy: -21.059
flat angles C4'-P-C4' energy: -23.601
flat angles P-C4'-P energy: -17.540
tors. eta vs tors. theta energy: -34.673
Dist. restrs. and SS energy: 1.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -385.679274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.679274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.935182 (E_RNA)
where:
Base-Base interactions energy: -283.596
where: short stacking energy: -96.942
Base-Backbone interact. energy: -0.308
local terms energy: -110.030746
where:
bonds (distance) C4'-P energy: -26.900
bonds (distance) P-C4' energy: -25.474
flat angles C4'-P-C4' energy: -24.163
flat angles P-C4'-P energy: -11.968
tors. eta vs tors. theta energy: -21.526
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: 5
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -388.545742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.545742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.295634 (E_RNA)
where:
Base-Base interactions energy: -277.714
where: short stacking energy: -110.852
Base-Backbone interact. energy: -1.777
local terms energy: -117.804822
where:
bonds (distance) C4'-P energy: -23.501
bonds (distance) P-C4' energy: -25.295
flat angles C4'-P-C4' energy: -22.592
flat angles P-C4'-P energy: -20.608
tors. eta vs tors. theta energy: -25.809
Dist. restrs. and SS energy: 8.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -378.023501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.023501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.506504 (E_RNA)
where:
Base-Base interactions energy: -266.268
where: short stacking energy: -97.142
Base-Backbone interact. energy: 2.132
local terms energy: -121.370032
where:
bonds (distance) C4'-P energy: -24.342
bonds (distance) P-C4' energy: -22.484
flat angles C4'-P-C4' energy: -24.403
flat angles P-C4'-P energy: -21.769
tors. eta vs tors. theta energy: -28.371
Dist. restrs. and SS energy: 7.483 (S_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: -414.786698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.786698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.901890 (E_RNA)
where:
Base-Base interactions energy: -298.871
where: short stacking energy: -110.807
Base-Backbone interact. energy: -0.227
local terms energy: -121.803936
where:
bonds (distance) C4'-P energy: -25.534
bonds (distance) P-C4' energy: -31.475
flat angles C4'-P-C4' energy: -25.230
flat angles P-C4'-P energy: -8.597
tors. eta vs tors. theta energy: -30.967
Dist. restrs. and SS energy: 6.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -372.100413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.100413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.549417 (E_RNA)
where:
Base-Base interactions energy: -276.038
where: short stacking energy: -105.508
Base-Backbone interact. energy: 1.649
local terms energy: -113.161257
where:
bonds (distance) C4'-P energy: -20.784
bonds (distance) P-C4' energy: -23.236
flat angles C4'-P-C4' energy: -25.625
flat angles P-C4'-P energy: -16.690
tors. eta vs tors. theta energy: -26.827
Dist. restrs. and SS energy: 15.449 (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: 8
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -338.496963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.496963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.699184 (E_RNA)
where:
Base-Base interactions energy: -248.525
where: short stacking energy: -94.753
Base-Backbone interact. energy: 0.564
local terms energy: -98.738403
where:
bonds (distance) C4'-P energy: -13.166
bonds (distance) P-C4' energy: -22.841
flat angles C4'-P-C4' energy: -24.074
flat angles P-C4'-P energy: -11.356
tors. eta vs tors. theta energy: -27.301
Dist. restrs. and SS energy: 8.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -503.064307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.064307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.014280 (E_RNA)
where:
Base-Base interactions energy: -357.933
where: short stacking energy: -131.921
Base-Backbone interact. energy: -0.234
local terms energy: -146.847621
where:
bonds (distance) C4'-P energy: -26.558
bonds (distance) P-C4' energy: -28.263
flat angles C4'-P-C4' energy: -32.133
flat angles P-C4'-P energy: -24.064
tors. eta vs tors. theta energy: -35.830
Dist. restrs. and SS energy: 1.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -432.604755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.604755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.907358 (E_RNA)
where:
Base-Base interactions energy: -305.400
where: short stacking energy: -115.400
Base-Backbone interact. energy: -0.075
local terms energy: -130.432610
where:
bonds (distance) C4'-P energy: -30.971
bonds (distance) P-C4' energy: -31.004
flat angles C4'-P-C4' energy: -19.681
flat angles P-C4'-P energy: -17.704
tors. eta vs tors. theta energy: -31.074
Dist. restrs. and SS energy: 3.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -482.164832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.164832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.120774 (E_RNA)
where:
Base-Base interactions energy: -340.813
where: short stacking energy: -119.411
Base-Backbone interact. energy: -0.039
local terms energy: -142.269481
where:
bonds (distance) C4'-P energy: -28.320
bonds (distance) P-C4' energy: -32.007
flat angles C4'-P-C4' energy: -23.719
flat angles P-C4'-P energy: -21.540
tors. eta vs tors. theta energy: -36.682
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: 4, replica: 1
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -395.543312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.543312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.523575 (E_RNA)
where:
Base-Base interactions energy: -280.474
where: short stacking energy: -100.680
Base-Backbone interact. energy: 0.313
local terms energy: -121.530186
where:
bonds (distance) C4'-P energy: -23.690
bonds (distance) P-C4' energy: -32.266
flat angles C4'-P-C4' energy: -24.033
flat angles P-C4'-P energy: -14.448
tors. eta vs tors. theta energy: -27.093
Dist. restrs. and SS energy: 5.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -424.143235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.143235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.465743 (E_RNA)
where:
Base-Base interactions energy: -303.975
where: short stacking energy: -118.278
Base-Backbone interact. energy: 0.020
local terms energy: -123.510747
where:
bonds (distance) C4'-P energy: -27.987
bonds (distance) P-C4' energy: -27.514
flat angles C4'-P-C4' energy: -21.455
flat angles P-C4'-P energy: -16.803
tors. eta vs tors. theta energy: -29.752
Dist. restrs. and SS energy: 3.323 (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: 2
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -364.374138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.374138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.590651 (E_RNA)
where:
Base-Base interactions energy: -269.073
where: short stacking energy: -99.083
Base-Backbone interact. energy: -1.481
local terms energy: -101.036882
where:
bonds (distance) C4'-P energy: -19.290
bonds (distance) P-C4' energy: -24.518
flat angles C4'-P-C4' energy: -18.367
flat angles P-C4'-P energy: -17.261
tors. eta vs tors. theta energy: -21.601
Dist. restrs. and SS energy: 7.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -416.305977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.305977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.621766 (E_RNA)
where:
Base-Base interactions energy: -305.898
where: short stacking energy: -116.433
Base-Backbone interact. energy: 0.697
local terms energy: -121.420843
where:
bonds (distance) C4'-P energy: -16.072
bonds (distance) P-C4' energy: -21.430
flat angles C4'-P-C4' energy: -30.221
flat angles P-C4'-P energy: -21.493
tors. eta vs tors. theta energy: -32.205
Dist. restrs. and SS energy: 10.316 (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: 4
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -383.820132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.820132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.235671 (E_RNA)
where:
Base-Base interactions energy: -275.322
where: short stacking energy: -94.618
Base-Backbone interact. energy: 0.004
local terms energy: -118.917450
where:
bonds (distance) C4'-P energy: -25.637
bonds (distance) P-C4' energy: -34.183
flat angles C4'-P-C4' energy: -18.954
flat angles P-C4'-P energy: -14.498
tors. eta vs tors. theta energy: -25.644
Dist. restrs. and SS energy: 10.416 (S_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: -341.275301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.275301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.579676 (E_RNA)
where:
Base-Base interactions energy: -244.134
where: short stacking energy: -85.065
Base-Backbone interact. energy: -0.015
local terms energy: -107.431384
where:
bonds (distance) C4'-P energy: -19.626
bonds (distance) P-C4' energy: -27.066
flat angles C4'-P-C4' energy: -24.397
flat angles P-C4'-P energy: -8.680
tors. eta vs tors. theta energy: -27.662
Dist. restrs. and SS energy: 10.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -372.375199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.375199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.734927 (E_RNA)
where:
Base-Base interactions energy: -269.626
where: short stacking energy: -101.800
Base-Backbone interact. energy: 1.810
local terms energy: -116.918639
where:
bonds (distance) C4'-P energy: -24.995
bonds (distance) P-C4' energy: -20.824
flat angles C4'-P-C4' energy: -24.994
flat angles P-C4'-P energy: -19.061
tors. eta vs tors. theta energy: -27.045
Dist. restrs. and SS energy: 12.360 (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: 7
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -502.751090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.751090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.135895 (E_RNA)
where:
Base-Base interactions energy: -363.532
where: short stacking energy: -135.078
Base-Backbone interact. energy: -0.133
local terms energy: -141.471278
where:
bonds (distance) C4'-P energy: -28.002
bonds (distance) P-C4' energy: -28.502
flat angles C4'-P-C4' energy: -28.627
flat angles P-C4'-P energy: -18.994
tors. eta vs tors. theta energy: -37.345
Dist. restrs. and SS energy: 2.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -499.716158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.716158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.776881 (E_RNA)
where:
Base-Base interactions energy: -356.723
where: short stacking energy: -127.213
Base-Backbone interact. energy: -0.100
local terms energy: -144.004112
where:
bonds (distance) C4'-P energy: -26.343
bonds (distance) P-C4' energy: -33.159
flat angles C4'-P-C4' energy: -26.435
flat angles P-C4'-P energy: -19.068
tors. eta vs tors. theta energy: -39.000
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -420.715665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.715665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.278458 (E_RNA)
where:
Base-Base interactions energy: -301.826
where: short stacking energy: -102.393
Base-Backbone interact. energy: 0.146
local terms energy: -121.598874
where:
bonds (distance) C4'-P energy: -22.511
bonds (distance) P-C4' energy: -31.793
flat angles C4'-P-C4' energy: -26.787
flat angles P-C4'-P energy: -17.733
tors. eta vs tors. theta energy: -22.774
Dist. restrs. and SS energy: 2.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -431.383857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.383857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.662177 (E_RNA)
where:
Base-Base interactions energy: -314.665
where: short stacking energy: -117.489
Base-Backbone interact. energy: 0.581
local terms energy: -124.675934
where:
bonds (distance) C4'-P energy: -30.730
bonds (distance) P-C4' energy: -32.578
flat angles C4'-P-C4' energy: -19.578
flat angles P-C4'-P energy: -14.796
tors. eta vs tors. theta energy: -26.994
Dist. restrs. and SS energy: 7.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -387.560928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.560928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.188083 (E_RNA)
where:
Base-Base interactions energy: -273.548
where: short stacking energy: -100.753
Base-Backbone interact. energy: -2.294
local terms energy: -122.345703
where:
bonds (distance) C4'-P energy: -29.067
bonds (distance) P-C4' energy: -27.415
flat angles C4'-P-C4' energy: -21.568
flat angles P-C4'-P energy: -18.275
tors. eta vs tors. theta energy: -26.021
Dist. restrs. and SS energy: 10.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -436.613120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.613120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.561324 (E_RNA)
where:
Base-Base interactions energy: -315.142
where: short stacking energy: -110.888
Base-Backbone interact. energy: -0.457
local terms energy: -122.962034
where:
bonds (distance) C4'-P energy: -25.798
bonds (distance) P-C4' energy: -27.580
flat angles C4'-P-C4' energy: -22.768
flat angles P-C4'-P energy: -15.458
tors. eta vs tors. theta energy: -31.358
Dist. restrs. and SS energy: 1.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -355.576150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.576150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.084184 (E_RNA)
where:
Base-Base interactions energy: -258.807
where: short stacking energy: -81.398
Base-Backbone interact. energy: -1.383
local terms energy: -107.246111
where:
bonds (distance) C4'-P energy: -26.579
bonds (distance) P-C4' energy: -25.813
flat angles C4'-P-C4' energy: -15.383
flat angles P-C4'-P energy: -14.203
tors. eta vs tors. theta energy: -25.267
Dist. restrs. and SS energy: 11.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -357.666624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.666624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.666692 (E_RNA)
where:
Base-Base interactions energy: -260.126
where: short stacking energy: -107.369
Base-Backbone interact. energy: 0.239
local terms energy: -111.356499
where:
bonds (distance) C4'-P energy: -19.477
bonds (distance) P-C4' energy: -25.770
flat angles C4'-P-C4' energy: -22.766
flat angles P-C4'-P energy: -18.573
tors. eta vs tors. theta energy: -24.771
Dist. restrs. and SS energy: 13.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -409.638396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.638396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.229121 (E_RNA)
where:
Base-Base interactions energy: -293.741
where: short stacking energy: -108.908
Base-Backbone interact. energy: 2.251
local terms energy: -127.808219
where:
bonds (distance) C4'-P energy: -25.685
bonds (distance) P-C4' energy: -29.788
flat angles C4'-P-C4' energy: -21.636
flat angles P-C4'-P energy: -16.974
tors. eta vs tors. theta energy: -33.724
Dist. restrs. and SS energy: 9.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -460.433345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.433345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.825844 (E_RNA)
where:
Base-Base interactions energy: -341.779
where: short stacking energy: -125.653
Base-Backbone interact. energy: -0.106
local terms energy: -118.940728
where:
bonds (distance) C4'-P energy: -21.129
bonds (distance) P-C4' energy: -10.960
flat angles C4'-P-C4' energy: -24.628
flat angles P-C4'-P energy: -23.472
tors. eta vs tors. theta energy: -38.752
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: 1, replica: 7
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -501.017084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.017084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.365280 (E_RNA)
where:
Base-Base interactions energy: -362.167
where: short stacking energy: -131.735
Base-Backbone interact. energy: -0.611
local terms energy: -139.587436
where:
bonds (distance) C4'-P energy: -29.684
bonds (distance) P-C4' energy: -28.924
flat angles C4'-P-C4' energy: -29.379
flat angles P-C4'-P energy: -19.464
tors. eta vs tors. theta energy: -32.138
Dist. restrs. and SS energy: 1.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -510.022874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.022874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.488917 (E_RNA)
where:
Base-Base interactions energy: -370.589
where: short stacking energy: -130.486
Base-Backbone interact. energy: -0.294
local terms energy: -139.606459
where:
bonds (distance) C4'-P energy: -27.711
bonds (distance) P-C4' energy: -29.074
flat angles C4'-P-C4' energy: -23.765
flat angles P-C4'-P energy: -17.686
tors. eta vs tors. theta energy: -41.371
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: 5
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -431.256979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.256979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.880516 (E_RNA)
where:
Base-Base interactions energy: -315.019
where: short stacking energy: -116.856
Base-Backbone interact. energy: 0.231
local terms energy: -127.207291
where:
bonds (distance) C4'-P energy: -20.948
bonds (distance) P-C4' energy: -27.772
flat angles C4'-P-C4' energy: -27.995
flat angles P-C4'-P energy: -17.598
tors. eta vs tors. theta energy: -32.894
Dist. restrs. and SS energy: 10.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -419.343128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.343128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.670494 (E_RNA)
where:
Base-Base interactions energy: -295.154
where: short stacking energy: -100.465
Base-Backbone interact. energy: -0.018
local terms energy: -125.498841
where:
bonds (distance) C4'-P energy: -27.130
bonds (distance) P-C4' energy: -34.548
flat angles C4'-P-C4' energy: -26.712
flat angles P-C4'-P energy: -9.349
tors. eta vs tors. theta energy: -27.760
Dist. restrs. and SS energy: 1.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -451.473855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.473855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.969355 (E_RNA)
where:
Base-Base interactions energy: -323.952
where: short stacking energy: -116.415
Base-Backbone interact. energy: -0.310
local terms energy: -131.707600
where:
bonds (distance) C4'-P energy: -22.504
bonds (distance) P-C4' energy: -29.512
flat angles C4'-P-C4' energy: -23.115
flat angles P-C4'-P energy: -18.474
tors. eta vs tors. theta energy: -38.102
Dist. restrs. and SS energy: 4.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -401.413735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.413735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.344921 (E_RNA)
where:
Base-Base interactions energy: -290.817
where: short stacking energy: -108.881
Base-Backbone interact. energy: -1.982
local terms energy: -113.546387
where:
bonds (distance) C4'-P energy: -16.602
bonds (distance) P-C4' energy: -22.708
flat angles C4'-P-C4' energy: -28.667
flat angles P-C4'-P energy: -18.065
tors. eta vs tors. theta energy: -27.504
Dist. restrs. and SS energy: 4.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -342.943729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.943729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.714248 (E_RNA)
where:
Base-Base interactions energy: -235.664
where: short stacking energy: -97.094
Base-Backbone interact. energy: -1.061
local terms energy: -117.989906
where:
bonds (distance) C4'-P energy: -27.996
bonds (distance) P-C4' energy: -27.873
flat angles C4'-P-C4' energy: -22.400
flat angles P-C4'-P energy: -13.667
tors. eta vs tors. theta energy: -26.054
Dist. restrs. and SS energy: 11.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -352.287379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.287379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.528111 (E_RNA)
where:
Base-Base interactions energy: -246.660
where: short stacking energy: -91.019
Base-Backbone interact. energy: -0.782
local terms energy: -115.085876
where:
bonds (distance) C4'-P energy: -23.022
bonds (distance) P-C4' energy: -18.312
flat angles C4'-P-C4' energy: -32.624
flat angles P-C4'-P energy: -14.428
tors. eta vs tors. theta energy: -26.700
Dist. restrs. and SS energy: 10.241 (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: 10
Temperature: 1.300000
Total energy: -478.401444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.401444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.620869 (E_RNA)
where:
Base-Base interactions energy: -357.429
where: short stacking energy: -134.569
Base-Backbone interact. energy: -0.018
local terms energy: -121.174502
where:
bonds (distance) C4'-P energy: -13.935
bonds (distance) P-C4' energy: -21.057
flat angles C4'-P-C4' energy: -25.623
flat angles P-C4'-P energy: -16.203
tors. eta vs tors. theta energy: -44.357
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: 10, replica: 4
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -391.750351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.750351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.757618 (E_RNA)
where:
Base-Base interactions energy: -297.091
where: short stacking energy: -116.198
Base-Backbone interact. energy: -0.851
local terms energy: -108.815718
where:
bonds (distance) C4'-P energy: -24.418
bonds (distance) P-C4' energy: -14.763
flat angles C4'-P-C4' energy: -23.508
flat angles P-C4'-P energy: -14.192
tors. eta vs tors. theta energy: -31.935
Dist. restrs. and SS energy: 15.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -503.037384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.037384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.390513 (E_RNA)
where:
Base-Base interactions energy: -367.917
where: short stacking energy: -131.641
Base-Backbone interact. energy: -0.806
local terms energy: -138.991887
where:
bonds (distance) C4'-P energy: -25.133
bonds (distance) P-C4' energy: -25.840
flat angles C4'-P-C4' energy: -24.938
flat angles P-C4'-P energy: -23.285
tors. eta vs tors. theta energy: -39.795
Dist. restrs. and SS energy: 3.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -513.440319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.440319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.018577 (E_RNA)
where:
Base-Base interactions energy: -369.352
where: short stacking energy: -135.128
Base-Backbone interact. energy: -0.424
local terms energy: -144.242510
where:
bonds (distance) C4'-P energy: -23.524
bonds (distance) P-C4' energy: -31.704
flat angles C4'-P-C4' energy: -28.207
flat angles P-C4'-P energy: -20.908
tors. eta vs tors. theta energy: -39.899
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: 3, replica: 5
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -434.665596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.665596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.558198 (E_RNA)
where:
Base-Base interactions energy: -300.747
where: short stacking energy: -114.009
Base-Backbone interact. energy: 4.903
local terms energy: -144.714999
where:
bonds (distance) C4'-P energy: -31.936
bonds (distance) P-C4' energy: -30.834
flat angles C4'-P-C4' energy: -31.424
flat angles P-C4'-P energy: -21.592
tors. eta vs tors. theta energy: -28.929
Dist. restrs. and SS energy: 5.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -462.077636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.077636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.992199 (E_RNA)
where:
Base-Base interactions energy: -316.658
where: short stacking energy: -124.097
Base-Backbone interact. energy: -0.283
local terms energy: -150.050954
where:
bonds (distance) C4'-P energy: -31.380
bonds (distance) P-C4' energy: -26.752
flat angles C4'-P-C4' energy: -32.813
flat angles P-C4'-P energy: -21.724
tors. eta vs tors. theta energy: -37.382
Dist. restrs. and SS energy: 4.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -438.310244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.310244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.871459 (E_RNA)
where:
Base-Base interactions energy: -310.804
where: short stacking energy: -112.326
Base-Backbone interact. energy: -0.106
local terms energy: -130.961455
where:
bonds (distance) C4'-P energy: -26.846
bonds (distance) P-C4' energy: -31.033
flat angles C4'-P-C4' energy: -24.302
flat angles P-C4'-P energy: -21.631
tors. eta vs tors. theta energy: -27.150
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: 6, replica: 1
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -449.220333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.220333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.931160 (E_RNA)
where:
Base-Base interactions energy: -324.826
where: short stacking energy: -115.463
Base-Backbone interact. energy: 0.713
local terms energy: -128.817431
where:
bonds (distance) C4'-P energy: -21.200
bonds (distance) P-C4' energy: -23.840
flat angles C4'-P-C4' energy: -26.502
flat angles P-C4'-P energy: -22.051
tors. eta vs tors. theta energy: -35.224
Dist. restrs. and SS energy: 3.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -373.633085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.633085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.880387 (E_RNA)
where:
Base-Base interactions energy: -263.631
where: short stacking energy: -90.226
Base-Backbone interact. energy: -1.577
local terms energy: -120.672029
where:
bonds (distance) C4'-P energy: -22.988
bonds (distance) P-C4' energy: -30.314
flat angles C4'-P-C4' energy: -26.933
flat angles P-C4'-P energy: -17.291
tors. eta vs tors. theta energy: -23.146
Dist. restrs. and SS energy: 12.247 (S_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: 11
Temperature: 1.250000
Total energy: -479.853376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.853376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.082916 (E_RNA)
where:
Base-Base interactions energy: -355.180
where: short stacking energy: -131.960
Base-Backbone interact. energy: -0.018
local terms energy: -124.884640
where:
bonds (distance) C4'-P energy: -10.087
bonds (distance) P-C4' energy: -27.785
flat angles C4'-P-C4' energy: -31.229
flat angles P-C4'-P energy: -15.218
tors. eta vs tors. theta energy: -40.565
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: 2
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -393.435266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.435266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.369043 (E_RNA)
where:
Base-Base interactions energy: -292.116
where: short stacking energy: -107.806
Base-Backbone interact. energy: -0.797
local terms energy: -105.054870
where:
bonds (distance) C4'-P energy: -16.411
bonds (distance) P-C4' energy: -19.549
flat angles C4'-P-C4' energy: -22.069
flat angles P-C4'-P energy: -16.129
tors. eta vs tors. theta energy: -30.897
Dist. restrs. and SS energy: 2.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -389.086031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.086031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.883394 (E_RNA)
where:
Base-Base interactions energy: -282.837
where: short stacking energy: -103.764
Base-Backbone interact. energy: 2.212
local terms energy: -113.258568
where:
bonds (distance) C4'-P energy: -21.529
bonds (distance) P-C4' energy: -32.746
flat angles C4'-P-C4' energy: -20.796
flat angles P-C4'-P energy: -11.307
tors. eta vs tors. theta energy: -26.881
Dist. restrs. and SS energy: 4.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -531.339309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.339309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.756998 (E_RNA)
where:
Base-Base interactions energy: -383.430
where: short stacking energy: -143.626
Base-Backbone interact. energy: -0.546
local terms energy: -148.041396
where:
bonds (distance) C4'-P energy: -26.476
bonds (distance) P-C4' energy: -25.014
flat angles C4'-P-C4' energy: -31.271
flat angles P-C4'-P energy: -22.122
tors. eta vs tors. theta energy: -43.159
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -499.100637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.100637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.786835 (E_RNA)
where:
Base-Base interactions energy: -367.188
where: short stacking energy: -134.139
Base-Backbone interact. energy: -0.491
local terms energy: -132.107497
where:
bonds (distance) C4'-P energy: -21.975
bonds (distance) P-C4' energy: -28.626
flat angles C4'-P-C4' energy: -27.603
flat angles P-C4'-P energy: -19.385
tors. eta vs tors. theta energy: -34.519
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -458.972190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.972190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.756036 (E_RNA)
where:
Base-Base interactions energy: -320.887
where: short stacking energy: -116.702
Base-Backbone interact. energy: 0.426
local terms energy: -144.295199
where:
bonds (distance) C4'-P energy: -25.648
bonds (distance) P-C4' energy: -28.921
flat angles C4'-P-C4' energy: -31.292
flat angles P-C4'-P energy: -20.535
tors. eta vs tors. theta energy: -37.899
Dist. restrs. and SS energy: 5.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -448.373539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.373539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.650976 (E_RNA)
where:
Base-Base interactions energy: -316.581
where: short stacking energy: -120.590
Base-Backbone interact. energy: 3.069
local terms energy: -140.139216
where:
bonds (distance) C4'-P energy: -30.090
bonds (distance) P-C4' energy: -27.049
flat angles C4'-P-C4' energy: -30.261
flat angles P-C4'-P energy: -19.475
tors. eta vs tors. theta energy: -33.264
Dist. restrs. and SS energy: 5.277 (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: 1
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -480.295810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.295810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.680893 (E_RNA)
where:
Base-Base interactions energy: -340.898
where: short stacking energy: -130.231
Base-Backbone interact. energy: -0.028
local terms energy: -141.755422
where:
bonds (distance) C4'-P energy: -28.326
bonds (distance) P-C4' energy: -21.189
flat angles C4'-P-C4' energy: -27.802
flat angles P-C4'-P energy: -24.511
tors. eta vs tors. theta energy: -39.927
Dist. restrs. and SS energy: 2.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -439.432540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.432540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.293011 (E_RNA)
where:
Base-Base interactions energy: -316.671
where: short stacking energy: -124.302
Base-Backbone interact. energy: -0.102
local terms energy: -126.520305
where:
bonds (distance) C4'-P energy: -25.077
bonds (distance) P-C4' energy: -19.780
flat angles C4'-P-C4' energy: -32.259
flat angles P-C4'-P energy: -19.459
tors. eta vs tors. theta energy: -29.946
Dist. restrs. and SS energy: 3.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -500.669093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.669093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.925327 (E_RNA)
where:
Base-Base interactions energy: -365.613
where: short stacking energy: -141.920
Base-Backbone interact. energy: 0.024
local terms energy: -135.336602
where:
bonds (distance) C4'-P energy: -22.607
bonds (distance) P-C4' energy: -18.362
flat angles C4'-P-C4' energy: -26.995
flat angles P-C4'-P energy: -21.293
tors. eta vs tors. theta energy: -46.080
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: 8, replica: 8
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -404.189314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.189314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.820498 (E_RNA)
where:
Base-Base interactions energy: -281.888
where: short stacking energy: -102.225
Base-Backbone interact. energy: 1.612
local terms energy: -134.544380
where:
bonds (distance) C4'-P energy: -26.521
bonds (distance) P-C4' energy: -31.346
flat angles C4'-P-C4' energy: -22.748
flat angles P-C4'-P energy: -22.151
tors. eta vs tors. theta energy: -31.779
Dist. restrs. and SS energy: 10.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -395.998180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.998180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.494178 (E_RNA)
where:
Base-Base interactions energy: -279.899
where: short stacking energy: -103.416
Base-Backbone interact. energy: 0.017
local terms energy: -124.612511
where:
bonds (distance) C4'-P energy: -25.535
bonds (distance) P-C4' energy: -30.878
flat angles C4'-P-C4' energy: -19.303
flat angles P-C4'-P energy: -14.219
tors. eta vs tors. theta energy: -34.677
Dist. restrs. and SS energy: 8.496 (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: 2
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -402.623236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.623236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.194551 (E_RNA)
where:
Base-Base interactions energy: -308.640
where: short stacking energy: -118.172
Base-Backbone interact. energy: -0.085
local terms energy: -98.312606
where:
bonds (distance) C4'-P energy: -9.083
bonds (distance) P-C4' energy: -19.931
flat angles C4'-P-C4' energy: -23.940
flat angles P-C4'-P energy: -11.100
tors. eta vs tors. theta energy: -34.258
Dist. restrs. and SS energy: 2.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -540.499853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.499853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.611970 (E_RNA)
where:
Base-Base interactions energy: -387.541
where: short stacking energy: -148.940
Base-Backbone interact. energy: -0.123
local terms energy: -152.947850
where:
bonds (distance) C4'-P energy: -30.805
bonds (distance) P-C4' energy: -28.050
flat angles C4'-P-C4' energy: -28.821
flat angles P-C4'-P energy: -19.524
tors. eta vs tors. theta energy: -45.748
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: 2, replica: 10
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -472.285586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.285586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.356680 (E_RNA)
where:
Base-Base interactions energy: -332.824
where: short stacking energy: -122.552
Base-Backbone interact. energy: -0.671
local terms energy: -143.861837
where:
bonds (distance) C4'-P energy: -28.332
bonds (distance) P-C4' energy: -30.724
flat angles C4'-P-C4' energy: -28.782
flat angles P-C4'-P energy: -21.392
tors. eta vs tors. theta energy: -34.631
Dist. restrs. and SS energy: 5.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -489.573325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.573325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.663159 (E_RNA)
where:
Base-Base interactions energy: -357.405
where: short stacking energy: -132.603
Base-Backbone interact. energy: -0.760
local terms energy: -132.960604
where:
bonds (distance) C4'-P energy: -28.214
bonds (distance) P-C4' energy: -25.472
flat angles C4'-P-C4' energy: -26.022
flat angles P-C4'-P energy: -18.526
tors. eta vs tors. theta energy: -34.726
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -496.403779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.403779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.560284 (E_RNA)
where:
Base-Base interactions energy: -358.662
where: short stacking energy: -137.544
Base-Backbone interact. energy: -0.120
local terms energy: -138.778612
where:
bonds (distance) C4'-P energy: -22.647
bonds (distance) P-C4' energy: -22.970
flat angles C4'-P-C4' energy: -31.618
flat angles P-C4'-P energy: -21.059
tors. eta vs tors. theta energy: -40.485
Dist. restrs. and SS energy: 1.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -446.551058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.551058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.658277 (E_RNA)
where:
Base-Base interactions energy: -312.875
where: short stacking energy: -121.554
Base-Backbone interact. energy: -0.008
local terms energy: -137.775726
where:
bonds (distance) C4'-P energy: -30.245
bonds (distance) P-C4' energy: -31.061
flat angles C4'-P-C4' energy: -24.324
flat angles P-C4'-P energy: -19.708
tors. eta vs tors. theta energy: -32.437
Dist. restrs. and SS energy: 4.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -502.020803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.020803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.150393 (E_RNA)
where:
Base-Base interactions energy: -358.335
where: short stacking energy: -132.019
Base-Backbone interact. energy: -0.003
local terms energy: -143.812476
where:
bonds (distance) C4'-P energy: -25.943
bonds (distance) P-C4' energy: -22.744
flat angles C4'-P-C4' energy: -31.348
flat angles P-C4'-P energy: -19.624
tors. eta vs tors. theta energy: -44.154
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: 7, replica: 3
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -426.267819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.267819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.130173 (E_RNA)
where:
Base-Base interactions energy: -292.794
where: short stacking energy: -108.975
Base-Backbone interact. energy: 0.913
local terms energy: -138.249185
where:
bonds (distance) C4'-P energy: -31.836
bonds (distance) P-C4' energy: -25.181
flat angles C4'-P-C4' energy: -26.486
flat angles P-C4'-P energy: -21.114
tors. eta vs tors. theta energy: -33.632
Dist. restrs. and SS energy: 3.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -443.761286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.761286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.365969 (E_RNA)
where:
Base-Base interactions energy: -322.414
where: short stacking energy: -116.180
Base-Backbone interact. energy: 0.197
local terms energy: -125.148700
where:
bonds (distance) C4'-P energy: -24.778
bonds (distance) P-C4' energy: -22.340
flat angles C4'-P-C4' energy: -23.756
flat angles P-C4'-P energy: -20.024
tors. eta vs tors. theta energy: -34.251
Dist. restrs. and SS energy: 3.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -405.277668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.277668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.461822 (E_RNA)
where:
Base-Base interactions energy: -296.468
where: short stacking energy: -105.859
Base-Backbone interact. energy: 0.032
local terms energy: -117.026420
where:
bonds (distance) C4'-P energy: -26.140
bonds (distance) P-C4' energy: -24.464
flat angles C4'-P-C4' energy: -18.512
flat angles P-C4'-P energy: -18.139
tors. eta vs tors. theta energy: -29.771
Dist. restrs. and SS energy: 8.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -408.116420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.116420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.479423 (E_RNA)
where:
Base-Base interactions energy: -287.620
where: short stacking energy: -98.844
Base-Backbone interact. energy: -0.022
local terms energy: -127.838787
where:
bonds (distance) C4'-P energy: -24.007
bonds (distance) P-C4' energy: -26.475
flat angles C4'-P-C4' energy: -22.612
flat angles P-C4'-P energy: -20.280
tors. eta vs tors. theta energy: -34.465
Dist. restrs. and SS energy: 7.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -539.332501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.332501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.550785 (E_RNA)
where:
Base-Base interactions energy: -381.417
where: short stacking energy: -145.203
Base-Backbone interact. energy: -0.003
local terms energy: -158.130789
where:
bonds (distance) C4'-P energy: -27.766
bonds (distance) P-C4' energy: -30.960
flat angles C4'-P-C4' energy: -28.420
flat angles P-C4'-P energy: -24.625
tors. eta vs tors. theta energy: -46.360
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: 10
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -491.191577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.191577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.402416 (E_RNA)
where:
Base-Base interactions energy: -344.817
where: short stacking energy: -129.237
Base-Backbone interact. energy: -0.424
local terms energy: -151.160909
where:
bonds (distance) C4'-P energy: -24.351
bonds (distance) P-C4' energy: -31.742
flat angles C4'-P-C4' energy: -33.153
flat angles P-C4'-P energy: -21.202
tors. eta vs tors. theta energy: -40.713
Dist. restrs. and SS energy: 5.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -514.073972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.073972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.986504 (E_RNA)
where:
Base-Base interactions energy: -363.753
where: short stacking energy: -136.353
Base-Backbone interact. energy: -0.141
local terms energy: -151.092366
where:
bonds (distance) C4'-P energy: -21.647
bonds (distance) P-C4' energy: -30.861
flat angles C4'-P-C4' energy: -26.485
flat angles P-C4'-P energy: -27.524
tors. eta vs tors. theta energy: -44.575
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -483.856752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.856752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.468976 (E_RNA)
where:
Base-Base interactions energy: -354.533
where: short stacking energy: -135.487
Base-Backbone interact. energy: -0.056
local terms energy: -130.880342
where:
bonds (distance) C4'-P energy: -22.438
bonds (distance) P-C4' energy: -28.085
flat angles C4'-P-C4' energy: -25.581
flat angles P-C4'-P energy: -23.587
tors. eta vs tors. theta energy: -31.188
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -513.378308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.378308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.486522 (E_RNA)
where:
Base-Base interactions energy: -365.032
where: short stacking energy: -134.365
Base-Backbone interact. energy: 0.166
local terms energy: -148.621027
where:
bonds (distance) C4'-P energy: -27.322
bonds (distance) P-C4' energy: -27.683
flat angles C4'-P-C4' energy: -31.852
flat angles P-C4'-P energy: -19.840
tors. eta vs tors. theta energy: -41.924
Dist. restrs. and SS energy: 0.108 (S_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: 14
Temperature: 1.150000
Total energy: -434.055449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.055449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.659527 (E_RNA)
where:
Base-Base interactions energy: -306.044
where: short stacking energy: -113.414
Base-Backbone interact. energy: -0.006
local terms energy: -130.609951
where:
bonds (distance) C4'-P energy: -30.293
bonds (distance) P-C4' energy: -18.760
flat angles C4'-P-C4' energy: -28.269
flat angles P-C4'-P energy: -23.815
tors. eta vs tors. theta energy: -29.474
Dist. restrs. and SS energy: 2.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -438.591998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.591998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.723645 (E_RNA)
where:
Base-Base interactions energy: -322.576
where: short stacking energy: -116.119
Base-Backbone interact. energy: -0.216
local terms energy: -119.931240
where:
bonds (distance) C4'-P energy: -22.063
bonds (distance) P-C4' energy: -21.070
flat angles C4'-P-C4' energy: -24.635
flat angles P-C4'-P energy: -16.256
tors. eta vs tors. theta energy: -35.907
Dist. restrs. and SS energy: 4.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -424.903063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.903063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.667598 (E_RNA)
where:
Base-Base interactions energy: -317.864
where: short stacking energy: -118.539
Base-Backbone interact. energy: -0.040
local terms energy: -108.763733
where:
bonds (distance) C4'-P energy: -19.870
bonds (distance) P-C4' energy: -25.938
flat angles C4'-P-C4' energy: -24.142
flat angles P-C4'-P energy: -9.817
tors. eta vs tors. theta energy: -28.998
Dist. restrs. and SS energy: 1.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -468.882014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.882014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.428812 (E_RNA)
where:
Base-Base interactions energy: -344.365
where: short stacking energy: -124.928
Base-Backbone interact. energy: 1.217
local terms energy: -126.280708
where:
bonds (distance) C4'-P energy: -18.723
bonds (distance) P-C4' energy: -22.533
flat angles C4'-P-C4' energy: -26.777
flat angles P-C4'-P energy: -18.995
tors. eta vs tors. theta energy: -39.254
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: 10, replica: 4
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -389.159062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.159062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.261346 (E_RNA)
where:
Base-Base interactions energy: -271.049
where: short stacking energy: -108.823
Base-Backbone interact. energy: -0.850
local terms energy: -124.362792
where:
bonds (distance) C4'-P energy: -25.687
bonds (distance) P-C4' energy: -19.803
flat angles C4'-P-C4' energy: -26.788
flat angles P-C4'-P energy: -19.333
tors. eta vs tors. theta energy: -32.752
Dist. restrs. and SS energy: 7.102 (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: 6
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -552.272924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.272924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.583492 (E_RNA)
where:
Base-Base interactions energy: -387.504
where: short stacking energy: -148.158
Base-Backbone interact. energy: -0.001
local terms energy: -165.078392
where:
bonds (distance) C4'-P energy: -30.830
bonds (distance) P-C4' energy: -27.463
flat angles C4'-P-C4' energy: -34.548
flat angles P-C4'-P energy: -24.854
tors. eta vs tors. theta energy: -47.383
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: 1
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -521.443790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.443790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.499651 (E_RNA)
where:
Base-Base interactions energy: -371.192
where: short stacking energy: -144.960
Base-Backbone interact. energy: -0.097
local terms energy: -151.210542
where:
bonds (distance) C4'-P energy: -26.392
bonds (distance) P-C4' energy: -27.309
flat angles C4'-P-C4' energy: -31.158
flat angles P-C4'-P energy: -24.656
tors. eta vs tors. theta energy: -41.696
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: 3, replica: 10
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -468.383051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.383051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.971663 (E_RNA)
where:
Base-Base interactions energy: -340.315
where: short stacking energy: -129.038
Base-Backbone interact. energy: -0.241
local terms energy: -129.415431
where:
bonds (distance) C4'-P energy: -22.985
bonds (distance) P-C4' energy: -30.534
flat angles C4'-P-C4' energy: -26.082
flat angles P-C4'-P energy: -14.667
tors. eta vs tors. theta energy: -35.148
Dist. restrs. and SS energy: 1.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -525.145701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.145701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.403101 (E_RNA)
where:
Base-Base interactions energy: -377.223
where: short stacking energy: -143.606
Base-Backbone interact. energy: -0.001
local terms energy: -148.179406
where:
bonds (distance) C4'-P energy: -25.035
bonds (distance) P-C4' energy: -24.812
flat angles C4'-P-C4' energy: -31.002
flat angles P-C4'-P energy: -21.386
tors. eta vs tors. theta energy: -45.946
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: 5, replica: 7
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -466.768895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.768895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.222384 (E_RNA)
where:
Base-Base interactions energy: -339.032
where: short stacking energy: -125.899
Base-Backbone interact. energy: -0.760
local terms energy: -129.430869
where:
bonds (distance) C4'-P energy: -26.381
bonds (distance) P-C4' energy: -27.904
flat angles C4'-P-C4' energy: -27.422
flat angles P-C4'-P energy: -7.936
tors. eta vs tors. theta energy: -39.788
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: 6, replica: 8
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -451.976534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.976534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.187906 (E_RNA)
where:
Base-Base interactions energy: -334.299
where: short stacking energy: -127.167
Base-Backbone interact. energy: 0.047
local terms energy: -119.936789
where:
bonds (distance) C4'-P energy: -21.010
bonds (distance) P-C4' energy: -23.473
flat angles C4'-P-C4' energy: -24.423
flat angles P-C4'-P energy: -16.260
tors. eta vs tors. theta energy: -34.770
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: 7, replica: 5
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -422.889715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.889715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.077553 (E_RNA)
where:
Base-Base interactions energy: -315.835
where: short stacking energy: -112.529
Base-Backbone interact. energy: -0.174
local terms energy: -111.266711
where:
bonds (distance) C4'-P energy: -12.465
bonds (distance) P-C4' energy: -24.931
flat angles C4'-P-C4' energy: -24.877
flat angles P-C4'-P energy: -16.842
tors. eta vs tors. theta energy: -32.152
Dist. restrs. and SS energy: 4.188 (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: 2
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -487.831329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.831329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.136786 (E_RNA)
where:
Base-Base interactions energy: -358.516
where: short stacking energy: -136.560
Base-Backbone interact. energy: -0.020
local terms energy: -129.601092
where:
bonds (distance) C4'-P energy: -21.498
bonds (distance) P-C4' energy: -23.146
flat angles C4'-P-C4' energy: -20.782
flat angles P-C4'-P energy: -18.069
tors. eta vs tors. theta energy: -46.106
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: 9, replica: 3
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -427.426309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.426309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.534462 (E_RNA)
where:
Base-Base interactions energy: -310.106
where: short stacking energy: -118.380
Base-Backbone interact. energy: -0.181
local terms energy: -120.247651
where:
bonds (distance) C4'-P energy: -24.615
bonds (distance) P-C4' energy: -17.921
flat angles C4'-P-C4' energy: -31.703
flat angles P-C4'-P energy: -13.671
tors. eta vs tors. theta energy: -32.337
Dist. restrs. and SS energy: 3.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -408.029915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.029915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.364018 (E_RNA)
where:
Base-Base interactions energy: -289.262
where: short stacking energy: -112.168
Base-Backbone interact. energy: -1.033
local terms energy: -125.069243
where:
bonds (distance) C4'-P energy: -19.664
bonds (distance) P-C4' energy: -29.107
flat angles C4'-P-C4' energy: -27.086
flat angles P-C4'-P energy: -16.263
tors. eta vs tors. theta energy: -32.949
Dist. restrs. and SS energy: 7.334 (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: 6
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -564.734611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.734611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.898715 (E_RNA)
where:
Base-Base interactions energy: -394.488
where: short stacking energy: -154.120
Base-Backbone interact. energy: -0.001
local terms energy: -170.409778
where:
bonds (distance) C4'-P energy: -32.513
bonds (distance) P-C4' energy: -30.063
flat angles C4'-P-C4' energy: -33.485
flat angles P-C4'-P energy: -25.130
tors. eta vs tors. theta energy: -49.219
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: 2, replica: 1
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -518.177962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.177962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.039702 (E_RNA)
where:
Base-Base interactions energy: -369.240
where: short stacking energy: -141.427
Base-Backbone interact. energy: -0.095
local terms energy: -150.407260
where:
bonds (distance) C4'-P energy: -27.816
bonds (distance) P-C4' energy: -28.479
flat angles C4'-P-C4' energy: -28.987
flat angles P-C4'-P energy: -26.522
tors. eta vs tors. theta energy: -38.604
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -532.789986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.789986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.257638 (E_RNA)
where:
Base-Base interactions energy: -382.059
where: short stacking energy: -148.754
Base-Backbone interact. energy: -0.019
local terms energy: -151.251510
where:
bonds (distance) C4'-P energy: -28.065
bonds (distance) P-C4' energy: -29.309
flat angles C4'-P-C4' energy: -27.916
flat angles P-C4'-P energy: -21.326
tors. eta vs tors. theta energy: -44.636
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -466.835695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.835695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.056460 (E_RNA)
where:
Base-Base interactions energy: -337.727
where: short stacking energy: -121.047
Base-Backbone interact. energy: 0.535
local terms energy: -133.864614
where:
bonds (distance) C4'-P energy: -28.408
bonds (distance) P-C4' energy: -23.104
flat angles C4'-P-C4' energy: -32.243
flat angles P-C4'-P energy: -14.469
tors. eta vs tors. theta energy: -35.641
Dist. restrs. and SS energy: 4.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -481.549021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.549021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.953084 (E_RNA)
where:
Base-Base interactions energy: -346.072
where: short stacking energy: -127.253
Base-Backbone interact. energy: 0.133
local terms energy: -138.014294
where:
bonds (distance) C4'-P energy: -27.117
bonds (distance) P-C4' energy: -27.179
flat angles C4'-P-C4' energy: -25.228
flat angles P-C4'-P energy: -23.113
tors. eta vs tors. theta energy: -35.378
Dist. restrs. and SS energy: 2.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -456.170273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.170273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.682176 (E_RNA)
where:
Base-Base interactions energy: -326.535
where: short stacking energy: -119.277
Base-Backbone interact. energy: 3.775
local terms energy: -135.922361
where:
bonds (distance) C4'-P energy: -24.161
bonds (distance) P-C4' energy: -23.297
flat angles C4'-P-C4' energy: -32.359
flat angles P-C4'-P energy: -19.071
tors. eta vs tors. theta energy: -37.034
Dist. restrs. and SS energy: 2.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -486.386667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.386667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.062943 (E_RNA)
where:
Base-Base interactions energy: -351.872
where: short stacking energy: -133.203
Base-Backbone interact. energy: -0.557
local terms energy: -134.633689
where:
bonds (distance) C4'-P energy: -27.993
bonds (distance) P-C4' energy: -24.763
flat angles C4'-P-C4' energy: -22.145
flat angles P-C4'-P energy: -15.815
tors. eta vs tors. theta energy: -43.918
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: 8, replica: 5
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -417.872303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.872303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.693990 (E_RNA)
where:
Base-Base interactions energy: -295.578
where: short stacking energy: -113.941
Base-Backbone interact. energy: -0.334
local terms energy: -125.781921
where:
bonds (distance) C4'-P energy: -24.392
bonds (distance) P-C4' energy: -23.460
flat angles C4'-P-C4' energy: -26.371
flat angles P-C4'-P energy: -19.888
tors. eta vs tors. theta energy: -31.672
Dist. restrs. and SS energy: 3.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -427.868697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.868697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.286308 (E_RNA)
where:
Base-Base interactions energy: -297.646
where: short stacking energy: -111.723
Base-Backbone interact. energy: -0.057
local terms energy: -131.582701
where:
bonds (distance) C4'-P energy: -27.684
bonds (distance) P-C4' energy: -21.961
flat angles C4'-P-C4' energy: -23.392
flat angles P-C4'-P energy: -22.487
tors. eta vs tors. theta energy: -36.058
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -389.456962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.456962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.807144 (E_RNA)
where:
Base-Base interactions energy: -275.802
where: short stacking energy: -101.639
Base-Backbone interact. energy: -1.171
local terms energy: -122.833855
where:
bonds (distance) C4'-P energy: -27.451
bonds (distance) P-C4' energy: -22.192
flat angles C4'-P-C4' energy: -25.766
flat angles P-C4'-P energy: -18.952
tors. eta vs tors. theta energy: -28.473
Dist. restrs. and SS energy: 10.350 (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: 6
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -558.700910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.700910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.900189 (E_RNA)
where:
Base-Base interactions energy: -395.268
where: short stacking energy: -154.493
Base-Backbone interact. energy: -0.007
local terms energy: -163.625770
where:
bonds (distance) C4'-P energy: -28.294
bonds (distance) P-C4' energy: -24.247
flat angles C4'-P-C4' energy: -34.157
flat angles P-C4'-P energy: -27.027
tors. eta vs tors. theta energy: -49.902
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -551.166195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.166195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.352826 (E_RNA)
where:
Base-Base interactions energy: -389.291
where: short stacking energy: -153.052
Base-Backbone interact. energy: -0.001
local terms energy: -162.061091
where:
bonds (distance) C4'-P energy: -28.731
bonds (distance) P-C4' energy: -29.047
flat angles C4'-P-C4' energy: -31.822
flat angles P-C4'-P energy: -24.665
tors. eta vs tors. theta energy: -47.796
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: 1
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -502.232356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.232356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.630567 (E_RNA)
where:
Base-Base interactions energy: -361.047
where: short stacking energy: -142.780
Base-Backbone interact. energy: -0.359
local terms energy: -141.333757
where:
bonds (distance) C4'-P energy: -26.470
bonds (distance) P-C4' energy: -29.255
flat angles C4'-P-C4' energy: -26.066
flat angles P-C4'-P energy: -18.947
tors. eta vs tors. theta energy: -40.594
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -502.020162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.020162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.719167 (E_RNA)
where:
Base-Base interactions energy: -355.744
where: short stacking energy: -135.239
Base-Backbone interact. energy: -0.436
local terms energy: -148.539045
where:
bonds (distance) C4'-P energy: -25.950
bonds (distance) P-C4' energy: -30.122
flat angles C4'-P-C4' energy: -29.230
flat angles P-C4'-P energy: -25.015
tors. eta vs tors. theta energy: -38.221
Dist. restrs. and SS energy: 2.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -451.662907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.662907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.493610 (E_RNA)
where:
Base-Base interactions energy: -320.162
where: short stacking energy: -113.467
Base-Backbone interact. energy: -0.695
local terms energy: -132.635929
where:
bonds (distance) C4'-P energy: -25.376
bonds (distance) P-C4' energy: -28.745
flat angles C4'-P-C4' energy: -26.772
flat angles P-C4'-P energy: -19.546
tors. eta vs tors. theta energy: -32.196
Dist. restrs. and SS energy: 1.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -511.285650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.285650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.763650 (E_RNA)
where:
Base-Base interactions energy: -369.016
where: short stacking energy: -136.883
Base-Backbone interact. energy: -0.096
local terms energy: -142.651510
where:
bonds (distance) C4'-P energy: -24.670
bonds (distance) P-C4' energy: -25.311
flat angles C4'-P-C4' energy: -27.720
flat angles P-C4'-P energy: -20.914
tors. eta vs tors. theta energy: -44.036
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: 7, replica: 8
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -442.664265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.664265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.259760 (E_RNA)
where:
Base-Base interactions energy: -328.285
where: short stacking energy: -120.024
Base-Backbone interact. energy: 0.454
local terms energy: -120.428264
where:
bonds (distance) C4'-P energy: -24.094
bonds (distance) P-C4' energy: -19.042
flat angles C4'-P-C4' energy: -25.167
flat angles P-C4'-P energy: -16.625
tors. eta vs tors. theta energy: -35.500
Dist. restrs. and SS energy: 5.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -452.956653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.956653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.447814 (E_RNA)
where:
Base-Base interactions energy: -337.185
where: short stacking energy: -122.150
Base-Backbone interact. energy: -0.066
local terms energy: -118.196577
where:
bonds (distance) C4'-P energy: -20.130
bonds (distance) P-C4' energy: -19.716
flat angles C4'-P-C4' energy: -23.850
flat angles P-C4'-P energy: -20.534
tors. eta vs tors. theta energy: -33.967
Dist. restrs. and SS energy: 2.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -400.860635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.860635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.680343 (E_RNA)
where:
Base-Base interactions energy: -292.199
where: short stacking energy: -110.992
Base-Backbone interact. energy: 2.902
local terms energy: -113.383568
where:
bonds (distance) C4'-P energy: -22.982
bonds (distance) P-C4' energy: -19.937
flat angles C4'-P-C4' energy: -25.227
flat angles P-C4'-P energy: -15.904
tors. eta vs tors. theta energy: -29.333
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: 4
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -410.008476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.008476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.793865 (E_RNA)
where:
Base-Base interactions energy: -296.877
where: short stacking energy: -109.638
Base-Backbone interact. energy: -0.683
local terms energy: -120.234428
where:
bonds (distance) C4'-P energy: -26.414
bonds (distance) P-C4' energy: -25.758
flat angles C4'-P-C4' energy: -21.787
flat angles P-C4'-P energy: -14.412
tors. eta vs tors. theta energy: -31.863
Dist. restrs. and SS energy: 7.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -550.997732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.997732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.236542 (E_RNA)
where:
Base-Base interactions energy: -392.075
where: short stacking energy: -147.125
Base-Backbone interact. energy: -0.003
local terms energy: -159.158477
where:
bonds (distance) C4'-P energy: -27.451
bonds (distance) P-C4' energy: -27.591
flat angles C4'-P-C4' energy: -32.488
flat angles P-C4'-P energy: -25.300
tors. eta vs tors. theta energy: -46.328
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -533.995376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.995376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.092994 (E_RNA)
where:
Base-Base interactions energy: -381.298
where: short stacking energy: -142.730
Base-Backbone interact. energy: -0.001
local terms energy: -152.794811
where:
bonds (distance) C4'-P energy: -26.001
bonds (distance) P-C4' energy: -26.443
flat angles C4'-P-C4' energy: -27.845
flat angles P-C4'-P energy: -26.425
tors. eta vs tors. theta energy: -46.081
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: 3, replica: 7
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -510.252709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.252709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.025463 (E_RNA)
where:
Base-Base interactions energy: -367.343
where: short stacking energy: -138.973
Base-Backbone interact. energy: -0.145
local terms energy: -143.537538
where:
bonds (distance) C4'-P energy: -24.164
bonds (distance) P-C4' energy: -30.199
flat angles C4'-P-C4' energy: -28.390
flat angles P-C4'-P energy: -21.360
tors. eta vs tors. theta energy: -39.425
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: 4, replica: 1
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -531.006057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.006057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.428852 (E_RNA)
where:
Base-Base interactions energy: -381.067
where: short stacking energy: -148.984
Base-Backbone interact. energy: -0.001
local terms energy: -150.898830
where:
bonds (distance) C4'-P energy: -23.985
bonds (distance) P-C4' energy: -26.923
flat angles C4'-P-C4' energy: -29.200
flat angles P-C4'-P energy: -23.444
tors. eta vs tors. theta energy: -47.347
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -518.035644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.035644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.261845 (E_RNA)
where:
Base-Base interactions energy: -372.080
where: short stacking energy: -140.220
Base-Backbone interact. energy: -0.039
local terms energy: -146.142200
where:
bonds (distance) C4'-P energy: -26.224
bonds (distance) P-C4' energy: -26.667
flat angles C4'-P-C4' energy: -28.521
flat angles P-C4'-P energy: -18.432
tors. eta vs tors. theta energy: -46.299
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: 10
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -438.866468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.866468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.549976 (E_RNA)
where:
Base-Base interactions energy: -315.483
where: short stacking energy: -122.443
Base-Backbone interact. energy: -0.478
local terms energy: -128.588953
where:
bonds (distance) C4'-P energy: -22.132
bonds (distance) P-C4' energy: -22.670
flat angles C4'-P-C4' energy: -31.589
flat angles P-C4'-P energy: -17.271
tors. eta vs tors. theta energy: -34.927
Dist. restrs. and SS energy: 5.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -476.588206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.588206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.816807 (E_RNA)
where:
Base-Base interactions energy: -337.879
where: short stacking energy: -128.576
Base-Backbone interact. energy: -0.550
local terms energy: -139.388213
where:
bonds (distance) C4'-P energy: -26.136
bonds (distance) P-C4' energy: -24.319
flat angles C4'-P-C4' energy: -28.662
flat angles P-C4'-P energy: -18.598
tors. eta vs tors. theta energy: -41.674
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -441.135636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.135636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.447022 (E_RNA)
where:
Base-Base interactions energy: -317.862
where: short stacking energy: -122.421
Base-Backbone interact. energy: -0.762
local terms energy: -124.822978
where:
bonds (distance) C4'-P energy: -21.864
bonds (distance) P-C4' energy: -22.778
flat angles C4'-P-C4' energy: -22.862
flat angles P-C4'-P energy: -18.287
tors. eta vs tors. theta energy: -39.032
Dist. restrs. and SS energy: 2.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -408.405793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.405793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.784804 (E_RNA)
where:
Base-Base interactions energy: -287.963
where: short stacking energy: -106.347
Base-Backbone interact. energy: -0.346
local terms energy: -125.475089
where:
bonds (distance) C4'-P energy: -25.019
bonds (distance) P-C4' energy: -26.517
flat angles C4'-P-C4' energy: -23.779
flat angles P-C4'-P energy: -22.772
tors. eta vs tors. theta energy: -27.389
Dist. restrs. and SS energy: 5.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -405.057325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.057325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.932130 (E_RNA)
where:
Base-Base interactions energy: -308.750
where: short stacking energy: -112.384
Base-Backbone interact. energy: 1.163
local terms energy: -103.344920
where:
bonds (distance) C4'-P energy: -11.549
bonds (distance) P-C4' energy: -25.268
flat angles C4'-P-C4' energy: -19.753
flat angles P-C4'-P energy: -17.113
tors. eta vs tors. theta energy: -29.661
Dist. restrs. and SS energy: 5.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -571.239951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.239951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.374281 (E_RNA)
where:
Base-Base interactions energy: -405.292
where: short stacking energy: -158.901
Base-Backbone interact. energy: -0.211
local terms energy: -165.871636
where:
bonds (distance) C4'-P energy: -27.213
bonds (distance) P-C4' energy: -30.488
flat angles C4'-P-C4' energy: -32.129
flat angles P-C4'-P energy: -24.827
tors. eta vs tors. theta energy: -51.215
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: 6
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -547.869967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.869967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.177800 (E_RNA)
where:
Base-Base interactions energy: -387.301
where: short stacking energy: -150.243
Base-Backbone interact. energy: -0.157
local terms energy: -160.720126
where:
bonds (distance) C4'-P energy: -25.995
bonds (distance) P-C4' energy: -27.473
flat angles C4'-P-C4' energy: -33.489
flat angles P-C4'-P energy: -25.833
tors. eta vs tors. theta energy: -47.931
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: 7
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -514.027820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.027820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.846038 (E_RNA)
where:
Base-Base interactions energy: -365.166
where: short stacking energy: -132.949
Base-Backbone interact. energy: -0.008
local terms energy: -149.672324
where:
bonds (distance) C4'-P energy: -29.499
bonds (distance) P-C4' energy: -27.436
flat angles C4'-P-C4' energy: -27.787
flat angles P-C4'-P energy: -23.015
tors. eta vs tors. theta energy: -41.934
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -538.172336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.172336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.793295 (E_RNA)
where:
Base-Base interactions energy: -388.556
where: short stacking energy: -155.661
Base-Backbone interact. energy: -0.004
local terms energy: -150.233196
where:
bonds (distance) C4'-P energy: -29.459
bonds (distance) P-C4' energy: -21.272
flat angles C4'-P-C4' energy: -30.704
flat angles P-C4'-P energy: -19.233
tors. eta vs tors. theta energy: -49.565
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: 5, replica: 2
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -535.697532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.697532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.991076 (E_RNA)
where:
Base-Base interactions energy: -382.599
where: short stacking energy: -148.403
Base-Backbone interact. energy: 0.106
local terms energy: -153.629849
where:
bonds (distance) C4'-P energy: -24.694
bonds (distance) P-C4' energy: -27.354
flat angles C4'-P-C4' energy: -29.595
flat angles P-C4'-P energy: -24.018
tors. eta vs tors. theta energy: -47.970
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -486.423192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.423192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.621856 (E_RNA)
where:
Base-Base interactions energy: -361.824
where: short stacking energy: -139.695
Base-Backbone interact. energy: -0.067
local terms energy: -126.730423
where:
bonds (distance) C4'-P energy: -13.949
bonds (distance) P-C4' energy: -23.657
flat angles C4'-P-C4' energy: -27.271
flat angles P-C4'-P energy: -19.125
tors. eta vs tors. theta energy: -42.729
Dist. restrs. and SS energy: 2.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -425.340992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.340992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.339068 (E_RNA)
where:
Base-Base interactions energy: -301.969
where: short stacking energy: -112.809
Base-Backbone interact. energy: -0.191
local terms energy: -131.178970
where:
bonds (distance) C4'-P energy: -20.673
bonds (distance) P-C4' energy: -28.613
flat angles C4'-P-C4' energy: -29.227
flat angles P-C4'-P energy: -15.784
tors. eta vs tors. theta energy: -36.881
Dist. restrs. and SS energy: 7.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -434.109480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.109480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.039766 (E_RNA)
where:
Base-Base interactions energy: -304.238
where: short stacking energy: -94.984
Base-Backbone interact. energy: -0.273
local terms energy: -130.528825
where:
bonds (distance) C4'-P energy: -25.461
bonds (distance) P-C4' energy: -23.554
flat angles C4'-P-C4' energy: -27.951
flat angles P-C4'-P energy: -20.827
tors. eta vs tors. theta energy: -32.736
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: 9, replica: 8
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -401.004356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.004356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.358301 (E_RNA)
where:
Base-Base interactions energy: -286.734
where: short stacking energy: -105.630
Base-Backbone interact. energy: -0.344
local terms energy: -115.280517
where:
bonds (distance) C4'-P energy: -18.545
bonds (distance) P-C4' energy: -27.283
flat angles C4'-P-C4' energy: -24.335
flat angles P-C4'-P energy: -18.405
tors. eta vs tors. theta energy: -26.713
Dist. restrs. and SS energy: 1.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -396.004918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.004918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.583644 (E_RNA)
where:
Base-Base interactions energy: -292.937
where: short stacking energy: -106.320
Base-Backbone interact. energy: 0.350
local terms energy: -105.996346
where:
bonds (distance) C4'-P energy: -21.072
bonds (distance) P-C4' energy: -20.703
flat angles C4'-P-C4' energy: -23.498
flat angles P-C4'-P energy: -10.655
tors. eta vs tors. theta energy: -30.068
Dist. restrs. and SS energy: 2.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -551.222446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.222446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.260758 (E_RNA)
where:
Base-Base interactions energy: -391.514
where: short stacking energy: -147.751
Base-Backbone interact. energy: -0.001
local terms energy: -159.745246
where:
bonds (distance) C4'-P energy: -20.899
bonds (distance) P-C4' energy: -31.721
flat angles C4'-P-C4' energy: -33.664
flat angles P-C4'-P energy: -28.170
tors. eta vs tors. theta energy: -45.292
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -552.922675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.922675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.573138 (E_RNA)
where:
Base-Base interactions energy: -392.584
where: short stacking energy: -154.756
Base-Backbone interact. energy: -0.042
local terms energy: -162.185158
where:
bonds (distance) C4'-P energy: -29.743
bonds (distance) P-C4' energy: -31.776
flat angles C4'-P-C4' energy: -29.479
flat angles P-C4'-P energy: -20.953
tors. eta vs tors. theta energy: -50.234
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -541.588319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.588319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.827163 (E_RNA)
where:
Base-Base interactions energy: -387.000
where: short stacking energy: -150.670
Base-Backbone interact. energy: -0.005
local terms energy: -154.902397
where:
bonds (distance) C4'-P energy: -28.590
bonds (distance) P-C4' energy: -25.173
flat angles C4'-P-C4' energy: -30.939
flat angles P-C4'-P energy: -24.137
tors. eta vs tors. theta energy: -46.062
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -514.378671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.378671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.875904 (E_RNA)
where:
Base-Base interactions energy: -371.657
where: short stacking energy: -136.882
Base-Backbone interact. energy: -0.643
local terms energy: -142.575733
where:
bonds (distance) C4'-P energy: -18.045
bonds (distance) P-C4' energy: -30.567
flat angles C4'-P-C4' energy: -32.458
flat angles P-C4'-P energy: -22.862
tors. eta vs tors. theta energy: -38.643
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -509.399369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.399369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.020045 (E_RNA)
where:
Base-Base interactions energy: -374.533
where: short stacking energy: -141.718
Base-Backbone interact. energy: -0.014
local terms energy: -135.473239
where:
bonds (distance) C4'-P energy: -26.250
bonds (distance) P-C4' energy: -21.632
flat angles C4'-P-C4' energy: -30.629
flat angles P-C4'-P energy: -15.535
tors. eta vs tors. theta energy: -41.427
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: 2
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -507.420882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.420882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.733056 (E_RNA)
where:
Base-Base interactions energy: -358.590
where: short stacking energy: -130.868
Base-Backbone interact. energy: -0.519
local terms energy: -148.624235
where:
bonds (distance) C4'-P energy: -29.575
bonds (distance) P-C4' energy: -30.472
flat angles C4'-P-C4' energy: -25.199
flat angles P-C4'-P energy: -21.361
tors. eta vs tors. theta energy: -42.017
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: 7, replica: 3
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -444.003166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.003166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.673763 (E_RNA)
where:
Base-Base interactions energy: -321.567
where: short stacking energy: -115.024
Base-Backbone interact. energy: -0.233
local terms energy: -122.874326
where:
bonds (distance) C4'-P energy: -21.326
bonds (distance) P-C4' energy: -27.315
flat angles C4'-P-C4' energy: -21.664
flat angles P-C4'-P energy: -21.803
tors. eta vs tors. theta energy: -30.766
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: 8, replica: 10
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -425.537848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.537848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.595079 (E_RNA)
where:
Base-Base interactions energy: -320.990
where: short stacking energy: -107.970
Base-Backbone interact. energy: -0.506
local terms energy: -110.098503
where:
bonds (distance) C4'-P energy: -19.640
bonds (distance) P-C4' energy: -24.989
flat angles C4'-P-C4' energy: -21.236
flat angles P-C4'-P energy: -15.913
tors. eta vs tors. theta energy: -28.320
Dist. restrs. and SS energy: 6.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -413.358499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.358499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.110104 (E_RNA)
where:
Base-Base interactions energy: -298.893
where: short stacking energy: -105.523
Base-Backbone interact. energy: -0.606
local terms energy: -116.611973
where:
bonds (distance) C4'-P energy: -20.605
bonds (distance) P-C4' energy: -19.057
flat angles C4'-P-C4' energy: -29.385
flat angles P-C4'-P energy: -16.055
tors. eta vs tors. theta energy: -31.510
Dist. restrs. and SS energy: 2.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -387.563161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.563161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.910457 (E_RNA)
where:
Base-Base interactions energy: -280.929
where: short stacking energy: -102.360
Base-Backbone interact. energy: 1.789
local terms energy: -111.770529
where:
bonds (distance) C4'-P energy: -18.153
bonds (distance) P-C4' energy: -23.338
flat angles C4'-P-C4' energy: -24.892
flat angles P-C4'-P energy: -13.197
tors. eta vs tors. theta energy: -32.189
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: 1, replica: 6
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -546.402731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.402731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.597581 (E_RNA)
where:
Base-Base interactions energy: -393.010
where: short stacking energy: -149.090
Base-Backbone interact. energy: -0.002
local terms energy: -153.586046
where:
bonds (distance) C4'-P energy: -22.610
bonds (distance) P-C4' energy: -27.550
flat angles C4'-P-C4' energy: -32.053
flat angles P-C4'-P energy: -25.326
tors. eta vs tors. theta energy: -46.047
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: 9
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -548.239749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.239749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.512083 (E_RNA)
where:
Base-Base interactions energy: -391.236
where: short stacking energy: -158.512
Base-Backbone interact. energy: -0.032
local terms energy: -157.525802
where:
bonds (distance) C4'-P energy: -23.568
bonds (distance) P-C4' energy: -27.591
flat angles C4'-P-C4' energy: -31.724
flat angles P-C4'-P energy: -25.295
tors. eta vs tors. theta energy: -49.348
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -537.650883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.650883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.849580 (E_RNA)
where:
Base-Base interactions energy: -391.333
where: short stacking energy: -150.058
Base-Backbone interact. energy: -0.047
local terms energy: -146.854406
where:
bonds (distance) C4'-P energy: -23.436
bonds (distance) P-C4' energy: -23.546
flat angles C4'-P-C4' energy: -27.624
flat angles P-C4'-P energy: -24.503
tors. eta vs tors. theta energy: -47.745
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -503.731378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.731378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.263803 (E_RNA)
where:
Base-Base interactions energy: -361.907
where: short stacking energy: -135.997
Base-Backbone interact. energy: -0.015
local terms energy: -142.341932
where:
bonds (distance) C4'-P energy: -26.066
bonds (distance) P-C4' energy: -21.098
flat angles C4'-P-C4' energy: -29.175
flat angles P-C4'-P energy: -24.509
tors. eta vs tors. theta energy: -41.494
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: 7
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -528.151437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.151437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.340314 (E_RNA)
where:
Base-Base interactions energy: -381.150
where: short stacking energy: -141.760
Base-Backbone interact. energy: -0.003
local terms energy: -147.187413
where:
bonds (distance) C4'-P energy: -27.468
bonds (distance) P-C4' energy: -22.773
flat angles C4'-P-C4' energy: -29.178
flat angles P-C4'-P energy: -21.481
tors. eta vs tors. theta energy: -46.287
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: 6, replica: 2
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -508.133806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.133806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.488349 (E_RNA)
where:
Base-Base interactions energy: -359.959
where: short stacking energy: -128.259
Base-Backbone interact. energy: -0.066
local terms energy: -148.463357
where:
bonds (distance) C4'-P energy: -25.893
bonds (distance) P-C4' energy: -30.773
flat angles C4'-P-C4' energy: -30.212
flat angles P-C4'-P energy: -18.314
tors. eta vs tors. theta energy: -43.270
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: 7, replica: 3
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -450.488063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.488063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.557651 (E_RNA)
where:
Base-Base interactions energy: -322.222
where: short stacking energy: -117.325
Base-Backbone interact. energy: -0.906
local terms energy: -129.429800
where:
bonds (distance) C4'-P energy: -23.444
bonds (distance) P-C4' energy: -27.055
flat angles C4'-P-C4' energy: -27.847
flat angles P-C4'-P energy: -16.357
tors. eta vs tors. theta energy: -34.727
Dist. restrs. and SS energy: 2.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -429.741136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.741136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.922296 (E_RNA)
where:
Base-Base interactions energy: -304.960
where: short stacking energy: -104.315
Base-Backbone interact. energy: 1.599
local terms energy: -127.561025
where:
bonds (distance) C4'-P energy: -21.019
bonds (distance) P-C4' energy: -28.268
flat angles C4'-P-C4' energy: -26.282
flat angles P-C4'-P energy: -18.818
tors. eta vs tors. theta energy: -33.174
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: 10
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -435.093506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.093506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.529149 (E_RNA)
where:
Base-Base interactions energy: -317.766
where: short stacking energy: -117.967
Base-Backbone interact. energy: -0.006
local terms energy: -118.757073
where:
bonds (distance) C4'-P energy: -12.129
bonds (distance) P-C4' energy: -30.083
flat angles C4'-P-C4' energy: -25.170
flat angles P-C4'-P energy: -19.051
tors. eta vs tors. theta energy: -32.324
Dist. restrs. and SS energy: 1.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -392.277003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.277003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.476381 (E_RNA)
where:
Base-Base interactions energy: -289.202
where: short stacking energy: -109.966
Base-Backbone interact. energy: 0.179
local terms energy: -111.453259
where:
bonds (distance) C4'-P energy: -21.047
bonds (distance) P-C4' energy: -19.946
flat angles C4'-P-C4' energy: -24.632
flat angles P-C4'-P energy: -11.599
tors. eta vs tors. theta energy: -34.229
Dist. restrs. and SS energy: 8.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -560.142080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.142080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.230708 (E_RNA)
where:
Base-Base interactions energy: -395.158
where: short stacking energy: -153.798
Base-Backbone interact. energy: -0.011
local terms energy: -165.062167
where:
bonds (distance) C4'-P energy: -29.190
bonds (distance) P-C4' energy: -32.756
flat angles C4'-P-C4' energy: -33.501
flat angles P-C4'-P energy: -20.763
tors. eta vs tors. theta energy: -48.852
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -542.146606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.146606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.579814 (E_RNA)
where:
Base-Base interactions energy: -387.292
where: short stacking energy: -148.710
Base-Backbone interact. energy: -0.585
local terms energy: -154.702439
where:
bonds (distance) C4'-P energy: -22.285
bonds (distance) P-C4' energy: -22.206
flat angles C4'-P-C4' energy: -36.548
flat angles P-C4'-P energy: -27.257
tors. eta vs tors. theta energy: -46.407
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: 3, replica: 1
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -543.420674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.420674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.455980 (E_RNA)
where:
Base-Base interactions energy: -386.735
where: short stacking energy: -152.376
Base-Backbone interact. energy: -0.004
local terms energy: -156.716612
where:
bonds (distance) C4'-P energy: -29.463
bonds (distance) P-C4' energy: -25.700
flat angles C4'-P-C4' energy: -32.191
flat angles P-C4'-P energy: -19.016
tors. eta vs tors. theta energy: -50.346
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -521.970515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.970515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.190541 (E_RNA)
where:
Base-Base interactions energy: -377.294
where: short stacking energy: -141.594
Base-Backbone interact. energy: -0.149
local terms energy: -144.747517
where:
bonds (distance) C4'-P energy: -27.260
bonds (distance) P-C4' energy: -19.537
flat angles C4'-P-C4' energy: -31.683
flat angles P-C4'-P energy: -20.619
tors. eta vs tors. theta energy: -45.649
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: 5, replica: 7
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -528.469018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.469018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.118299 (E_RNA)
where:
Base-Base interactions energy: -371.464
where: short stacking energy: -147.139
Base-Backbone interact. energy: -0.014
local terms energy: -157.640658
where:
bonds (distance) C4'-P energy: -25.381
bonds (distance) P-C4' energy: -31.053
flat angles C4'-P-C4' energy: -32.276
flat angles P-C4'-P energy: -22.890
tors. eta vs tors. theta energy: -46.041
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -505.995569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.995569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.289242 (E_RNA)
where:
Base-Base interactions energy: -366.694
where: short stacking energy: -137.731
Base-Backbone interact. energy: -0.016
local terms energy: -139.579319
where:
bonds (distance) C4'-P energy: -27.048
bonds (distance) P-C4' energy: -29.313
flat angles C4'-P-C4' energy: -25.897
flat angles P-C4'-P energy: -17.423
tors. eta vs tors. theta energy: -39.898
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: 7, replica: 3
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -452.492662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.492662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.472660 (E_RNA)
where:
Base-Base interactions energy: -321.702
where: short stacking energy: -121.943
Base-Backbone interact. energy: -0.339
local terms energy: -131.431599
where:
bonds (distance) C4'-P energy: -24.533
bonds (distance) P-C4' energy: -21.661
flat angles C4'-P-C4' energy: -26.936
flat angles P-C4'-P energy: -22.936
tors. eta vs tors. theta energy: -35.366
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: 8, replica: 4
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -433.471239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.471239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.730238 (E_RNA)
where:
Base-Base interactions energy: -306.580
where: short stacking energy: -112.050
Base-Backbone interact. energy: -0.698
local terms energy: -134.452689
where:
bonds (distance) C4'-P energy: -28.958
bonds (distance) P-C4' energy: -26.128
flat angles C4'-P-C4' energy: -29.102
flat angles P-C4'-P energy: -20.064
tors. eta vs tors. theta energy: -30.200
Dist. restrs. and SS energy: 8.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -423.535322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.535322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.880504 (E_RNA)
where:
Base-Base interactions energy: -310.541
where: short stacking energy: -118.334
Base-Backbone interact. energy: -0.497
local terms energy: -116.842060
where:
bonds (distance) C4'-P energy: -20.618
bonds (distance) P-C4' energy: -21.735
flat angles C4'-P-C4' energy: -24.700
flat angles P-C4'-P energy: -16.485
tors. eta vs tors. theta energy: -33.303
Dist. restrs. and SS energy: 4.345 (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: 10
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -410.742157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.742157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.160294 (E_RNA)
where:
Base-Base interactions energy: -306.767
where: short stacking energy: -104.507
Base-Backbone interact. energy: -0.374
local terms energy: -105.018805
where:
bonds (distance) C4'-P energy: -14.195
bonds (distance) P-C4' energy: -32.869
flat angles C4'-P-C4' energy: -23.339
flat angles P-C4'-P energy: -7.135
tors. eta vs tors. theta energy: -27.480
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -553.656331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.656331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.707320 (E_RNA)
where:
Base-Base interactions energy: -389.291
where: short stacking energy: -154.482
Base-Backbone interact. energy: -0.046
local terms energy: -164.370916
where:
bonds (distance) C4'-P energy: -28.884
bonds (distance) P-C4' energy: -29.996
flat angles C4'-P-C4' energy: -33.949
flat angles P-C4'-P energy: -26.599
tors. eta vs tors. theta energy: -44.943
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: 2, replica: 1
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -529.082203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.082203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.104465 (E_RNA)
where:
Base-Base interactions energy: -379.475
where: short stacking energy: -142.812
Base-Backbone interact. energy: -0.054
local terms energy: -149.575307
where:
bonds (distance) C4'-P energy: -23.093
bonds (distance) P-C4' energy: -26.026
flat angles C4'-P-C4' energy: -31.532
flat angles P-C4'-P energy: -23.447
tors. eta vs tors. theta energy: -45.478
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: 6
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -533.814125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.814125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.292577 (E_RNA)
where:
Base-Base interactions energy: -384.161
where: short stacking energy: -155.417
Base-Backbone interact. energy: 0.051
local terms energy: -150.182570
where:
bonds (distance) C4'-P energy: -27.506
bonds (distance) P-C4' energy: -21.930
flat angles C4'-P-C4' energy: -34.567
flat angles P-C4'-P energy: -22.429
tors. eta vs tors. theta energy: -43.750
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: 4, replica: 7
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -532.169029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.169029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.495667 (E_RNA)
where:
Base-Base interactions energy: -387.322
where: short stacking energy: -145.689
Base-Backbone interact. energy: -0.250
local terms energy: -144.923165
where:
bonds (distance) C4'-P energy: -21.900
bonds (distance) P-C4' energy: -23.552
flat angles C4'-P-C4' energy: -31.905
flat angles P-C4'-P energy: -22.807
tors. eta vs tors. theta energy: -44.759
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -519.980095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.980095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.311976 (E_RNA)
where:
Base-Base interactions energy: -375.724
where: short stacking energy: -148.302
Base-Backbone interact. energy: -0.050
local terms energy: -144.538078
where:
bonds (distance) C4'-P energy: -25.337
bonds (distance) P-C4' energy: -28.105
flat angles C4'-P-C4' energy: -21.550
flat angles P-C4'-P energy: -22.205
tors. eta vs tors. theta energy: -47.340
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: 2
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -504.753541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.753541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.933734 (E_RNA)
where:
Base-Base interactions energy: -369.065
where: short stacking energy: -140.479
Base-Backbone interact. energy: -0.005
local terms energy: -135.863593
where:
bonds (distance) C4'-P energy: -24.603
bonds (distance) P-C4' energy: -22.578
flat angles C4'-P-C4' energy: -24.634
flat angles P-C4'-P energy: -20.971
tors. eta vs tors. theta energy: -43.078
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: 7, replica: 3
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -451.679336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.679336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.484661 (E_RNA)
where:
Base-Base interactions energy: -323.920
where: short stacking energy: -116.937
Base-Backbone interact. energy: -0.326
local terms energy: -128.239276
where:
bonds (distance) C4'-P energy: -21.473
bonds (distance) P-C4' energy: -27.366
flat angles C4'-P-C4' energy: -24.543
flat angles P-C4'-P energy: -20.918
tors. eta vs tors. theta energy: -33.939
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -419.043866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.043866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.457353 (E_RNA)
where:
Base-Base interactions energy: -309.381
where: short stacking energy: -113.358
Base-Backbone interact. energy: -0.483
local terms energy: -113.594328
where:
bonds (distance) C4'-P energy: -15.856
bonds (distance) P-C4' energy: -23.669
flat angles C4'-P-C4' energy: -28.709
flat angles P-C4'-P energy: -15.257
tors. eta vs tors. theta energy: -30.104
Dist. restrs. and SS energy: 4.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -430.185994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.185994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.982158 (E_RNA)
where:
Base-Base interactions energy: -311.040
where: short stacking energy: -107.045
Base-Backbone interact. energy: -1.466
local terms energy: -122.476555
where:
bonds (distance) C4'-P energy: -22.528
bonds (distance) P-C4' energy: -22.719
flat angles C4'-P-C4' energy: -24.637
flat angles P-C4'-P energy: -13.505
tors. eta vs tors. theta energy: -39.087
Dist. restrs. and SS energy: 4.796 (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: 23
Temperature: 1.350000
Total energy: -400.260257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.260257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.674476 (E_RNA)
where:
Base-Base interactions energy: -281.498
where: short stacking energy: -99.764
Base-Backbone interact. energy: -0.118
local terms energy: -121.059043
where:
bonds (distance) C4'-P energy: -21.457
bonds (distance) P-C4' energy: -25.579
flat angles C4'-P-C4' energy: -28.449
flat angles P-C4'-P energy: -15.690
tors. eta vs tors. theta energy: -29.884
Dist. restrs. and SS energy: 2.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -542.130766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.130766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.368859 (E_RNA)
where:
Base-Base interactions energy: -379.919
where: short stacking energy: -145.464
Base-Backbone interact. energy: -0.099
local terms energy: -162.350425
where:
bonds (distance) C4'-P energy: -27.126
bonds (distance) P-C4' energy: -32.642
flat angles C4'-P-C4' energy: -30.290
flat angles P-C4'-P energy: -26.396
tors. eta vs tors. theta energy: -45.897
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -541.382686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.382686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.563764 (E_RNA)
where:
Base-Base interactions energy: -383.575
where: short stacking energy: -146.321
Base-Backbone interact. energy: -0.001
local terms energy: -159.207111
where:
bonds (distance) C4'-P energy: -23.875
bonds (distance) P-C4' energy: -31.486
flat angles C4'-P-C4' energy: -31.967
flat angles P-C4'-P energy: -25.117
tors. eta vs tors. theta energy: -46.762
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -536.126700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.126700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.669677 (E_RNA)
where:
Base-Base interactions energy: -378.440
where: short stacking energy: -148.190
Base-Backbone interact. energy: -0.492
local terms energy: -157.737202
where:
bonds (distance) C4'-P energy: -26.484
bonds (distance) P-C4' energy: -29.431
flat angles C4'-P-C4' energy: -30.093
flat angles P-C4'-P energy: -25.363
tors. eta vs tors. theta energy: -46.366
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: 7
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -535.425667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.425667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.754424 (E_RNA)
where:
Base-Base interactions energy: -386.024
where: short stacking energy: -149.040
Base-Backbone interact. energy: -0.080
local terms energy: -149.650418
where:
bonds (distance) C4'-P energy: -22.114
bonds (distance) P-C4' energy: -24.976
flat angles C4'-P-C4' energy: -34.715
flat angles P-C4'-P energy: -20.822
tors. eta vs tors. theta energy: -47.024
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -523.431421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.431421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.603815 (E_RNA)
where:
Base-Base interactions energy: -382.344
where: short stacking energy: -147.917
Base-Backbone interact. energy: -0.005
local terms energy: -141.254482
where:
bonds (distance) C4'-P energy: -25.401
bonds (distance) P-C4' energy: -24.219
flat angles C4'-P-C4' energy: -26.646
flat angles P-C4'-P energy: -18.287
tors. eta vs tors. theta energy: -46.701
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: 6, replica: 2
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -496.553348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.553348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.590946 (E_RNA)
where:
Base-Base interactions energy: -361.769
where: short stacking energy: -126.734
Base-Backbone interact. energy: -0.542
local terms energy: -134.279587
where:
bonds (distance) C4'-P energy: -16.863
bonds (distance) P-C4' energy: -20.443
flat angles C4'-P-C4' energy: -29.879
flat angles P-C4'-P energy: -23.862
tors. eta vs tors. theta energy: -43.232
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -446.392039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.392039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.470924 (E_RNA)
where:
Base-Base interactions energy: -327.750
where: short stacking energy: -128.113
Base-Backbone interact. energy: 1.469
local terms energy: -122.189723
where:
bonds (distance) C4'-P energy: -24.473
bonds (distance) P-C4' energy: -18.820
flat angles C4'-P-C4' energy: -28.284
flat angles P-C4'-P energy: -16.213
tors. eta vs tors. theta energy: -34.399
Dist. restrs. and SS energy: 2.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -420.552113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.552113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.655537 (E_RNA)
where:
Base-Base interactions energy: -301.207
where: short stacking energy: -112.322
Base-Backbone interact. energy: -0.453
local terms energy: -122.994942
where:
bonds (distance) C4'-P energy: -24.475
bonds (distance) P-C4' energy: -26.389
flat angles C4'-P-C4' energy: -24.675
flat angles P-C4'-P energy: -14.154
tors. eta vs tors. theta energy: -33.302
Dist. restrs. and SS energy: 4.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -405.364848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.364848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.994317 (E_RNA)
where:
Base-Base interactions energy: -301.697
where: short stacking energy: -104.900
Base-Backbone interact. energy: 4.498
local terms energy: -109.794541
where:
bonds (distance) C4'-P energy: -22.018
bonds (distance) P-C4' energy: -21.469
flat angles C4'-P-C4' energy: -20.642
flat angles P-C4'-P energy: -13.483
tors. eta vs tors. theta energy: -32.183
Dist. restrs. and SS energy: 1.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -432.469670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.469670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.096335 (E_RNA)
where:
Base-Base interactions energy: -305.534
where: short stacking energy: -104.713
Base-Backbone interact. energy: -0.787
local terms energy: -129.774748
where:
bonds (distance) C4'-P energy: -25.610
bonds (distance) P-C4' energy: -31.111
flat angles C4'-P-C4' energy: -21.644
flat angles P-C4'-P energy: -21.671
tors. eta vs tors. theta energy: -29.738
Dist. restrs. and SS energy: 3.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -552.306092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.306092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.581861 (E_RNA)
where:
Base-Base interactions energy: -392.685
where: short stacking energy: -156.880
Base-Backbone interact. energy: -0.024
local terms energy: -159.872195
where:
bonds (distance) C4'-P energy: -24.948
bonds (distance) P-C4' energy: -32.280
flat angles C4'-P-C4' energy: -30.421
flat angles P-C4'-P energy: -23.409
tors. eta vs tors. theta energy: -48.814
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: 1
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -543.374994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.374994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.676966 (E_RNA)
where:
Base-Base interactions energy: -390.012
where: short stacking energy: -154.670
Base-Backbone interact. energy: -0.000
local terms energy: -154.091177
where:
bonds (distance) C4'-P energy: -26.588
bonds (distance) P-C4' energy: -28.462
flat angles C4'-P-C4' energy: -33.109
flat angles P-C4'-P energy: -18.927
tors. eta vs tors. theta energy: -47.004
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -514.653731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.653731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.062394 (E_RNA)
where:
Base-Base interactions energy: -371.297
where: short stacking energy: -138.458
Base-Backbone interact. energy: -0.042
local terms energy: -146.526160
where:
bonds (distance) C4'-P energy: -19.317
bonds (distance) P-C4' energy: -31.233
flat angles C4'-P-C4' energy: -30.053
flat angles P-C4'-P energy: -22.194
tors. eta vs tors. theta energy: -43.730
Dist. restrs. and SS energy: 0.409 (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: 5
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -526.683940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.683940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.116804 (E_RNA)
where:
Base-Base interactions energy: -377.684
where: short stacking energy: -144.033
Base-Backbone interact. energy: -0.064
local terms energy: -149.698810
where:
bonds (distance) C4'-P energy: -28.091
bonds (distance) P-C4' energy: -26.602
flat angles C4'-P-C4' energy: -28.977
flat angles P-C4'-P energy: -21.447
tors. eta vs tors. theta energy: -44.583
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -524.266994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.266994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.548978 (E_RNA)
where:
Base-Base interactions energy: -375.925
where: short stacking energy: -140.320
Base-Backbone interact. energy: -0.006
local terms energy: -148.672072
where:
bonds (distance) C4'-P energy: -25.134
bonds (distance) P-C4' energy: -25.868
flat angles C4'-P-C4' energy: -32.734
flat angles P-C4'-P energy: -20.800
tors. eta vs tors. theta energy: -44.136
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -493.884105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.884105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.497926 (E_RNA)
where:
Base-Base interactions energy: -357.782
where: short stacking energy: -137.020
Base-Backbone interact. energy: -0.005
local terms energy: -137.330669
where:
bonds (distance) C4'-P energy: -22.637
bonds (distance) P-C4' energy: -19.782
flat angles C4'-P-C4' energy: -30.354
flat angles P-C4'-P energy: -21.873
tors. eta vs tors. theta energy: -42.685
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -444.994887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.994887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.984464 (E_RNA)
where:
Base-Base interactions energy: -317.232
where: short stacking energy: -107.288
Base-Backbone interact. energy: 0.519
local terms energy: -129.271459
where:
bonds (distance) C4'-P energy: -19.272
bonds (distance) P-C4' energy: -29.620
flat angles C4'-P-C4' energy: -23.888
flat angles P-C4'-P energy: -24.641
tors. eta vs tors. theta energy: -31.851
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: 8, replica: 8
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -446.907780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.907780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.313516 (E_RNA)
where:
Base-Base interactions energy: -333.477
where: short stacking energy: -125.216
Base-Backbone interact. energy: -0.076
local terms energy: -113.760502
where:
bonds (distance) C4'-P energy: -19.749
bonds (distance) P-C4' energy: -19.621
flat angles C4'-P-C4' energy: -25.309
flat angles P-C4'-P energy: -13.142
tors. eta vs tors. theta energy: -35.939
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: 9, replica: 10
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -410.534683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.534683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.203279 (E_RNA)
where:
Base-Base interactions energy: -286.126
where: short stacking energy: -106.825
Base-Backbone interact. energy: -0.077
local terms energy: -127.000436
where:
bonds (distance) C4'-P energy: -23.901
bonds (distance) P-C4' energy: -27.768
flat angles C4'-P-C4' energy: -29.201
flat angles P-C4'-P energy: -17.014
tors. eta vs tors. theta energy: -29.117
Dist. restrs. and SS energy: 2.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -443.430164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.430164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.526359 (E_RNA)
where:
Base-Base interactions energy: -326.897
where: short stacking energy: -118.460
Base-Backbone interact. energy: -0.547
local terms energy: -118.082112
where:
bonds (distance) C4'-P energy: -18.592
bonds (distance) P-C4' energy: -22.984
flat angles C4'-P-C4' energy: -24.301
flat angles P-C4'-P energy: -21.634
tors. eta vs tors. theta energy: -30.572
Dist. restrs. and SS energy: 2.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -552.421070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.421070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.681135 (E_RNA)
where:
Base-Base interactions energy: -396.804
where: short stacking energy: -156.049
Base-Backbone interact. energy: -0.014
local terms energy: -155.930518
where:
bonds (distance) C4'-P energy: -23.997
bonds (distance) P-C4' energy: -30.446
flat angles C4'-P-C4' energy: -31.570
flat angles P-C4'-P energy: -19.905
tors. eta vs tors. theta energy: -50.012
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -548.539943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.539943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.774709 (E_RNA)
where:
Base-Base interactions energy: -386.210
where: short stacking energy: -151.905
Base-Backbone interact. energy: -0.019
local terms energy: -165.086204
where:
bonds (distance) C4'-P energy: -25.929
bonds (distance) P-C4' energy: -29.719
flat angles C4'-P-C4' energy: -33.359
flat angles P-C4'-P energy: -25.684
tors. eta vs tors. theta energy: -50.395
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.540 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -537.375507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.375507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.487504 (E_RNA)
where:
Base-Base interactions energy: -384.274
where: short stacking energy: -145.629
Base-Backbone interact. energy: -0.030
local terms energy: -154.964322
where:
bonds (distance) C4'-P energy: -23.365
bonds (distance) P-C4' energy: -26.797
flat angles C4'-P-C4' energy: -33.550
flat angles P-C4'-P energy: -24.637
tors. eta vs tors. theta energy: -46.614
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.780 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -520.634825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.634825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.730064 (E_RNA)
where:
Base-Base interactions energy: -376.804
where: short stacking energy: -139.394
Base-Backbone interact. energy: -0.004
local terms energy: -143.922032
where:
bonds (distance) C4'-P energy: -25.064
bonds (distance) P-C4' energy: -25.193
flat angles C4'-P-C4' energy: -28.493
flat angles P-C4'-P energy: -20.394
tors. eta vs tors. theta energy: -44.778
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: 5, replica: 2
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -513.612658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.612658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.734394 (E_RNA)
where:
Base-Base interactions energy: -370.111
where: short stacking energy: -136.875
Base-Backbone interact. energy: 0.584
local terms energy: -144.555963
where:
bonds (distance) C4'-P energy: -13.741
bonds (distance) P-C4' energy: -30.141
flat angles C4'-P-C4' energy: -29.284
flat angles P-C4'-P energy: -26.535
tors. eta vs tors. theta energy: -44.855
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -516.385927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.385927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.071108 (E_RNA)
where:
Base-Base interactions energy: -364.899
where: short stacking energy: -142.297
Base-Backbone interact. energy: -0.010
local terms energy: -152.646960
where:
bonds (distance) C4'-P energy: -27.319
bonds (distance) P-C4' energy: -26.636
flat angles C4'-P-C4' energy: -30.340
flat angles P-C4'-P energy: -21.109
tors. eta vs tors. theta energy: -47.243
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -445.721931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.721931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.599256 (E_RNA)
where:
Base-Base interactions energy: -329.546
where: short stacking energy: -118.766
Base-Backbone interact. energy: -0.255
local terms energy: -116.798145
where:
bonds (distance) C4'-P energy: -26.460
bonds (distance) P-C4' energy: -26.741
flat angles C4'-P-C4' energy: -21.587
flat angles P-C4'-P energy: -11.559
tors. eta vs tors. theta energy: -30.452
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -438.877746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.877746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.885388 (E_RNA)
where:
Base-Base interactions energy: -323.303
where: short stacking energy: -116.737
Base-Backbone interact. energy: -0.113
local terms energy: -117.470073
where:
bonds (distance) C4'-P energy: -19.826
bonds (distance) P-C4' energy: -21.133
flat angles C4'-P-C4' energy: -26.199
flat angles P-C4'-P energy: -14.952
tors. eta vs tors. theta energy: -35.360
Dist. restrs. and SS energy: 2.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -450.523476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.523476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.890648 (E_RNA)
where:
Base-Base interactions energy: -326.892
where: short stacking energy: -112.446
Base-Backbone interact. energy: -1.080
local terms energy: -122.918205
where:
bonds (distance) C4'-P energy: -22.700
bonds (distance) P-C4' energy: -23.485
flat angles C4'-P-C4' energy: -16.080
flat angles P-C4'-P energy: -22.815
tors. eta vs tors. theta energy: -37.837
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: 10
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -418.408763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.408763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.051002 (E_RNA)
where:
Base-Base interactions energy: -290.790
where: short stacking energy: -106.145
Base-Backbone interact. energy: 0.307
local terms energy: -130.568665
where:
bonds (distance) C4'-P energy: -26.910
bonds (distance) P-C4' energy: -32.527
flat angles C4'-P-C4' energy: -20.338
flat angles P-C4'-P energy: -17.840
tors. eta vs tors. theta energy: -32.954
Dist. restrs. and SS energy: 2.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -550.883811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.883811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.136278 (E_RNA)
where:
Base-Base interactions energy: -397.272
where: short stacking energy: -154.257
Base-Backbone interact. energy: -0.001
local terms energy: -155.500439
where:
bonds (distance) C4'-P energy: -28.306
bonds (distance) P-C4' energy: -24.555
flat angles C4'-P-C4' energy: -29.526
flat angles P-C4'-P energy: -23.390
tors. eta vs tors. theta energy: -49.723
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -553.643732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.643732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.672007 (E_RNA)
where:
Base-Base interactions energy: -395.616
where: short stacking energy: -152.515
Base-Backbone interact. energy: -0.004
local terms energy: -159.598635
where:
bonds (distance) C4'-P energy: -29.790
bonds (distance) P-C4' energy: -26.275
flat angles C4'-P-C4' energy: -29.734
flat angles P-C4'-P energy: -26.749
tors. eta vs tors. theta energy: -47.051
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -551.672261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.672261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.498940 (E_RNA)
where:
Base-Base interactions energy: -383.688
where: short stacking energy: -151.258
Base-Backbone interact. energy: -0.415
local terms energy: -168.395783
where:
bonds (distance) C4'-P energy: -27.932
bonds (distance) P-C4' energy: -31.385
flat angles C4'-P-C4' energy: -34.731
flat angles P-C4'-P energy: -24.055
tors. eta vs tors. theta energy: -50.293
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: 27
Temperature: 1.050000
Total energy: -531.286768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.286768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.771101 (E_RNA)
where:
Base-Base interactions energy: -377.635
where: short stacking energy: -145.561
Base-Backbone interact. energy: -0.122
local terms energy: -154.013966
where:
bonds (distance) C4'-P energy: -19.747
bonds (distance) P-C4' energy: -26.681
flat angles C4'-P-C4' energy: -33.677
flat angles P-C4'-P energy: -26.994
tors. eta vs tors. theta energy: -46.915
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: 5, replica: 2
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -514.937891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.937891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.740328 (E_RNA)
where:
Base-Base interactions energy: -365.819
where: short stacking energy: -145.949
Base-Backbone interact. energy: -0.697
local terms energy: -149.968767
where:
bonds (distance) C4'-P energy: -24.073
bonds (distance) P-C4' energy: -24.395
flat angles C4'-P-C4' energy: -36.020
flat angles P-C4'-P energy: -19.886
tors. eta vs tors. theta energy: -45.595
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -452.105481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.105481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.366010 (E_RNA)
where:
Base-Base interactions energy: -328.443
where: short stacking energy: -123.294
Base-Backbone interact. energy: -0.275
local terms energy: -125.647562
where:
bonds (distance) C4'-P energy: -25.341
bonds (distance) P-C4' energy: -22.340
flat angles C4'-P-C4' energy: -23.940
flat angles P-C4'-P energy: -17.912
tors. eta vs tors. theta energy: -36.115
Dist. restrs. and SS energy: 2.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -508.017029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.017029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.148862 (E_RNA)
where:
Base-Base interactions energy: -365.788
where: short stacking energy: -133.593
Base-Backbone interact. energy: -0.001
local terms energy: -143.355529
where:
bonds (distance) C4'-P energy: -26.972
bonds (distance) P-C4' energy: -27.450
flat angles C4'-P-C4' energy: -26.548
flat angles P-C4'-P energy: -17.601
tors. eta vs tors. theta energy: -44.785
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -451.109644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.109644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.687984 (E_RNA)
where:
Base-Base interactions energy: -328.534
where: short stacking energy: -117.865
Base-Backbone interact. energy: -0.470
local terms energy: -122.684102
where:
bonds (distance) C4'-P energy: -21.546
bonds (distance) P-C4' energy: -27.641
flat angles C4'-P-C4' energy: -25.782
flat angles P-C4'-P energy: -14.504
tors. eta vs tors. theta energy: -33.210
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: 9, replica: 3
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -433.872333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.872333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.088161 (E_RNA)
where:
Base-Base interactions energy: -316.360
where: short stacking energy: -119.880
Base-Backbone interact. energy: -1.360
local terms energy: -120.367630
where:
bonds (distance) C4'-P energy: -19.697
bonds (distance) P-C4' energy: -21.309
flat angles C4'-P-C4' energy: -27.221
flat angles P-C4'-P energy: -18.503
tors. eta vs tors. theta energy: -33.638
Dist. restrs. and SS energy: 4.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -428.695889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.695889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.288738 (E_RNA)
where:
Base-Base interactions energy: -317.254
where: short stacking energy: -113.134
Base-Backbone interact. energy: 0.235
local terms energy: -112.269785
where:
bonds (distance) C4'-P energy: -23.147
bonds (distance) P-C4' energy: -30.191
flat angles C4'-P-C4' energy: -21.843
flat angles P-C4'-P energy: -12.068
tors. eta vs tors. theta energy: -25.021
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: 1, replica: 1
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -558.015521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.015521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.151116 (E_RNA)
where:
Base-Base interactions energy: -397.580
where: short stacking energy: -152.822
Base-Backbone interact. energy: -0.002
local terms energy: -160.569133
where:
bonds (distance) C4'-P energy: -23.963
bonds (distance) P-C4' energy: -26.584
flat angles C4'-P-C4' energy: -32.434
flat angles P-C4'-P energy: -26.625
tors. eta vs tors. theta energy: -50.963
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: 5
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -548.227037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.227037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.286849 (E_RNA)
where:
Base-Base interactions energy: -395.613
where: short stacking energy: -149.991
Base-Backbone interact. energy: 0.313
local terms energy: -153.926265
where:
bonds (distance) C4'-P energy: -23.980
bonds (distance) P-C4' energy: -29.432
flat angles C4'-P-C4' energy: -34.467
flat angles P-C4'-P energy: -21.511
tors. eta vs tors. theta energy: -44.537
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -530.539405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.539405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.632334 (E_RNA)
where:
Base-Base interactions energy: -380.422
where: short stacking energy: -143.631
Base-Backbone interact. energy: -0.001
local terms energy: -150.209165
where:
bonds (distance) C4'-P energy: -19.075
bonds (distance) P-C4' energy: -31.726
flat angles C4'-P-C4' energy: -33.871
flat angles P-C4'-P energy: -21.656
tors. eta vs tors. theta energy: -43.880
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: 9
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -546.481447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.481447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.841365 (E_RNA)
where:
Base-Base interactions energy: -383.265
where: short stacking energy: -149.535
Base-Backbone interact. energy: -0.223
local terms energy: -163.522091
where:
bonds (distance) C4'-P energy: -30.059
bonds (distance) P-C4' energy: -26.049
flat angles C4'-P-C4' energy: -34.388
flat angles P-C4'-P energy: -20.684
tors. eta vs tors. theta energy: -52.342
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -485.439879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.439879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.164597 (E_RNA)
where:
Base-Base interactions energy: -347.278
where: short stacking energy: -132.174
Base-Backbone interact. energy: -0.222
local terms energy: -139.664498
where:
bonds (distance) C4'-P energy: -26.190
bonds (distance) P-C4' energy: -27.714
flat angles C4'-P-C4' energy: -26.347
flat angles P-C4'-P energy: -18.692
tors. eta vs tors. theta energy: -40.722
Dist. restrs. and SS energy: 1.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -511.118403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.118403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.324670 (E_RNA)
where:
Base-Base interactions energy: -368.728
where: short stacking energy: -135.749
Base-Backbone interact. energy: -1.174
local terms energy: -142.876070
where:
bonds (distance) C4'-P energy: -21.756
bonds (distance) P-C4' energy: -28.987
flat angles C4'-P-C4' energy: -28.328
flat angles P-C4'-P energy: -20.636
tors. eta vs tors. theta energy: -43.169
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -503.789917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.789917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.996313 (E_RNA)
where:
Base-Base interactions energy: -359.586
where: short stacking energy: -132.507
Base-Backbone interact. energy: -0.013
local terms energy: -144.396952
where:
bonds (distance) C4'-P energy: -24.289
bonds (distance) P-C4' energy: -28.677
flat angles C4'-P-C4' energy: -25.035
flat angles P-C4'-P energy: -20.155
tors. eta vs tors. theta energy: -46.240
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: 8, replica: 4
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -422.626998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.626998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.287098 (E_RNA)
where:
Base-Base interactions energy: -305.074
where: short stacking energy: -106.488
Base-Backbone interact. energy: -0.245
local terms energy: -118.967986
where:
bonds (distance) C4'-P energy: -25.348
bonds (distance) P-C4' energy: -23.198
flat angles C4'-P-C4' energy: -15.462
flat angles P-C4'-P energy: -20.180
tors. eta vs tors. theta energy: -34.780
Dist. restrs. and SS energy: 1.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -423.106670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.106670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.739536 (E_RNA)
where:
Base-Base interactions energy: -305.937
where: short stacking energy: -106.915
Base-Backbone interact. energy: -1.041
local terms energy: -116.761024
where:
bonds (distance) C4'-P energy: -19.433
bonds (distance) P-C4' energy: -19.382
flat angles C4'-P-C4' energy: -27.991
flat angles P-C4'-P energy: -18.678
tors. eta vs tors. theta energy: -31.277
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: 28
Temperature: 1.350000
Total energy: -424.531811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.531811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.563242 (E_RNA)
where:
Base-Base interactions energy: -302.036
where: short stacking energy: -101.959
Base-Backbone interact. energy: 1.083
local terms energy: -128.610428
where:
bonds (distance) C4'-P energy: -20.264
bonds (distance) P-C4' energy: -29.280
flat angles C4'-P-C4' energy: -27.174
flat angles P-C4'-P energy: -20.351
tors. eta vs tors. theta energy: -31.542
Dist. restrs. and SS energy: 5.031 (S_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: 29
Temperature: 0.900000
Total energy: -551.462440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.462440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.517725 (E_RNA)
where:
Base-Base interactions energy: -391.907
where: short stacking energy: -152.005
Base-Backbone interact. energy: -0.294
local terms energy: -159.317354
where:
bonds (distance) C4'-P energy: -31.096
bonds (distance) P-C4' energy: -28.729
flat angles C4'-P-C4' energy: -30.302
flat angles P-C4'-P energy: -20.933
tors. eta vs tors. theta energy: -48.257
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -551.832405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.832405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.926148 (E_RNA)
where:
Base-Base interactions energy: -394.118
where: short stacking energy: -150.738
Base-Backbone interact. energy: -0.618
local terms energy: -158.455122
where:
bonds (distance) C4'-P energy: -24.881
bonds (distance) P-C4' energy: -29.051
flat angles C4'-P-C4' energy: -32.600
flat angles P-C4'-P energy: -21.651
tors. eta vs tors. theta energy: -50.272
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -544.120187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.120187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.185189 (E_RNA)
where:
Base-Base interactions energy: -390.449
where: short stacking energy: -153.318
Base-Backbone interact. energy: -0.083
local terms energy: -153.653660
where:
bonds (distance) C4'-P energy: -26.528
bonds (distance) P-C4' energy: -27.030
flat angles C4'-P-C4' energy: -32.269
flat angles P-C4'-P energy: -19.712
tors. eta vs tors. theta energy: -48.115
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -543.077463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.077463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.409674 (E_RNA)
where:
Base-Base interactions energy: -388.783
where: short stacking energy: -153.209
Base-Backbone interact. energy: -0.005
local terms energy: -154.895328
where:
bonds (distance) C4'-P energy: -26.146
bonds (distance) P-C4' energy: -23.215
flat angles C4'-P-C4' energy: -30.022
flat angles P-C4'-P energy: -27.351
tors. eta vs tors. theta energy: -48.162
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -485.890652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.890652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.401800 (E_RNA)
where:
Base-Base interactions energy: -354.001
where: short stacking energy: -129.171
Base-Backbone interact. energy: -0.520
local terms energy: -131.881242
where:
bonds (distance) C4'-P energy: -24.174
bonds (distance) P-C4' energy: -21.425
flat angles C4'-P-C4' energy: -28.389
flat angles P-C4'-P energy: -20.892
tors. eta vs tors. theta energy: -37.001
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: 7
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -523.022331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.022331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.254151 (E_RNA)
where:
Base-Base interactions energy: -368.731
where: short stacking energy: -138.722
Base-Backbone interact. energy: -0.048
local terms energy: -154.474809
where:
bonds (distance) C4'-P energy: -26.388
bonds (distance) P-C4' energy: -28.811
flat angles C4'-P-C4' energy: -30.299
flat angles P-C4'-P energy: -20.709
tors. eta vs tors. theta energy: -48.268
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: 2
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -498.952922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.952922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.619491 (E_RNA)
where:
Base-Base interactions energy: -352.572
where: short stacking energy: -134.120
Base-Backbone interact. energy: -0.496
local terms energy: -146.551147
where:
bonds (distance) C4'-P energy: -23.867
bonds (distance) P-C4' energy: -27.431
flat angles C4'-P-C4' energy: -32.473
flat angles P-C4'-P energy: -20.953
tors. eta vs tors. theta energy: -41.827
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: 10
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -444.512460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.512460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.683936 (E_RNA)
where:
Base-Base interactions energy: -323.299
where: short stacking energy: -119.051
Base-Backbone interact. energy: 1.019
local terms energy: -123.403766
where:
bonds (distance) C4'-P energy: -28.099
bonds (distance) P-C4' energy: -20.492
flat angles C4'-P-C4' energy: -28.658
flat angles P-C4'-P energy: -12.645
tors. eta vs tors. theta energy: -33.510
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: 4
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -437.387367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.387367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.873579 (E_RNA)
where:
Base-Base interactions energy: -301.330
where: short stacking energy: -113.846
Base-Backbone interact. energy: -0.451
local terms energy: -141.093135
where:
bonds (distance) C4'-P energy: -29.170
bonds (distance) P-C4' energy: -33.328
flat angles C4'-P-C4' energy: -23.194
flat angles P-C4'-P energy: -19.721
tors. eta vs tors. theta energy: -35.679
Dist. restrs. and SS energy: 5.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -428.308762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.308762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.886054 (E_RNA)
where:
Base-Base interactions energy: -306.284
where: short stacking energy: -111.575
Base-Backbone interact. energy: -0.323
local terms energy: -124.279545
where:
bonds (distance) C4'-P energy: -20.616
bonds (distance) P-C4' energy: -31.220
flat angles C4'-P-C4' energy: -25.010
flat angles P-C4'-P energy: -12.219
tors. eta vs tors. theta energy: -35.215
Dist. restrs. and SS energy: 2.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -552.364874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.364874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.771435 (E_RNA)
where:
Base-Base interactions energy: -388.502
where: short stacking energy: -151.884
Base-Backbone interact. energy: -0.156
local terms energy: -164.259579
where:
bonds (distance) C4'-P energy: -26.606
bonds (distance) P-C4' energy: -30.321
flat angles C4'-P-C4' energy: -34.817
flat angles P-C4'-P energy: -26.332
tors. eta vs tors. theta energy: -46.183
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -550.827386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.827386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.891484 (E_RNA)
where:
Base-Base interactions energy: -393.491
where: short stacking energy: -153.622
Base-Backbone interact. energy: -0.002
local terms energy: -158.258746
where:
bonds (distance) C4'-P energy: -26.748
bonds (distance) P-C4' energy: -29.040
flat angles C4'-P-C4' energy: -32.311
flat angles P-C4'-P energy: -21.201
tors. eta vs tors. theta energy: -48.959
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -541.281307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.281307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.717176 (E_RNA)
where:
Base-Base interactions energy: -384.966
where: short stacking energy: -144.872
Base-Backbone interact. energy: 0.842
local terms energy: -157.593233
where:
bonds (distance) C4'-P energy: -29.162
bonds (distance) P-C4' energy: -27.212
flat angles C4'-P-C4' energy: -31.247
flat angles P-C4'-P energy: -23.636
tors. eta vs tors. theta energy: -46.336
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: 6
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -536.559498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.559498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.869008 (E_RNA)
where:
Base-Base interactions energy: -388.165
where: short stacking energy: -154.420
Base-Backbone interact. energy: -0.001
local terms energy: -149.035945
where:
bonds (distance) C4'-P energy: -19.334
bonds (distance) P-C4' energy: -26.366
flat angles C4'-P-C4' energy: -33.235
flat angles P-C4'-P energy: -20.986
tors. eta vs tors. theta energy: -49.115
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -527.963769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.963769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.236444 (E_RNA)
where:
Base-Base interactions energy: -382.123
where: short stacking energy: -149.342
Base-Backbone interact. energy: -0.002
local terms energy: -146.111896
where:
bonds (distance) C4'-P energy: -26.872
bonds (distance) P-C4' energy: -25.925
flat angles C4'-P-C4' energy: -26.365
flat angles P-C4'-P energy: -20.699
tors. eta vs tors. theta energy: -46.251
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: 6, replica: 8
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -485.877419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.877419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.021513 (E_RNA)
where:
Base-Base interactions energy: -345.515
where: short stacking energy: -129.363
Base-Backbone interact. energy: -0.164
local terms energy: -143.342287
where:
bonds (distance) C4'-P energy: -27.409
bonds (distance) P-C4' energy: -21.131
flat angles C4'-P-C4' energy: -31.290
flat angles P-C4'-P energy: -19.711
tors. eta vs tors. theta energy: -43.801
Dist. restrs. and SS energy: 3.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -498.306613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.306613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.850368 (E_RNA)
where:
Base-Base interactions energy: -362.707
where: short stacking energy: -139.248
Base-Backbone interact. energy: -0.012
local terms energy: -138.064526
where:
bonds (distance) C4'-P energy: -26.872
bonds (distance) P-C4' energy: -21.569
flat angles C4'-P-C4' energy: -27.908
flat angles P-C4'-P energy: -19.013
tors. eta vs tors. theta energy: -42.702
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -457.117086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.117086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.721920 (E_RNA)
where:
Base-Base interactions energy: -333.530
where: short stacking energy: -123.453
Base-Backbone interact. energy: 0.183
local terms energy: -124.374818
where:
bonds (distance) C4'-P energy: -25.153
bonds (distance) P-C4' energy: -25.293
flat angles C4'-P-C4' energy: -26.796
flat angles P-C4'-P energy: -12.452
tors. eta vs tors. theta energy: -34.682
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: 3
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -443.794984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.794984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.851502 (E_RNA)
where:
Base-Base interactions energy: -322.574
where: short stacking energy: -116.892
Base-Backbone interact. energy: 0.639
local terms energy: -125.916769
where:
bonds (distance) C4'-P energy: -19.757
bonds (distance) P-C4' energy: -27.210
flat angles C4'-P-C4' energy: -28.705
flat angles P-C4'-P energy: -20.514
tors. eta vs tors. theta energy: -29.731
Dist. restrs. and SS energy: 4.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -423.186758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.186758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.978459 (E_RNA)
where:
Base-Base interactions energy: -307.884
where: short stacking energy: -107.891
Base-Backbone interact. energy: 0.588
local terms energy: -119.682191
where:
bonds (distance) C4'-P energy: -22.628
bonds (distance) P-C4' energy: -28.331
flat angles C4'-P-C4' energy: -20.943
flat angles P-C4'-P energy: -18.819
tors. eta vs tors. theta energy: -28.961
Dist. restrs. and SS energy: 3.792 (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: 5
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -555.536199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.536199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.996109 (E_RNA)
where:
Base-Base interactions energy: -400.315
where: short stacking energy: -160.497
Base-Backbone interact. energy: -0.001
local terms energy: -155.679977
where:
bonds (distance) C4'-P energy: -25.694
bonds (distance) P-C4' energy: -25.444
flat angles C4'-P-C4' energy: -30.813
flat angles P-C4'-P energy: -24.692
tors. eta vs tors. theta energy: -49.037
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -546.359012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.359012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.493248 (E_RNA)
where:
Base-Base interactions energy: -386.903
where: short stacking energy: -150.272
Base-Backbone interact. energy: -0.158
local terms energy: -159.431924
where:
bonds (distance) C4'-P energy: -26.236
bonds (distance) P-C4' energy: -30.767
flat angles C4'-P-C4' energy: -29.702
flat angles P-C4'-P energy: -25.030
tors. eta vs tors. theta energy: -47.697
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: 3, replica: 9
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -536.572772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.572772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.688651 (E_RNA)
where:
Base-Base interactions energy: -383.052
where: short stacking energy: -148.506
Base-Backbone interact. energy: -0.097
local terms energy: -153.540103
where:
bonds (distance) C4'-P energy: -33.347
bonds (distance) P-C4' energy: -24.959
flat angles C4'-P-C4' energy: -32.314
flat angles P-C4'-P energy: -17.527
tors. eta vs tors. theta energy: -45.393
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: 7
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -532.438105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.438105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.579699 (E_RNA)
where:
Base-Base interactions energy: -382.192
where: short stacking energy: -148.236
Base-Backbone interact. energy: -0.002
local terms energy: -150.386040
where:
bonds (distance) C4'-P energy: -24.128
bonds (distance) P-C4' energy: -27.588
flat angles C4'-P-C4' energy: -29.879
flat angles P-C4'-P energy: -23.463
tors. eta vs tors. theta energy: -45.328
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: 5, replica: 6
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -523.460716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.460716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.600235 (E_RNA)
where:
Base-Base interactions energy: -378.200
where: short stacking energy: -146.907
Base-Backbone interact. energy: -0.002
local terms energy: -145.398324
where:
bonds (distance) C4'-P energy: -25.975
bonds (distance) P-C4' energy: -26.818
flat angles C4'-P-C4' energy: -23.980
flat angles P-C4'-P energy: -23.571
tors. eta vs tors. theta energy: -45.054
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: 6, replica: 2
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -514.937905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.937905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.376167 (E_RNA)
where:
Base-Base interactions energy: -374.777
where: short stacking energy: -149.481
Base-Backbone interact. energy: -0.551
local terms energy: -140.649076
where:
bonds (distance) C4'-P energy: -11.885
bonds (distance) P-C4' energy: -24.828
flat angles C4'-P-C4' energy: -31.123
flat angles P-C4'-P energy: -24.429
tors. eta vs tors. theta energy: -48.384
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -483.012712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.012712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.086890 (E_RNA)
where:
Base-Base interactions energy: -350.999
where: short stacking energy: -131.919
Base-Backbone interact. energy: -0.102
local terms energy: -134.986147
where:
bonds (distance) C4'-P energy: -20.387
bonds (distance) P-C4' energy: -30.012
flat angles C4'-P-C4' energy: -26.656
flat angles P-C4'-P energy: -13.314
tors. eta vs tors. theta energy: -44.617
Dist. restrs. and SS energy: 3.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -455.882469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.882469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.549626 (E_RNA)
where:
Base-Base interactions energy: -335.896
where: short stacking energy: -124.318
Base-Backbone interact. energy: 4.626
local terms energy: -125.280168
where:
bonds (distance) C4'-P energy: -19.400
bonds (distance) P-C4' energy: -27.752
flat angles C4'-P-C4' energy: -29.221
flat angles P-C4'-P energy: -19.222
tors. eta vs tors. theta energy: -29.685
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: 10
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -439.785705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.785705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.324353 (E_RNA)
where:
Base-Base interactions energy: -313.119
where: short stacking energy: -113.699
Base-Backbone interact. energy: -0.952
local terms energy: -127.253226
where:
bonds (distance) C4'-P energy: -22.012
bonds (distance) P-C4' energy: -26.256
flat angles C4'-P-C4' energy: -25.931
flat angles P-C4'-P energy: -17.081
tors. eta vs tors. theta energy: -35.973
Dist. restrs. and SS energy: 1.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -405.452780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.452780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.911113 (E_RNA)
where:
Base-Base interactions energy: -296.577
where: short stacking energy: -110.293
Base-Backbone interact. energy: -0.299
local terms energy: -113.034974
where:
bonds (distance) C4'-P energy: -21.764
bonds (distance) P-C4' energy: -23.814
flat angles C4'-P-C4' energy: -20.903
flat angles P-C4'-P energy: -16.095
tors. eta vs tors. theta energy: -30.459
Dist. restrs. and SS energy: 4.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -551.693086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.693086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.913629 (E_RNA)
where:
Base-Base interactions energy: -389.995
where: short stacking energy: -148.436
Base-Backbone interact. energy: -0.003
local terms energy: -164.301724
where:
bonds (distance) C4'-P energy: -23.818
bonds (distance) P-C4' energy: -29.126
flat angles C4'-P-C4' energy: -35.239
flat angles P-C4'-P energy: -27.293
tors. eta vs tors. theta energy: -48.826
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.386 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -550.323530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.323530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.459424 (E_RNA)
where:
Base-Base interactions energy: -392.868
where: short stacking energy: -154.559
Base-Backbone interact. energy: -0.306
local terms energy: -157.285343
where:
bonds (distance) C4'-P energy: -27.257
bonds (distance) P-C4' energy: -23.474
flat angles C4'-P-C4' energy: -31.880
flat angles P-C4'-P energy: -25.393
tors. eta vs tors. theta energy: -49.281
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: 3, replica: 7
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -551.594541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.594541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.774801 (E_RNA)
where:
Base-Base interactions energy: -391.128
where: short stacking energy: -153.443
Base-Backbone interact. energy: -0.004
local terms energy: -160.642756
where:
bonds (distance) C4'-P energy: -28.332
bonds (distance) P-C4' energy: -29.282
flat angles C4'-P-C4' energy: -33.385
flat angles P-C4'-P energy: -19.464
tors. eta vs tors. theta energy: -50.180
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: 4, replica: 9
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -548.950496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.950496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.220598 (E_RNA)
where:
Base-Base interactions energy: -381.570
where: short stacking energy: -141.140
Base-Backbone interact. energy: -0.004
local terms energy: -167.646940
where:
bonds (distance) C4'-P energy: -27.763
bonds (distance) P-C4' energy: -28.455
flat angles C4'-P-C4' energy: -34.370
flat angles P-C4'-P energy: -25.343
tors. eta vs tors. theta energy: -51.716
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: 2
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -535.256453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.256453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.776739 (E_RNA)
where:
Base-Base interactions energy: -380.370
where: short stacking energy: -146.611
Base-Backbone interact. energy: -0.484
local terms energy: -154.922709
where:
bonds (distance) C4'-P energy: -24.467
bonds (distance) P-C4' energy: -28.543
flat angles C4'-P-C4' energy: -30.995
flat angles P-C4'-P energy: -25.450
tors. eta vs tors. theta energy: -45.469
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -503.021573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.021573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.322529 (E_RNA)
where:
Base-Base interactions energy: -365.689
where: short stacking energy: -143.044
Base-Backbone interact. energy: -0.003
local terms energy: -137.629936
where:
bonds (distance) C4'-P energy: -25.767
bonds (distance) P-C4' energy: -20.485
flat angles C4'-P-C4' energy: -28.438
flat angles P-C4'-P energy: -14.202
tors. eta vs tors. theta energy: -48.738
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: 32
Temperature: 1.200000
Total energy: -486.363123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.363123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.498895 (E_RNA)
where:
Base-Base interactions energy: -350.221
where: short stacking energy: -140.665
Base-Backbone interact. energy: -0.855
local terms energy: -139.422425
where:
bonds (distance) C4'-P energy: -25.412
bonds (distance) P-C4' energy: -25.013
flat angles C4'-P-C4' energy: -23.509
flat angles P-C4'-P energy: -24.127
tors. eta vs tors. theta energy: -41.361
Dist. restrs. and SS energy: 4.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -444.934544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.934544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.276049 (E_RNA)
where:
Base-Base interactions energy: -310.883
where: short stacking energy: -117.681
Base-Backbone interact. energy: -0.402
local terms energy: -133.991779
where:
bonds (distance) C4'-P energy: -20.842
bonds (distance) P-C4' energy: -27.020
flat angles C4'-P-C4' energy: -26.986
flat angles P-C4'-P energy: -21.710
tors. eta vs tors. theta energy: -37.434
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: 10
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -450.928589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.928589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.421921 (E_RNA)
where:
Base-Base interactions energy: -321.823
where: short stacking energy: -113.208
Base-Backbone interact. energy: 1.119
local terms energy: -131.717787
where:
bonds (distance) C4'-P energy: -17.568
bonds (distance) P-C4' energy: -27.026
flat angles C4'-P-C4' energy: -32.390
flat angles P-C4'-P energy: -17.605
tors. eta vs tors. theta energy: -37.129
Dist. restrs. and SS energy: 1.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -408.129137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.129137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.698800 (E_RNA)
where:
Base-Base interactions energy: -294.236
where: short stacking energy: -102.243
Base-Backbone interact. energy: -0.416
local terms energy: -117.283727
where:
bonds (distance) C4'-P energy: -21.787
bonds (distance) P-C4' energy: -23.775
flat angles C4'-P-C4' energy: -15.725
flat angles P-C4'-P energy: -19.325
tors. eta vs tors. theta energy: -36.670
Dist. restrs. and SS energy: 2.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -556.971114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.971114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.185888 (E_RNA)
where:
Base-Base interactions energy: -397.534
where: short stacking energy: -158.026
Base-Backbone interact. energy: -0.038
local terms energy: -160.504211
where:
bonds (distance) C4'-P energy: -24.542
bonds (distance) P-C4' energy: -31.540
flat angles C4'-P-C4' energy: -29.934
flat angles P-C4'-P energy: -26.933
tors. eta vs tors. theta energy: -47.555
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -554.417076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.417076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.534509 (E_RNA)
where:
Base-Base interactions energy: -398.431
where: short stacking energy: -156.046
Base-Backbone interact. energy: -0.002
local terms energy: -156.318413
where:
bonds (distance) C4'-P energy: -26.105
bonds (distance) P-C4' energy: -25.332
flat angles C4'-P-C4' energy: -33.465
flat angles P-C4'-P energy: -23.873
tors. eta vs tors. theta energy: -47.543
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -533.261713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.261713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.433749 (E_RNA)
where:
Base-Base interactions energy: -379.209
where: short stacking energy: -144.569
Base-Backbone interact. energy: -0.802
local terms energy: -153.423523
where:
bonds (distance) C4'-P energy: -24.269
bonds (distance) P-C4' energy: -32.060
flat angles C4'-P-C4' energy: -27.914
flat angles P-C4'-P energy: -26.168
tors. eta vs tors. theta energy: -43.013
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: 33
Temperature: 1.050000
Total energy: -511.628569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.628569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.819332 (E_RNA)
where:
Base-Base interactions energy: -373.481
where: short stacking energy: -134.432
Base-Backbone interact. energy: -0.015
local terms energy: -138.322960
where:
bonds (distance) C4'-P energy: -22.396
bonds (distance) P-C4' energy: -24.407
flat angles C4'-P-C4' energy: -31.676
flat angles P-C4'-P energy: -16.205
tors. eta vs tors. theta energy: -43.640
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: 5, replica: 9
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -529.803782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.803782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.160399 (E_RNA)
where:
Base-Base interactions energy: -371.598
where: short stacking energy: -143.919
Base-Backbone interact. energy: -0.002
local terms energy: -158.560697
where:
bonds (distance) C4'-P energy: -26.081
bonds (distance) P-C4' energy: -28.786
flat angles C4'-P-C4' energy: -33.156
flat angles P-C4'-P energy: -23.625
tors. eta vs tors. theta energy: -46.912
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: 6
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -501.310922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.310922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.625966 (E_RNA)
where:
Base-Base interactions energy: -357.376
where: short stacking energy: -136.990
Base-Backbone interact. energy: -0.001
local terms energy: -144.248832
where:
bonds (distance) C4'-P energy: -17.628
bonds (distance) P-C4' energy: -22.858
flat angles C4'-P-C4' energy: -33.015
flat angles P-C4'-P energy: -26.307
tors. eta vs tors. theta energy: -44.442
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: 7, replica: 8
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -471.954122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.954122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.425564 (E_RNA)
where:
Base-Base interactions energy: -345.013
where: short stacking energy: -123.087
Base-Backbone interact. energy: -0.136
local terms energy: -129.276737
where:
bonds (distance) C4'-P energy: -21.999
bonds (distance) P-C4' energy: -23.434
flat angles C4'-P-C4' energy: -24.304
flat angles P-C4'-P energy: -19.755
tors. eta vs tors. theta energy: -39.785
Dist. restrs. and SS energy: 2.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -451.540455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.540455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.873944 (E_RNA)
where:
Base-Base interactions energy: -314.899
where: short stacking energy: -109.103
Base-Backbone interact. energy: -0.662
local terms energy: -138.313051
where:
bonds (distance) C4'-P energy: -30.212
bonds (distance) P-C4' energy: -26.644
flat angles C4'-P-C4' energy: -27.037
flat angles P-C4'-P energy: -19.421
tors. eta vs tors. theta energy: -35.000
Dist. restrs. and SS energy: 2.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -427.796149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.796149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.646532 (E_RNA)
where:
Base-Base interactions energy: -316.191
where: short stacking energy: -108.600
Base-Backbone interact. energy: 0.839
local terms energy: -113.294036
where:
bonds (distance) C4'-P energy: -16.852
bonds (distance) P-C4' energy: -25.469
flat angles C4'-P-C4' energy: -25.444
flat angles P-C4'-P energy: -15.880
tors. eta vs tors. theta energy: -29.650
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: 4
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -441.677267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.677267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.726332 (E_RNA)
where:
Base-Base interactions energy: -317.869
where: short stacking energy: -111.896
Base-Backbone interact. energy: -0.220
local terms energy: -124.637438
where:
bonds (distance) C4'-P energy: -18.985
bonds (distance) P-C4' energy: -21.838
flat angles C4'-P-C4' energy: -24.420
flat angles P-C4'-P energy: -18.631
tors. eta vs tors. theta energy: -40.763
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: 1
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -559.350861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.350861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.710653 (E_RNA)
where:
Base-Base interactions energy: -396.308
where: short stacking energy: -156.238
Base-Backbone interact. energy: -0.160
local terms energy: -164.148111
where:
bonds (distance) C4'-P energy: -27.720
bonds (distance) P-C4' energy: -33.021
flat angles C4'-P-C4' energy: -33.600
flat angles P-C4'-P energy: -20.989
tors. eta vs tors. theta energy: -48.818
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -543.742229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.742229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.942885 (E_RNA)
where:
Base-Base interactions energy: -385.951
where: short stacking energy: -146.596
Base-Backbone interact. energy: -0.001
local terms energy: -157.991174
where:
bonds (distance) C4'-P energy: -22.701
bonds (distance) P-C4' energy: -33.598
flat angles C4'-P-C4' energy: -33.299
flat angles P-C4'-P energy: -22.723
tors. eta vs tors. theta energy: -45.671
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: 7
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -544.903137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.903137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.236623 (E_RNA)
where:
Base-Base interactions energy: -384.815
where: short stacking energy: -145.310
Base-Backbone interact. energy: -0.004
local terms energy: -160.626077
where:
bonds (distance) C4'-P energy: -29.361
bonds (distance) P-C4' energy: -32.580
flat angles C4'-P-C4' energy: -29.169
flat angles P-C4'-P energy: -23.266
tors. eta vs tors. theta energy: -46.249
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -530.289088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.289088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.476817 (E_RNA)
where:
Base-Base interactions energy: -373.013
where: short stacking energy: -141.006
Base-Backbone interact. energy: -0.078
local terms energy: -157.385507
where:
bonds (distance) C4'-P energy: -29.166
bonds (distance) P-C4' energy: -25.412
flat angles C4'-P-C4' energy: -30.053
flat angles P-C4'-P energy: -26.977
tors. eta vs tors. theta energy: -45.778
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: 34
Temperature: 1.100000
Total energy: -520.442735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.442735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.817926 (E_RNA)
where:
Base-Base interactions energy: -374.306
where: short stacking energy: -140.049
Base-Backbone interact. energy: -0.213
local terms energy: -146.298366
where:
bonds (distance) C4'-P energy: -24.040
bonds (distance) P-C4' energy: -31.391
flat angles C4'-P-C4' energy: -24.578
flat angles P-C4'-P energy: -21.588
tors. eta vs tors. theta energy: -44.701
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -511.299647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.299647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.954404 (E_RNA)
where:
Base-Base interactions energy: -364.618
where: short stacking energy: -140.888
Base-Backbone interact. energy: -0.410
local terms energy: -147.002314
where:
bonds (distance) C4'-P energy: -22.473
bonds (distance) P-C4' energy: -26.272
flat angles C4'-P-C4' energy: -26.009
flat angles P-C4'-P energy: -27.320
tors. eta vs tors. theta energy: -44.928
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -475.146831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.146831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.449688 (E_RNA)
where:
Base-Base interactions energy: -353.733
where: short stacking energy: -133.008
Base-Backbone interact. energy: 1.557
local terms energy: -128.529293
where:
bonds (distance) C4'-P energy: -24.156
bonds (distance) P-C4' energy: -20.165
flat angles C4'-P-C4' energy: -27.108
flat angles P-C4'-P energy: -18.434
tors. eta vs tors. theta energy: -38.666
Dist. restrs. and SS energy: 5.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -436.436875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.436875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.995424 (E_RNA)
where:
Base-Base interactions energy: -312.854
where: short stacking energy: -114.912
Base-Backbone interact. energy: 0.640
local terms energy: -128.063846
where:
bonds (distance) C4'-P energy: -20.435
bonds (distance) P-C4' energy: -23.875
flat angles C4'-P-C4' energy: -27.290
flat angles P-C4'-P energy: -18.278
tors. eta vs tors. theta energy: -38.185
Dist. restrs. and SS energy: 3.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -444.270755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.270755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.548924 (E_RNA)
where:
Base-Base interactions energy: -314.091
where: short stacking energy: -118.938
Base-Backbone interact. energy: -0.657
local terms energy: -129.800860
where:
bonds (distance) C4'-P energy: -26.301
bonds (distance) P-C4' energy: -27.980
flat angles C4'-P-C4' energy: -24.563
flat angles P-C4'-P energy: -17.379
tors. eta vs tors. theta energy: -33.579
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: 10, replica: 10
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -448.085689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.085689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.600388 (E_RNA)
where:
Base-Base interactions energy: -342.252
where: short stacking energy: -124.373
Base-Backbone interact. energy: 0.630
local terms energy: -110.979134
where:
bonds (distance) C4'-P energy: -15.663
bonds (distance) P-C4' energy: -23.752
flat angles C4'-P-C4' energy: -27.275
flat angles P-C4'-P energy: -10.698
tors. eta vs tors. theta energy: -33.590
Dist. restrs. and SS energy: 4.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -553.845459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.845459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.017839 (E_RNA)
where:
Base-Base interactions energy: -398.859
where: short stacking energy: -154.967
Base-Backbone interact. energy: -0.183
local terms energy: -157.534674
where:
bonds (distance) C4'-P energy: -26.000
bonds (distance) P-C4' energy: -27.484
flat angles C4'-P-C4' energy: -32.324
flat angles P-C4'-P energy: -21.540
tors. eta vs tors. theta energy: -50.186
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.558 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -546.399972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.399972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.784046 (E_RNA)
where:
Base-Base interactions energy: -386.238
where: short stacking energy: -152.005
Base-Backbone interact. energy: -0.014
local terms energy: -160.532258
where:
bonds (distance) C4'-P energy: -28.838
bonds (distance) P-C4' energy: -28.890
flat angles C4'-P-C4' energy: -29.382
flat angles P-C4'-P energy: -24.845
tors. eta vs tors. theta energy: -48.577
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: 5
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -529.898450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.898450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.044988 (E_RNA)
where:
Base-Base interactions energy: -381.285
where: short stacking energy: -149.704
Base-Backbone interact. energy: -0.001
local terms energy: -148.769240
where:
bonds (distance) C4'-P energy: -22.170
bonds (distance) P-C4' energy: -26.694
flat angles C4'-P-C4' energy: -32.305
flat angles P-C4'-P energy: -24.432
tors. eta vs tors. theta energy: -43.169
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -535.419953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.419953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.595930 (E_RNA)
where:
Base-Base interactions energy: -392.516
where: short stacking energy: -149.065
Base-Backbone interact. energy: -0.625
local terms energy: -142.454811
where:
bonds (distance) C4'-P energy: -16.921
bonds (distance) P-C4' energy: -24.685
flat angles C4'-P-C4' energy: -32.716
flat angles P-C4'-P energy: -21.258
tors. eta vs tors. theta energy: -46.875
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: 5, replica: 9
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -526.552973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.552973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.951457 (E_RNA)
where:
Base-Base interactions energy: -379.505
where: short stacking energy: -146.818
Base-Backbone interact. energy: -0.001
local terms energy: -147.445218
where:
bonds (distance) C4'-P energy: -19.269
bonds (distance) P-C4' energy: -26.411
flat angles C4'-P-C4' energy: -30.289
flat angles P-C4'-P energy: -24.661
tors. eta vs tors. theta energy: -46.815
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: 6
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -499.417793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.417793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.653295 (E_RNA)
where:
Base-Base interactions energy: -357.722
where: short stacking energy: -132.152
Base-Backbone interact. energy: -0.285
local terms energy: -141.646535
where:
bonds (distance) C4'-P energy: -26.131
bonds (distance) P-C4' energy: -19.529
flat angles C4'-P-C4' energy: -26.266
flat angles P-C4'-P energy: -22.903
tors. eta vs tors. theta energy: -46.818
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: 7, replica: 8
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -473.063712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.063712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.229651 (E_RNA)
where:
Base-Base interactions energy: -351.481
where: short stacking energy: -132.239
Base-Backbone interact. energy: -0.041
local terms energy: -121.707986
where:
bonds (distance) C4'-P energy: -21.993
bonds (distance) P-C4' energy: -16.238
flat angles C4'-P-C4' energy: -29.035
flat angles P-C4'-P energy: -12.748
tors. eta vs tors. theta energy: -41.694
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: 8, replica: 4
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -462.889093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.889093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.239910 (E_RNA)
where:
Base-Base interactions energy: -329.878
where: short stacking energy: -122.635
Base-Backbone interact. energy: -0.640
local terms energy: -132.721943
where:
bonds (distance) C4'-P energy: -28.073
bonds (distance) P-C4' energy: -25.218
flat angles C4'-P-C4' energy: -20.921
flat angles P-C4'-P energy: -17.184
tors. eta vs tors. theta energy: -41.326
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: 9, replica: 3
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -424.313038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.313038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.921153 (E_RNA)
where:
Base-Base interactions energy: -309.409
where: short stacking energy: -107.114
Base-Backbone interact. energy: 1.891
local terms energy: -117.403148
where:
bonds (distance) C4'-P energy: -24.325
bonds (distance) P-C4' energy: -21.308
flat angles C4'-P-C4' energy: -21.702
flat angles P-C4'-P energy: -18.499
tors. eta vs tors. theta energy: -31.570
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: 10, replica: 10
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -433.359890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.359890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.173987 (E_RNA)
where:
Base-Base interactions energy: -325.635
where: short stacking energy: -119.804
Base-Backbone interact. energy: -0.361
local terms energy: -111.177969
where:
bonds (distance) C4'-P energy: -15.887
bonds (distance) P-C4' energy: -24.476
flat angles C4'-P-C4' energy: -22.719
flat angles P-C4'-P energy: -14.999
tors. eta vs tors. theta energy: -33.097
Dist. restrs. and SS energy: 3.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -547.446288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.446288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.672909 (E_RNA)
where:
Base-Base interactions energy: -387.019
where: short stacking energy: -148.921
Base-Backbone interact. energy: -0.242
local terms energy: -160.412011
where:
bonds (distance) C4'-P energy: -27.149
bonds (distance) P-C4' energy: -24.120
flat angles C4'-P-C4' energy: -33.064
flat angles P-C4'-P energy: -26.395
tors. eta vs tors. theta energy: -49.684
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: 1
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -548.069877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.069877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.203518 (E_RNA)
where:
Base-Base interactions energy: -397.429
where: short stacking energy: -156.714
Base-Backbone interact. energy: -0.002
local terms energy: -150.771745
where:
bonds (distance) C4'-P energy: -23.196
bonds (distance) P-C4' energy: -24.415
flat angles C4'-P-C4' energy: -32.167
flat angles P-C4'-P energy: -22.303
tors. eta vs tors. theta energy: -48.691
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: 3, replica: 2
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -538.145084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.145084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.446544 (E_RNA)
where:
Base-Base interactions energy: -384.907
where: short stacking energy: -152.453
Base-Backbone interact. energy: -0.067
local terms energy: -153.936061
where:
bonds (distance) C4'-P energy: -22.460
bonds (distance) P-C4' energy: -26.738
flat angles C4'-P-C4' energy: -33.842
flat angles P-C4'-P energy: -23.581
tors. eta vs tors. theta energy: -47.314
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -529.015459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.015459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.225039 (E_RNA)
where:
Base-Base interactions energy: -377.649
where: short stacking energy: -146.069
Base-Backbone interact. energy: -0.042
local terms energy: -151.534189
where:
bonds (distance) C4'-P energy: -27.986
bonds (distance) P-C4' energy: -25.657
flat angles C4'-P-C4' energy: -29.675
flat angles P-C4'-P energy: -19.183
tors. eta vs tors. theta energy: -49.033
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: 5, replica: 9
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -513.449877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.449877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.793598 (E_RNA)
where:
Base-Base interactions energy: -375.227
where: short stacking energy: -146.265
Base-Backbone interact. energy: -0.015
local terms energy: -138.551546
where:
bonds (distance) C4'-P energy: -19.605
bonds (distance) P-C4' energy: -32.388
flat angles C4'-P-C4' energy: -29.814
flat angles P-C4'-P energy: -15.989
tors. eta vs tors. theta energy: -40.755
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: 6, replica: 6
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -495.001151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.001151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.670703 (E_RNA)
where:
Base-Base interactions energy: -355.725
where: short stacking energy: -133.057
Base-Backbone interact. energy: -0.296
local terms energy: -140.584484
where:
bonds (distance) C4'-P energy: -27.298
bonds (distance) P-C4' energy: -32.409
flat angles C4'-P-C4' energy: -29.573
flat angles P-C4'-P energy: -6.492
tors. eta vs tors. theta energy: -44.814
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -469.149371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.149371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.547212 (E_RNA)
where:
Base-Base interactions energy: -331.847
where: short stacking energy: -113.574
Base-Backbone interact. energy: -0.401
local terms energy: -137.299674
where:
bonds (distance) C4'-P energy: -31.769
bonds (distance) P-C4' energy: -24.969
flat angles C4'-P-C4' energy: -25.547
flat angles P-C4'-P energy: -19.270
tors. eta vs tors. theta energy: -35.744
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: 8, replica: 8
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -444.302041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.302041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.059898 (E_RNA)
where:
Base-Base interactions energy: -329.573
where: short stacking energy: -123.695
Base-Backbone interact. energy: 0.854
local terms energy: -124.341447
where:
bonds (distance) C4'-P energy: -25.862
bonds (distance) P-C4' energy: -24.625
flat angles C4'-P-C4' energy: -30.146
flat angles P-C4'-P energy: -10.749
tors. eta vs tors. theta energy: -32.958
Dist. restrs. and SS energy: 8.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -436.816674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.816674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.561381 (E_RNA)
where:
Base-Base interactions energy: -306.783
where: short stacking energy: -101.607
Base-Backbone interact. energy: -0.314
local terms energy: -131.464907
where:
bonds (distance) C4'-P energy: -24.739
bonds (distance) P-C4' energy: -32.853
flat angles C4'-P-C4' energy: -30.488
flat angles P-C4'-P energy: -14.542
tors. eta vs tors. theta energy: -28.843
Dist. restrs. and SS energy: 1.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -422.001279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.001279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.234277 (E_RNA)
where:
Base-Base interactions energy: -324.682
where: short stacking energy: -117.131
Base-Backbone interact. energy: -0.873
local terms energy: -97.679564
where:
bonds (distance) C4'-P energy: -17.782
bonds (distance) P-C4' energy: -21.621
flat angles C4'-P-C4' energy: -15.437
flat angles P-C4'-P energy: -17.100
tors. eta vs tors. theta energy: -25.740
Dist. restrs. and SS energy: 1.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -554.084311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.084311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.142082 (E_RNA)
where:
Base-Base interactions energy: -392.383
where: short stacking energy: -153.272
Base-Backbone interact. energy: -0.804
local terms energy: -161.150564
where:
bonds (distance) C4'-P energy: -24.026
bonds (distance) P-C4' energy: -30.738
flat angles C4'-P-C4' energy: -32.535
flat angles P-C4'-P energy: -23.817
tors. eta vs tors. theta energy: -50.035
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -551.306663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.306663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.414993 (E_RNA)
where:
Base-Base interactions energy: -392.576
where: short stacking energy: -153.020
Base-Backbone interact. energy: -0.001
local terms energy: -158.838473
where:
bonds (distance) C4'-P energy: -27.526
bonds (distance) P-C4' energy: -29.305
flat angles C4'-P-C4' energy: -31.482
flat angles P-C4'-P energy: -23.644
tors. eta vs tors. theta energy: -46.881
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -541.134861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.134861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.279825 (E_RNA)
where:
Base-Base interactions energy: -388.786
where: short stacking energy: -151.728
Base-Backbone interact. energy: -0.001
local terms energy: -152.492555
where:
bonds (distance) C4'-P energy: -31.670
bonds (distance) P-C4' energy: -23.728
flat angles C4'-P-C4' energy: -31.078
flat angles P-C4'-P energy: -18.048
tors. eta vs tors. theta energy: -47.969
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: 37
Temperature: 1.050000
Total energy: -524.512265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.512265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.615316 (E_RNA)
where:
Base-Base interactions energy: -372.281
where: short stacking energy: -143.415
Base-Backbone interact. energy: -0.008
local terms energy: -152.325978
where:
bonds (distance) C4'-P energy: -24.849
bonds (distance) P-C4' energy: -21.868
flat angles C4'-P-C4' energy: -32.592
flat angles P-C4'-P energy: -27.215
tors. eta vs tors. theta energy: -45.801
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: 5, replica: 9
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -511.457437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.457437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.497911 (E_RNA)
where:
Base-Base interactions energy: -365.298
where: short stacking energy: -140.477
Base-Backbone interact. energy: -0.385
local terms energy: -146.815527
where:
bonds (distance) C4'-P energy: -26.793
bonds (distance) P-C4' energy: -27.152
flat angles C4'-P-C4' energy: -29.406
flat angles P-C4'-P energy: -22.142
tors. eta vs tors. theta energy: -41.323
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -502.032855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.032855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.174921 (E_RNA)
where:
Base-Base interactions energy: -369.736
where: short stacking energy: -138.788
Base-Backbone interact. energy: -0.039
local terms energy: -132.400424
where:
bonds (distance) C4'-P energy: -20.776
bonds (distance) P-C4' energy: -17.863
flat angles C4'-P-C4' energy: -30.855
flat angles P-C4'-P energy: -19.573
tors. eta vs tors. theta energy: -43.334
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: 7, replica: 6
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -486.480301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.480301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.540976 (E_RNA)
where:
Base-Base interactions energy: -351.543
where: short stacking energy: -132.172
Base-Backbone interact. energy: 0.583
local terms energy: -135.581500
where:
bonds (distance) C4'-P energy: -21.926
bonds (distance) P-C4' energy: -19.308
flat angles C4'-P-C4' energy: -24.141
flat angles P-C4'-P energy: -27.204
tors. eta vs tors. theta energy: -43.002
Dist. restrs. and SS energy: 0.061 (S_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: 37
Temperature: 1.250000
Total energy: -404.039422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.039422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.612397 (E_RNA)
where:
Base-Base interactions energy: -305.464
where: short stacking energy: -111.042
Base-Backbone interact. energy: 0.303
local terms energy: -100.451858
where:
bonds (distance) C4'-P energy: -15.430
bonds (distance) P-C4' energy: -27.262
flat angles C4'-P-C4' energy: -24.223
flat angles P-C4'-P energy: -10.438
tors. eta vs tors. theta energy: -23.100
Dist. restrs. and SS energy: 1.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -450.460149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.460149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.501454 (E_RNA)
where:
Base-Base interactions energy: -339.647
where: short stacking energy: -135.033
Base-Backbone interact. energy: -0.243
local terms energy: -114.611583
where:
bonds (distance) C4'-P energy: -18.863
bonds (distance) P-C4' energy: -26.819
flat angles C4'-P-C4' energy: -20.083
flat angles P-C4'-P energy: -11.373
tors. eta vs tors. theta energy: -37.474
Dist. restrs. and SS energy: 4.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -408.353725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.353725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.023227 (E_RNA)
where:
Base-Base interactions energy: -300.200
where: short stacking energy: -105.714
Base-Backbone interact. energy: 0.706
local terms energy: -109.529294
where:
bonds (distance) C4'-P energy: -22.929
bonds (distance) P-C4' energy: -21.238
flat angles C4'-P-C4' energy: -20.992
flat angles P-C4'-P energy: -19.690
tors. eta vs tors. theta energy: -24.680
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: 1, replica: 2
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -561.117087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.117087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.255890 (E_RNA)
where:
Base-Base interactions energy: -404.405
where: short stacking energy: -155.566
Base-Backbone interact. energy: -0.358
local terms energy: -156.493606
where:
bonds (distance) C4'-P energy: -21.968
bonds (distance) P-C4' energy: -29.775
flat angles C4'-P-C4' energy: -31.799
flat angles P-C4'-P energy: -24.383
tors. eta vs tors. theta energy: -48.568
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: 2, replica: 7
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -546.612078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.612078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.921960 (E_RNA)
where:
Base-Base interactions energy: -382.416
where: short stacking energy: -140.922
Base-Backbone interact. energy: -0.004
local terms energy: -166.307537
where:
bonds (distance) C4'-P energy: -24.235
bonds (distance) P-C4' energy: -34.708
flat angles C4'-P-C4' energy: -32.095
flat angles P-C4'-P energy: -25.870
tors. eta vs tors. theta energy: -49.399
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.806 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -539.053962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.053962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.290524 (E_RNA)
where:
Base-Base interactions energy: -374.739
where: short stacking energy: -142.017
Base-Backbone interact. energy: -0.520
local terms energy: -164.031950
where:
bonds (distance) C4'-P energy: -26.952
bonds (distance) P-C4' energy: -32.846
flat angles C4'-P-C4' energy: -34.518
flat angles P-C4'-P energy: -22.286
tors. eta vs tors. theta energy: -47.430
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: 5
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -532.606865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.606865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.756419 (E_RNA)
where:
Base-Base interactions energy: -385.384
where: short stacking energy: -154.347
Base-Backbone interact. energy: -0.411
local terms energy: -146.961012
where:
bonds (distance) C4'-P energy: -11.575
bonds (distance) P-C4' energy: -30.692
flat angles C4'-P-C4' energy: -31.717
flat angles P-C4'-P energy: -25.699
tors. eta vs tors. theta energy: -47.277
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: 5, replica: 9
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -523.885230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.885230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.971609 (E_RNA)
where:
Base-Base interactions energy: -373.846
where: short stacking energy: -142.554
Base-Backbone interact. energy: -0.165
local terms energy: -149.959744
where:
bonds (distance) C4'-P energy: -28.368
bonds (distance) P-C4' energy: -21.785
flat angles C4'-P-C4' energy: -30.350
flat angles P-C4'-P energy: -21.921
tors. eta vs tors. theta energy: -47.536
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: 6, replica: 4
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -503.997229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.997229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.508834 (E_RNA)
where:
Base-Base interactions energy: -364.690
where: short stacking energy: -135.110
Base-Backbone interact. energy: -0.335
local terms energy: -139.484065
where:
bonds (distance) C4'-P energy: -23.370
bonds (distance) P-C4' energy: -32.207
flat angles C4'-P-C4' energy: -24.767
flat angles P-C4'-P energy: -20.146
tors. eta vs tors. theta energy: -38.994
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: 6
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -481.771811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.771811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.270587 (E_RNA)
where:
Base-Base interactions energy: -346.923
where: short stacking energy: -129.676
Base-Backbone interact. energy: 1.401
local terms energy: -136.748990
where:
bonds (distance) C4'-P energy: -29.613
bonds (distance) P-C4' energy: -24.459
flat angles C4'-P-C4' energy: -22.534
flat angles P-C4'-P energy: -20.756
tors. eta vs tors. theta energy: -39.386
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: 3
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -458.518330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.518330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.069988 (E_RNA)
where:
Base-Base interactions energy: -342.080
where: short stacking energy: -131.883
Base-Backbone interact. energy: -0.443
local terms energy: -117.547221
where:
bonds (distance) C4'-P energy: -22.450
bonds (distance) P-C4' energy: -16.535
flat angles C4'-P-C4' energy: -21.884
flat angles P-C4'-P energy: -21.621
tors. eta vs tors. theta energy: -35.059
Dist. restrs. and SS energy: 1.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -429.456967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.456967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.019585 (E_RNA)
where:
Base-Base interactions energy: -322.428
where: short stacking energy: -116.846
Base-Backbone interact. energy: 2.173
local terms energy: -109.764667
where:
bonds (distance) C4'-P energy: -22.151
bonds (distance) P-C4' energy: -22.371
flat angles C4'-P-C4' energy: -21.637
flat angles P-C4'-P energy: -14.643
tors. eta vs tors. theta energy: -28.962
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: 10, replica: 8
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -483.992329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.992329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.186261 (E_RNA)
where:
Base-Base interactions energy: -347.170
where: short stacking energy: -132.640
Base-Backbone interact. energy: -0.008
local terms energy: -137.126404
where:
bonds (distance) C4'-P energy: -21.665
bonds (distance) P-C4' energy: -22.104
flat angles C4'-P-C4' energy: -32.940
flat angles P-C4'-P energy: -16.215
tors. eta vs tors. theta energy: -44.204
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -568.252976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.252976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.548346 (E_RNA)
where:
Base-Base interactions energy: -404.844
where: short stacking energy: -157.366
Base-Backbone interact. energy: -0.122
local terms energy: -163.836379
where:
bonds (distance) C4'-P energy: -26.533
bonds (distance) P-C4' energy: -26.365
flat angles C4'-P-C4' energy: -32.295
flat angles P-C4'-P energy: -26.589
tors. eta vs tors. theta energy: -52.056
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -556.524896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.524896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.833472 (E_RNA)
where:
Base-Base interactions energy: -398.184
where: short stacking energy: -153.072
Base-Backbone interact. energy: -0.123
local terms energy: -158.526558
where:
bonds (distance) C4'-P energy: -23.058
bonds (distance) P-C4' energy: -28.174
flat angles C4'-P-C4' energy: -30.584
flat angles P-C4'-P energy: -29.147
tors. eta vs tors. theta energy: -47.564
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -543.884414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.884414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.188526 (E_RNA)
where:
Base-Base interactions energy: -384.454
where: short stacking energy: -151.714
Base-Backbone interact. energy: -0.163
local terms energy: -159.610184
where:
bonds (distance) C4'-P energy: -29.426
bonds (distance) P-C4' energy: -25.736
flat angles C4'-P-C4' energy: -34.840
flat angles P-C4'-P energy: -21.877
tors. eta vs tors. theta energy: -47.731
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -528.971244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.971244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.350625 (E_RNA)
where:
Base-Base interactions energy: -374.324
where: short stacking energy: -141.732
Base-Backbone interact. energy: -0.536
local terms energy: -154.491051
where:
bonds (distance) C4'-P energy: -30.961
bonds (distance) P-C4' energy: -31.732
flat angles C4'-P-C4' energy: -28.884
flat angles P-C4'-P energy: -20.184
tors. eta vs tors. theta energy: -42.730
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: 5
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -516.373730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.373730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.704904 (E_RNA)
where:
Base-Base interactions energy: -378.414
where: short stacking energy: -143.043
Base-Backbone interact. energy: -0.033
local terms energy: -138.258453
where:
bonds (distance) C4'-P energy: -22.889
bonds (distance) P-C4' energy: -24.313
flat angles C4'-P-C4' energy: -26.605
flat angles P-C4'-P energy: -23.097
tors. eta vs tors. theta energy: -41.355
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: 6
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -486.122310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.122310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.623599 (E_RNA)
where:
Base-Base interactions energy: -351.659
where: short stacking energy: -132.598
Base-Backbone interact. energy: -0.113
local terms energy: -134.851142
where:
bonds (distance) C4'-P energy: -19.774
bonds (distance) P-C4' energy: -30.401
flat angles C4'-P-C4' energy: -25.456
flat angles P-C4'-P energy: -23.282
tors. eta vs tors. theta energy: -35.938
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: 4
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -470.325616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.325616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.044797 (E_RNA)
where:
Base-Base interactions energy: -335.732
where: short stacking energy: -126.663
Base-Backbone interact. energy: -0.473
local terms energy: -134.840309
where:
bonds (distance) C4'-P energy: -30.846
bonds (distance) P-C4' energy: -22.070
flat angles C4'-P-C4' energy: -27.385
flat angles P-C4'-P energy: -20.624
tors. eta vs tors. theta energy: -33.916
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: 8, replica: 3
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -442.114236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.114236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.865295 (E_RNA)
where:
Base-Base interactions energy: -316.870
where: short stacking energy: -114.553
Base-Backbone interact. energy: 0.437
local terms energy: -127.173736
where:
bonds (distance) C4'-P energy: -21.325
bonds (distance) P-C4' energy: -20.611
flat angles C4'-P-C4' energy: -31.556
flat angles P-C4'-P energy: -19.621
tors. eta vs tors. theta energy: -34.061
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -436.744623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.744623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.462992 (E_RNA)
where:
Base-Base interactions energy: -311.409
where: short stacking energy: -108.789
Base-Backbone interact. energy: -0.548
local terms energy: -128.505522
where:
bonds (distance) C4'-P energy: -21.680
bonds (distance) P-C4' energy: -22.819
flat angles C4'-P-C4' energy: -28.584
flat angles P-C4'-P energy: -20.337
tors. eta vs tors. theta energy: -35.086
Dist. restrs. and SS energy: 3.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -472.298639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.298639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.230890 (E_RNA)
where:
Base-Base interactions energy: -357.181
where: short stacking energy: -135.717
Base-Backbone interact. energy: -0.042
local terms energy: -116.007823
where:
bonds (distance) C4'-P energy: -15.293
bonds (distance) P-C4' energy: -12.629
flat angles C4'-P-C4' energy: -30.487
flat angles P-C4'-P energy: -19.346
tors. eta vs tors. theta energy: -38.253
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: 1, replica: 2
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -573.044728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.044728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.121087 (E_RNA)
where:
Base-Base interactions energy: -403.466
where: short stacking energy: -157.487
Base-Backbone interact. energy: -0.074
local terms energy: -169.912689
where:
bonds (distance) C4'-P energy: -28.962
bonds (distance) P-C4' energy: -30.226
flat angles C4'-P-C4' energy: -33.729
flat angles P-C4'-P energy: -27.314
tors. eta vs tors. theta energy: -49.682
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -553.174014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.174014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.407368 (E_RNA)
where:
Base-Base interactions energy: -394.261
where: short stacking energy: -156.363
Base-Backbone interact. energy: -0.002
local terms energy: -159.144238
where:
bonds (distance) C4'-P energy: -23.839
bonds (distance) P-C4' energy: -31.443
flat angles C4'-P-C4' energy: -32.161
flat angles P-C4'-P energy: -21.236
tors. eta vs tors. theta energy: -50.465
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -537.453045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.453045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.575023 (E_RNA)
where:
Base-Base interactions energy: -382.601
where: short stacking energy: -148.437
Base-Backbone interact. energy: -0.001
local terms energy: -154.973085
where:
bonds (distance) C4'-P energy: -26.053
bonds (distance) P-C4' energy: -26.927
flat angles C4'-P-C4' energy: -34.675
flat angles P-C4'-P energy: -22.435
tors. eta vs tors. theta energy: -44.883
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: 4, replica: 9
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -530.839793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.839793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.572881 (E_RNA)
where:
Base-Base interactions energy: -382.408
where: short stacking energy: -148.021
Base-Backbone interact. energy: -0.348
local terms energy: -148.817036
where:
bonds (distance) C4'-P energy: -29.097
bonds (distance) P-C4' energy: -22.402
flat angles C4'-P-C4' energy: -29.278
flat angles P-C4'-P energy: -24.380
tors. eta vs tors. theta energy: -43.659
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: 5, replica: 6
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -482.380496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.380496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.534200 (E_RNA)
where:
Base-Base interactions energy: -346.750
where: short stacking energy: -120.665
Base-Backbone interact. energy: 0.260
local terms energy: -136.044933
where:
bonds (distance) C4'-P energy: -24.802
bonds (distance) P-C4' energy: -31.848
flat angles C4'-P-C4' energy: -24.344
flat angles P-C4'-P energy: -18.004
tors. eta vs tors. theta energy: -37.047
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: 6, replica: 5
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -505.603559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.603559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.741850 (E_RNA)
where:
Base-Base interactions energy: -364.165
where: short stacking energy: -135.768
Base-Backbone interact. energy: -0.041
local terms energy: -141.535396
where:
bonds (distance) C4'-P energy: -20.334
bonds (distance) P-C4' energy: -29.878
flat angles C4'-P-C4' energy: -27.842
flat angles P-C4'-P energy: -19.301
tors. eta vs tors. theta energy: -44.180
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: 7, replica: 4
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -486.841279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.841279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.989710 (E_RNA)
where:
Base-Base interactions energy: -351.202
where: short stacking energy: -125.416
Base-Backbone interact. energy: -0.723
local terms energy: -135.065025
where:
bonds (distance) C4'-P energy: -21.995
bonds (distance) P-C4' energy: -28.152
flat angles C4'-P-C4' energy: -29.502
flat angles P-C4'-P energy: -14.978
tors. eta vs tors. theta energy: -40.438
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: 8, replica: 3
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -443.536547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.536547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.597584 (E_RNA)
where:
Base-Base interactions energy: -323.866
where: short stacking energy: -118.727
Base-Backbone interact. energy: 0.642
local terms energy: -121.374417
where:
bonds (distance) C4'-P energy: -17.267
bonds (distance) P-C4' energy: -25.790
flat angles C4'-P-C4' energy: -26.104
flat angles P-C4'-P energy: -21.816
tors. eta vs tors. theta energy: -30.396
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -479.932135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.932135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.832866 (E_RNA)
where:
Base-Base interactions energy: -346.392
where: short stacking energy: -128.978
Base-Backbone interact. energy: -0.501
local terms energy: -133.939503
where:
bonds (distance) C4'-P energy: -22.326
bonds (distance) P-C4' energy: -21.176
flat angles C4'-P-C4' energy: -27.200
flat angles P-C4'-P energy: -20.714
tors. eta vs tors. theta energy: -42.524
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -424.941951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.941951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.746025 (E_RNA)
where:
Base-Base interactions energy: -307.638
where: short stacking energy: -103.161
Base-Backbone interact. energy: -0.925
local terms energy: -118.182866
where:
bonds (distance) C4'-P energy: -24.206
bonds (distance) P-C4' energy: -17.331
flat angles C4'-P-C4' energy: -30.320
flat angles P-C4'-P energy: -15.558
tors. eta vs tors. theta energy: -30.768
Dist. restrs. and SS energy: 1.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -561.142026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.142026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.361494 (E_RNA)
where:
Base-Base interactions energy: -398.845
where: short stacking energy: -155.740
Base-Backbone interact. energy: -0.091
local terms energy: -162.425404
where:
bonds (distance) C4'-P energy: -26.687
bonds (distance) P-C4' energy: -25.888
flat angles C4'-P-C4' energy: -36.553
flat angles P-C4'-P energy: -25.947
tors. eta vs tors. theta energy: -47.350
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: 7
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -551.486151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.486151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.693789 (E_RNA)
where:
Base-Base interactions energy: -399.044
where: short stacking energy: -157.735
Base-Backbone interact. energy: -0.020
local terms energy: -152.630617
where:
bonds (distance) C4'-P energy: -23.789
bonds (distance) P-C4' energy: -30.181
flat angles C4'-P-C4' energy: -27.941
flat angles P-C4'-P energy: -23.747
tors. eta vs tors. theta energy: -46.973
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: 1
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -546.439166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.439166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.630375 (E_RNA)
where:
Base-Base interactions energy: -398.066
where: short stacking energy: -155.901
Base-Backbone interact. energy: -0.013
local terms energy: -148.551347
where:
bonds (distance) C4'-P energy: -23.719
bonds (distance) P-C4' energy: -22.465
flat angles C4'-P-C4' energy: -29.562
flat angles P-C4'-P energy: -23.390
tors. eta vs tors. theta energy: -49.415
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -542.311050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.311050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.697561 (E_RNA)
where:
Base-Base interactions energy: -389.772
where: short stacking energy: -149.295
Base-Backbone interact. energy: -0.000
local terms energy: -152.925094
where:
bonds (distance) C4'-P energy: -17.069
bonds (distance) P-C4' energy: -29.001
flat angles C4'-P-C4' energy: -34.064
flat angles P-C4'-P energy: -27.503
tors. eta vs tors. theta energy: -45.289
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -493.041631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.041631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.612044 (E_RNA)
where:
Base-Base interactions energy: -350.184
where: short stacking energy: -131.323
Base-Backbone interact. energy: 0.052
local terms energy: -145.047571
where:
bonds (distance) C4'-P energy: -29.899
bonds (distance) P-C4' energy: -28.509
flat angles C4'-P-C4' energy: -24.041
flat angles P-C4'-P energy: -22.361
tors. eta vs tors. theta energy: -40.238
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -481.114053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.114053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.458388 (E_RNA)
where:
Base-Base interactions energy: -349.697
where: short stacking energy: -127.709
Base-Backbone interact. energy: -0.841
local terms energy: -130.920337
where:
bonds (distance) C4'-P energy: -23.897
bonds (distance) P-C4' energy: -22.730
flat angles C4'-P-C4' energy: -23.060
flat angles P-C4'-P energy: -17.952
tors. eta vs tors. theta energy: -43.282
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: 7, replica: 5
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -513.441459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.441459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.601420 (E_RNA)
where:
Base-Base interactions energy: -362.868
where: short stacking energy: -138.989
Base-Backbone interact. energy: -0.725
local terms energy: -150.008705
where:
bonds (distance) C4'-P energy: -25.498
bonds (distance) P-C4' energy: -27.236
flat angles C4'-P-C4' energy: -28.165
flat angles P-C4'-P energy: -22.475
tors. eta vs tors. theta energy: -46.635
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: 8, replica: 8
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -507.183678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.183678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.310699 (E_RNA)
where:
Base-Base interactions energy: -366.648
where: short stacking energy: -143.314
Base-Backbone interact. energy: -0.011
local terms energy: -140.652357
where:
bonds (distance) C4'-P energy: -21.992
bonds (distance) P-C4' energy: -22.175
flat angles C4'-P-C4' energy: -31.714
flat angles P-C4'-P energy: -20.161
tors. eta vs tors. theta energy: -44.610
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: 9, replica: 3
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -444.451085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.451085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.199086 (E_RNA)
where:
Base-Base interactions energy: -317.834
where: short stacking energy: -113.792
Base-Backbone interact. energy: 1.572
local terms energy: -128.936923
where:
bonds (distance) C4'-P energy: -22.053
bonds (distance) P-C4' energy: -21.846
flat angles C4'-P-C4' energy: -30.289
flat angles P-C4'-P energy: -20.665
tors. eta vs tors. theta energy: -34.084
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: 10, replica: 10
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -431.687115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.687115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.791089 (E_RNA)
where:
Base-Base interactions energy: -311.693
where: short stacking energy: -115.853
Base-Backbone interact. energy: -0.602
local terms energy: -121.496524
where:
bonds (distance) C4'-P energy: -25.118
bonds (distance) P-C4' energy: -25.856
flat angles C4'-P-C4' energy: -22.522
flat angles P-C4'-P energy: -19.336
tors. eta vs tors. theta energy: -28.664
Dist. restrs. and SS energy: 2.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -565.872889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.872889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.286095 (E_RNA)
where:
Base-Base interactions energy: -395.396
where: short stacking energy: -153.089
Base-Backbone interact. energy: -0.283
local terms energy: -170.606968
where:
bonds (distance) C4'-P energy: -29.878
bonds (distance) P-C4' energy: -28.855
flat angles C4'-P-C4' energy: -34.684
flat angles P-C4'-P energy: -27.120
tors. eta vs tors. theta energy: -50.069
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: 2
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -546.445284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.445284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.636417 (E_RNA)
where:
Base-Base interactions energy: -386.612
where: short stacking energy: -153.254
Base-Backbone interact. energy: -0.002
local terms energy: -160.023315
where:
bonds (distance) C4'-P energy: -22.540
bonds (distance) P-C4' energy: -33.596
flat angles C4'-P-C4' energy: -32.646
flat angles P-C4'-P energy: -21.888
tors. eta vs tors. theta energy: -49.354
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: 3, replica: 1
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -540.466918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.466918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.596572 (E_RNA)
where:
Base-Base interactions energy: -380.327
where: short stacking energy: -156.248
Base-Backbone interact. energy: -0.010
local terms energy: -161.637432
where:
bonds (distance) C4'-P energy: -28.754
bonds (distance) P-C4' energy: -31.315
flat angles C4'-P-C4' energy: -29.699
flat angles P-C4'-P energy: -22.600
tors. eta vs tors. theta energy: -49.269
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -533.173130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.173130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.376079 (E_RNA)
where:
Base-Base interactions energy: -383.233
where: short stacking energy: -149.662
Base-Backbone interact. energy: -0.001
local terms energy: -150.142093
where:
bonds (distance) C4'-P energy: -25.057
bonds (distance) P-C4' energy: -22.350
flat angles C4'-P-C4' energy: -28.868
flat angles P-C4'-P energy: -23.038
tors. eta vs tors. theta energy: -50.830
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: 4
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -494.594019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.594019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.737260 (E_RNA)
where:
Base-Base interactions energy: -352.421
where: short stacking energy: -132.400
Base-Backbone interact. energy: -0.735
local terms energy: -141.581764
where:
bonds (distance) C4'-P energy: -22.966
bonds (distance) P-C4' energy: -32.482
flat angles C4'-P-C4' energy: -27.498
flat angles P-C4'-P energy: -15.712
tors. eta vs tors. theta energy: -42.924
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: 6, replica: 6
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -480.182650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.182650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.861346 (E_RNA)
where:
Base-Base interactions energy: -345.188
where: short stacking energy: -127.182
Base-Backbone interact. energy: -0.198
local terms energy: -135.475904
where:
bonds (distance) C4'-P energy: -20.410
bonds (distance) P-C4' energy: -29.552
flat angles C4'-P-C4' energy: -30.344
flat angles P-C4'-P energy: -21.294
tors. eta vs tors. theta energy: -33.875
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: 8
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -514.597548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.597548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.040023 (E_RNA)
where:
Base-Base interactions energy: -365.229
where: short stacking energy: -138.009
Base-Backbone interact. energy: -0.006
local terms energy: -149.805334
where:
bonds (distance) C4'-P energy: -25.795
bonds (distance) P-C4' energy: -30.074
flat angles C4'-P-C4' energy: -27.457
flat angles P-C4'-P energy: -22.395
tors. eta vs tors. theta energy: -44.085
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: 5
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -490.333829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.333829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.615342 (E_RNA)
where:
Base-Base interactions energy: -355.247
where: short stacking energy: -132.551
Base-Backbone interact. energy: -0.011
local terms energy: -135.357270
where:
bonds (distance) C4'-P energy: -28.560
bonds (distance) P-C4' energy: -18.731
flat angles C4'-P-C4' energy: -25.126
flat angles P-C4'-P energy: -19.406
tors. eta vs tors. theta energy: -43.534
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: 42
Temperature: 1.300000
Total energy: -438.841327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.841327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.113905 (E_RNA)
where:
Base-Base interactions energy: -319.135
where: short stacking energy: -112.551
Base-Backbone interact. energy: -0.524
local terms energy: -120.454785
where:
bonds (distance) C4'-P energy: -21.856
bonds (distance) P-C4' energy: -22.548
flat angles C4'-P-C4' energy: -28.370
flat angles P-C4'-P energy: -17.969
tors. eta vs tors. theta energy: -29.712
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: 3
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -394.493647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.493647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.510880 (E_RNA)
where:
Base-Base interactions energy: -283.468
where: short stacking energy: -107.081
Base-Backbone interact. energy: -0.085
local terms energy: -113.006960
where:
bonds (distance) C4'-P energy: -14.915
bonds (distance) P-C4' energy: -21.869
flat angles C4'-P-C4' energy: -27.575
flat angles P-C4'-P energy: -18.247
tors. eta vs tors. theta energy: -30.401
Dist. restrs. and SS energy: 2.017 (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: 7
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -566.414694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.414694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.579271 (E_RNA)
where:
Base-Base interactions energy: -403.295
where: short stacking energy: -162.412
Base-Backbone interact. energy: -0.378
local terms energy: -162.906140
where:
bonds (distance) C4'-P energy: -29.294
bonds (distance) P-C4' energy: -26.823
flat angles C4'-P-C4' energy: -34.268
flat angles P-C4'-P energy: -23.043
tors. eta vs tors. theta energy: -49.478
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -542.816940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.816940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.991524 (E_RNA)
where:
Base-Base interactions energy: -381.031
where: short stacking energy: -141.659
Base-Backbone interact. energy: -0.116
local terms energy: -161.844631
where:
bonds (distance) C4'-P energy: -28.295
bonds (distance) P-C4' energy: -29.412
flat angles C4'-P-C4' energy: -35.005
flat angles P-C4'-P energy: -23.127
tors. eta vs tors. theta energy: -46.006
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: 43
Temperature: 1.000000
Total energy: -547.034610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.034610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.063463 (E_RNA)
where:
Base-Base interactions energy: -388.818
where: short stacking energy: -153.926
Base-Backbone interact. energy: -0.005
local terms energy: -158.240649
where:
bonds (distance) C4'-P energy: -25.507
bonds (distance) P-C4' energy: -23.981
flat angles C4'-P-C4' energy: -35.664
flat angles P-C4'-P energy: -21.919
tors. eta vs tors. theta energy: -51.171
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: 4, replica: 4
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -506.476181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.476181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.753508 (E_RNA)
where:
Base-Base interactions energy: -363.583
where: short stacking energy: -131.831
Base-Backbone interact. energy: -0.799
local terms energy: -142.371399
where:
bonds (distance) C4'-P energy: -22.416
bonds (distance) P-C4' energy: -27.532
flat angles C4'-P-C4' energy: -31.822
flat angles P-C4'-P energy: -21.298
tors. eta vs tors. theta energy: -39.302
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: 9
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -525.857560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.857560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.127871 (E_RNA)
where:
Base-Base interactions energy: -375.849
where: short stacking energy: -143.544
Base-Backbone interact. energy: -0.014
local terms energy: -150.786467
where:
bonds (distance) C4'-P energy: -30.992
bonds (distance) P-C4' energy: -21.714
flat angles C4'-P-C4' energy: -31.012
flat angles P-C4'-P energy: -22.135
tors. eta vs tors. theta energy: -44.934
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -512.230329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.230329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.454071 (E_RNA)
where:
Base-Base interactions energy: -361.217
where: short stacking energy: -137.080
Base-Backbone interact. energy: -0.293
local terms energy: -150.944060
where:
bonds (distance) C4'-P energy: -27.271
bonds (distance) P-C4' energy: -27.085
flat angles C4'-P-C4' energy: -28.372
flat angles P-C4'-P energy: -19.688
tors. eta vs tors. theta energy: -48.528
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -470.929510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.929510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.763717 (E_RNA)
where:
Base-Base interactions energy: -350.816
where: short stacking energy: -132.449
Base-Backbone interact. energy: 0.145
local terms energy: -121.092829
where:
bonds (distance) C4'-P energy: -18.751
bonds (distance) P-C4' energy: -26.186
flat angles C4'-P-C4' energy: -31.299
flat angles P-C4'-P energy: -16.138
tors. eta vs tors. theta energy: -28.719
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: 8, replica: 5
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -509.860106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.860106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.944576 (E_RNA)
where:
Base-Base interactions energy: -368.668
where: short stacking energy: -136.374
Base-Backbone interact. energy: -0.005
local terms energy: -141.788369
where:
bonds (distance) C4'-P energy: -24.342
bonds (distance) P-C4' energy: -21.085
flat angles C4'-P-C4' energy: -30.057
flat angles P-C4'-P energy: -20.867
tors. eta vs tors. theta energy: -45.437
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -429.326069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.326069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.326595 (E_RNA)
where:
Base-Base interactions energy: -326.028
where: short stacking energy: -119.156
Base-Backbone interact. energy: -0.698
local terms energy: -103.601098
where:
bonds (distance) C4'-P energy: -12.436
bonds (distance) P-C4' energy: -21.210
flat angles C4'-P-C4' energy: -23.644
flat angles P-C4'-P energy: -12.851
tors. eta vs tors. theta energy: -33.459
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: 3
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -410.150147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.150147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.113737 (E_RNA)
where:
Base-Base interactions energy: -286.294
where: short stacking energy: -100.553
Base-Backbone interact. energy: 1.407
local terms energy: -127.226806
where:
bonds (distance) C4'-P energy: -25.554
bonds (distance) P-C4' energy: -20.753
flat angles C4'-P-C4' energy: -30.269
flat angles P-C4'-P energy: -19.042
tors. eta vs tors. theta energy: -31.610
Dist. restrs. and SS energy: 1.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -556.502125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.502125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.928166 (E_RNA)
where:
Base-Base interactions energy: -384.229
where: short stacking energy: -146.207
Base-Backbone interact. energy: -0.124
local terms energy: -172.575203
where:
bonds (distance) C4'-P energy: -28.498
bonds (distance) P-C4' energy: -35.741
flat angles C4'-P-C4' energy: -33.764
flat angles P-C4'-P energy: -26.135
tors. eta vs tors. theta energy: -48.437
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -540.224537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.224537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.740975 (E_RNA)
where:
Base-Base interactions energy: -383.952
where: short stacking energy: -147.851
Base-Backbone interact. energy: -0.312
local terms energy: -156.476946
where:
bonds (distance) C4'-P energy: -29.913
bonds (distance) P-C4' energy: -27.616
flat angles C4'-P-C4' energy: -29.913
flat angles P-C4'-P energy: -21.786
tors. eta vs tors. theta energy: -47.249
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: 4
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -507.237709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.237709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.672265 (E_RNA)
where:
Base-Base interactions energy: -360.752
where: short stacking energy: -132.118
Base-Backbone interact. energy: -0.758
local terms energy: -146.162338
where:
bonds (distance) C4'-P energy: -23.405
bonds (distance) P-C4' energy: -33.493
flat angles C4'-P-C4' energy: -31.514
flat angles P-C4'-P energy: -22.107
tors. eta vs tors. theta energy: -35.643
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: 2
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -528.294455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.294455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.773621 (E_RNA)
where:
Base-Base interactions energy: -371.520
where: short stacking energy: -147.422
Base-Backbone interact. energy: -0.351
local terms energy: -156.903058
where:
bonds (distance) C4'-P energy: -24.762
bonds (distance) P-C4' energy: -33.124
flat angles C4'-P-C4' energy: -31.511
flat angles P-C4'-P energy: -23.060
tors. eta vs tors. theta energy: -44.447
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: 5, replica: 8
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -523.875226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.875226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.151572 (E_RNA)
where:
Base-Base interactions energy: -371.211
where: short stacking energy: -138.792
Base-Backbone interact. energy: -0.001
local terms energy: -152.939550
where:
bonds (distance) C4'-P energy: -26.589
bonds (distance) P-C4' energy: -22.824
flat angles C4'-P-C4' energy: -33.356
flat angles P-C4'-P energy: -22.234
tors. eta vs tors. theta energy: -47.937
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: 44
Temperature: 1.150000
Total energy: -497.445532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.445532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.335714 (E_RNA)
where:
Base-Base interactions energy: -359.370
where: short stacking energy: -138.563
Base-Backbone interact. energy: -0.277
local terms energy: -139.210336
where:
bonds (distance) C4'-P energy: -26.213
bonds (distance) P-C4' energy: -21.785
flat angles C4'-P-C4' energy: -25.871
flat angles P-C4'-P energy: -21.289
tors. eta vs tors. theta energy: -44.052
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -498.599878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.599878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.767380 (E_RNA)
where:
Base-Base interactions energy: -368.331
where: short stacking energy: -143.408
Base-Backbone interact. energy: -0.041
local terms energy: -130.395198
where:
bonds (distance) C4'-P energy: -24.301
bonds (distance) P-C4' energy: -21.064
flat angles C4'-P-C4' energy: -25.109
flat angles P-C4'-P energy: -19.051
tors. eta vs tors. theta energy: -40.871
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: 8, replica: 6
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -466.701625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.701625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.326277 (E_RNA)
where:
Base-Base interactions energy: -359.471
where: short stacking energy: -133.447
Base-Backbone interact. energy: -0.444
local terms energy: -108.688442
where:
bonds (distance) C4'-P energy: -18.166
bonds (distance) P-C4' energy: -22.714
flat angles C4'-P-C4' energy: -22.904
flat angles P-C4'-P energy: -11.426
tors. eta vs tors. theta energy: -33.479
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -420.579974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.579974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.692821 (E_RNA)
where:
Base-Base interactions energy: -296.398
where: short stacking energy: -103.364
Base-Backbone interact. energy: 0.391
local terms energy: -125.685447
where:
bonds (distance) C4'-P energy: -23.052
bonds (distance) P-C4' energy: -30.200
flat angles C4'-P-C4' energy: -28.602
flat angles P-C4'-P energy: -14.033
tors. eta vs tors. theta energy: -29.799
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -439.548204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.548204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.711225 (E_RNA)
where:
Base-Base interactions energy: -315.392
where: short stacking energy: -110.367
Base-Backbone interact. energy: 0.049
local terms energy: -125.368702
where:
bonds (distance) C4'-P energy: -26.926
bonds (distance) P-C4' energy: -28.213
flat angles C4'-P-C4' energy: -18.661
flat angles P-C4'-P energy: -19.447
tors. eta vs tors. theta energy: -32.122
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -555.348438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.348438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.428327 (E_RNA)
where:
Base-Base interactions energy: -390.701
where: short stacking energy: -152.805
Base-Backbone interact. energy: -0.229
local terms energy: -164.498257
where:
bonds (distance) C4'-P energy: -25.644
bonds (distance) P-C4' energy: -32.739
flat angles C4'-P-C4' energy: -32.308
flat angles P-C4'-P energy: -23.941
tors. eta vs tors. theta energy: -49.866
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: 2, replica: 1
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -541.429951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.429951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.633036 (E_RNA)
where:
Base-Base interactions energy: -384.734
where: short stacking energy: -147.519
Base-Backbone interact. energy: -0.033
local terms energy: -156.866217
where:
bonds (distance) C4'-P energy: -31.984
bonds (distance) P-C4' energy: -26.915
flat angles C4'-P-C4' energy: -32.153
flat angles P-C4'-P energy: -19.866
tors. eta vs tors. theta energy: -45.948
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: 4
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -497.013772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.013772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.314478 (E_RNA)
where:
Base-Base interactions energy: -350.525
where: short stacking energy: -126.457
Base-Backbone interact. energy: -0.276
local terms energy: -146.777571
where:
bonds (distance) C4'-P energy: -27.052
bonds (distance) P-C4' energy: -25.163
flat angles C4'-P-C4' energy: -33.191
flat angles P-C4'-P energy: -23.725
tors. eta vs tors. theta energy: -37.646
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -528.677509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.677509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.967562 (E_RNA)
where:
Base-Base interactions energy: -380.075
where: short stacking energy: -142.925
Base-Backbone interact. energy: -0.072
local terms energy: -148.820837
where:
bonds (distance) C4'-P energy: -26.807
bonds (distance) P-C4' energy: -29.269
flat angles C4'-P-C4' energy: -29.016
flat angles P-C4'-P energy: -21.720
tors. eta vs tors. theta energy: -42.009
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -513.179981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.179981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.457267 (E_RNA)
where:
Base-Base interactions energy: -362.927
where: short stacking energy: -136.175
Base-Backbone interact. energy: -0.013
local terms energy: -150.517468
where:
bonds (distance) C4'-P energy: -17.131
bonds (distance) P-C4' energy: -30.925
flat angles C4'-P-C4' energy: -29.967
flat angles P-C4'-P energy: -26.229
tors. eta vs tors. theta energy: -46.265
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: 6, replica: 5
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -485.828972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.828972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.834324 (E_RNA)
where:
Base-Base interactions energy: -343.685
where: short stacking energy: -135.335
Base-Backbone interact. energy: -0.113
local terms energy: -143.091815
where:
bonds (distance) C4'-P energy: -25.304
bonds (distance) P-C4' energy: -24.667
flat angles C4'-P-C4' energy: -29.534
flat angles P-C4'-P energy: -20.105
tors. eta vs tors. theta energy: -43.482
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -518.326532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.326532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.459574 (E_RNA)
where:
Base-Base interactions energy: -375.441
where: short stacking energy: -139.573
Base-Backbone interact. energy: 0.249
local terms energy: -143.268148
where:
bonds (distance) C4'-P energy: -26.359
bonds (distance) P-C4' energy: -19.474
flat angles C4'-P-C4' energy: -33.331
flat angles P-C4'-P energy: -22.463
tors. eta vs tors. theta energy: -41.640
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: 8, replica: 6
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -449.437804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.437804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.625030 (E_RNA)
where:
Base-Base interactions energy: -335.164
where: short stacking energy: -118.623
Base-Backbone interact. energy: 0.624
local terms energy: -115.633379
where:
bonds (distance) C4'-P energy: -13.858
bonds (distance) P-C4' energy: -22.018
flat angles C4'-P-C4' energy: -25.640
flat angles P-C4'-P energy: -19.729
tors. eta vs tors. theta energy: -34.388
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -431.099721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.099721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.790335 (E_RNA)
where:
Base-Base interactions energy: -306.435
where: short stacking energy: -116.502
Base-Backbone interact. energy: -0.653
local terms energy: -128.701608
where:
bonds (distance) C4'-P energy: -22.492
bonds (distance) P-C4' energy: -30.221
flat angles C4'-P-C4' energy: -28.029
flat angles P-C4'-P energy: -13.416
tors. eta vs tors. theta energy: -34.543
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: 10, replica: 10
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -434.902335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.902335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.141883 (E_RNA)
where:
Base-Base interactions energy: -321.043
where: short stacking energy: -112.126
Base-Backbone interact. energy: 1.249
local terms energy: -116.348502
where:
bonds (distance) C4'-P energy: -25.188
bonds (distance) P-C4' energy: -20.245
flat angles C4'-P-C4' energy: -25.171
flat angles P-C4'-P energy: -14.173
tors. eta vs tors. theta energy: -31.572
Dist. restrs. and SS energy: 1.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -568.974760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.974760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.408769 (E_RNA)
where:
Base-Base interactions energy: -398.319
where: short stacking energy: -156.984
Base-Backbone interact. energy: -0.019
local terms energy: -171.070718
where:
bonds (distance) C4'-P energy: -27.489
bonds (distance) P-C4' energy: -32.725
flat angles C4'-P-C4' energy: -33.657
flat angles P-C4'-P energy: -27.710
tors. eta vs tors. theta energy: -49.490
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -542.982431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.982431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.047370 (E_RNA)
where:
Base-Base interactions energy: -384.753
where: short stacking energy: -152.372
Base-Backbone interact. energy: -0.033
local terms energy: -158.261266
where:
bonds (distance) C4'-P energy: -21.644
bonds (distance) P-C4' energy: -29.406
flat angles C4'-P-C4' energy: -33.859
flat angles P-C4'-P energy: -27.395
tors. eta vs tors. theta energy: -45.957
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -526.260601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.260601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.709675 (E_RNA)
where:
Base-Base interactions energy: -371.150
where: short stacking energy: -143.625
Base-Backbone interact. energy: 0.303
local terms energy: -155.862325
where:
bonds (distance) C4'-P energy: -33.149
bonds (distance) P-C4' energy: -26.775
flat angles C4'-P-C4' energy: -30.529
flat angles P-C4'-P energy: -21.923
tors. eta vs tors. theta energy: -43.486
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: 4
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -516.178886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.178886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.482955 (E_RNA)
where:
Base-Base interactions energy: -366.619
where: short stacking energy: -138.188
Base-Backbone interact. energy: -0.597
local terms energy: -151.423296
where:
bonds (distance) C4'-P energy: -21.680
bonds (distance) P-C4' energy: -28.158
flat angles C4'-P-C4' energy: -35.284
flat angles P-C4'-P energy: -21.497
tors. eta vs tors. theta energy: -44.805
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -520.792410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.792410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.941337 (E_RNA)
where:
Base-Base interactions energy: -364.533
where: short stacking energy: -140.309
Base-Backbone interact. energy: -0.117
local terms energy: -156.291408
where:
bonds (distance) C4'-P energy: -30.145
bonds (distance) P-C4' energy: -29.789
flat angles C4'-P-C4' energy: -30.432
flat angles P-C4'-P energy: -22.460
tors. eta vs tors. theta energy: -43.466
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: 6, replica: 5
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -502.722526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.722526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.150746 (E_RNA)
where:
Base-Base interactions energy: -364.830
where: short stacking energy: -139.018
Base-Backbone interact. energy: -0.413
local terms energy: -137.907961
where:
bonds (distance) C4'-P energy: -23.443
bonds (distance) P-C4' energy: -18.843
flat angles C4'-P-C4' energy: -30.353
flat angles P-C4'-P energy: -22.376
tors. eta vs tors. theta energy: -42.892
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: 7, replica: 9
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -505.907068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.907068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.287354 (E_RNA)
where:
Base-Base interactions energy: -371.855
where: short stacking energy: -145.888
Base-Backbone interact. energy: -0.005
local terms energy: -134.427601
where:
bonds (distance) C4'-P energy: -19.537
bonds (distance) P-C4' energy: -18.682
flat angles C4'-P-C4' energy: -30.047
flat angles P-C4'-P energy: -20.429
tors. eta vs tors. theta energy: -45.733
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: 8, replica: 6
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -465.321533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.321533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.751541 (E_RNA)
where:
Base-Base interactions energy: -335.459
where: short stacking energy: -118.226
Base-Backbone interact. energy: -0.341
local terms energy: -130.931779
where:
bonds (distance) C4'-P energy: -25.499
bonds (distance) P-C4' energy: -23.544
flat angles C4'-P-C4' energy: -26.822
flat angles P-C4'-P energy: -19.287
tors. eta vs tors. theta energy: -35.779
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -423.984297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.984297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.876779 (E_RNA)
where:
Base-Base interactions energy: -304.848
where: short stacking energy: -111.443
Base-Backbone interact. energy: 2.477
local terms energy: -124.506155
where:
bonds (distance) C4'-P energy: -23.331
bonds (distance) P-C4' energy: -26.170
flat angles C4'-P-C4' energy: -25.920
flat angles P-C4'-P energy: -19.543
tors. eta vs tors. theta energy: -29.543
Dist. restrs. and SS energy: 2.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -435.965106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.965106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.807166 (E_RNA)
where:
Base-Base interactions energy: -301.775
where: short stacking energy: -107.450
Base-Backbone interact. energy: -2.052
local terms energy: -134.979670
where:
bonds (distance) C4'-P energy: -28.412
bonds (distance) P-C4' energy: -28.581
flat angles C4'-P-C4' energy: -26.505
flat angles P-C4'-P energy: -19.743
tors. eta vs tors. theta energy: -31.739
Dist. restrs. and SS energy: 2.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -569.115291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.115291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.144187 (E_RNA)
where:
Base-Base interactions energy: -398.288
where: short stacking energy: -148.881
Base-Backbone interact. energy: -0.007
local terms energy: -170.848826
where:
bonds (distance) C4'-P energy: -30.259
bonds (distance) P-C4' energy: -31.381
flat angles C4'-P-C4' energy: -33.660
flat angles P-C4'-P energy: -25.879
tors. eta vs tors. theta energy: -49.670
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: 2, replica: 1
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -548.693800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.693800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.072031 (E_RNA)
where:
Base-Base interactions energy: -389.961
where: short stacking energy: -150.006
Base-Backbone interact. energy: -0.005
local terms energy: -159.106236
where:
bonds (distance) C4'-P energy: -27.041
bonds (distance) P-C4' energy: -23.324
flat angles C4'-P-C4' energy: -30.672
flat angles P-C4'-P energy: -28.584
tors. eta vs tors. theta energy: -49.485
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: 47
Temperature: 1.000000
Total energy: -526.390705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.390705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.870021 (E_RNA)
where:
Base-Base interactions energy: -376.907
where: short stacking energy: -144.908
Base-Backbone interact. energy: -0.125
local terms energy: -149.838101
where:
bonds (distance) C4'-P energy: -27.671
bonds (distance) P-C4' energy: -29.315
flat angles C4'-P-C4' energy: -27.643
flat angles P-C4'-P energy: -21.177
tors. eta vs tors. theta energy: -44.032
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -514.117690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.117690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.214292 (E_RNA)
where:
Base-Base interactions energy: -363.442
where: short stacking energy: -131.126
Base-Backbone interact. energy: -0.287
local terms energy: -150.485585
where:
bonds (distance) C4'-P energy: -28.729
bonds (distance) P-C4' energy: -29.540
flat angles C4'-P-C4' energy: -28.631
flat angles P-C4'-P energy: -21.094
tors. eta vs tors. theta energy: -42.492
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -501.605391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.605391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.850899 (E_RNA)
where:
Base-Base interactions energy: -360.373
where: short stacking energy: -140.088
Base-Backbone interact. energy: -0.218
local terms energy: -142.259503
where:
bonds (distance) C4'-P energy: -25.481
bonds (distance) P-C4' energy: -21.976
flat angles C4'-P-C4' energy: -27.437
flat angles P-C4'-P energy: -22.172
tors. eta vs tors. theta energy: -45.193
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -501.756220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.756220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.029045 (E_RNA)
where:
Base-Base interactions energy: -359.297
where: short stacking energy: -136.917
Base-Backbone interact. energy: 0.785
local terms energy: -143.516881
where:
bonds (distance) C4'-P energy: -23.183
bonds (distance) P-C4' energy: -27.988
flat angles C4'-P-C4' energy: -32.217
flat angles P-C4'-P energy: -19.383
tors. eta vs tors. theta energy: -40.745
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: 7, replica: 9
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -507.336389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.336389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.709928 (E_RNA)
where:
Base-Base interactions energy: -372.458
where: short stacking energy: -142.148
Base-Backbone interact. energy: -0.005
local terms energy: -135.246792
where:
bonds (distance) C4'-P energy: -21.241
bonds (distance) P-C4' energy: -24.867
flat angles C4'-P-C4' energy: -27.370
flat angles P-C4'-P energy: -17.926
tors. eta vs tors. theta energy: -43.843
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: 6
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -452.783367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.783367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.326401 (E_RNA)
where:
Base-Base interactions energy: -332.863
where: short stacking energy: -120.748
Base-Backbone interact. energy: -0.233
local terms energy: -120.230034
where:
bonds (distance) C4'-P energy: -16.377
bonds (distance) P-C4' energy: -28.303
flat angles C4'-P-C4' energy: -23.194
flat angles P-C4'-P energy: -17.232
tors. eta vs tors. theta energy: -35.123
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -425.039733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.039733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.068312 (E_RNA)
where:
Base-Base interactions energy: -311.985
where: short stacking energy: -109.757
Base-Backbone interact. energy: -0.840
local terms energy: -113.244164
where:
bonds (distance) C4'-P energy: -21.580
bonds (distance) P-C4' energy: -24.949
flat angles C4'-P-C4' energy: -24.043
flat angles P-C4'-P energy: -10.302
tors. eta vs tors. theta energy: -32.370
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: 10, replica: 3
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -414.078924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.078924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.227694 (E_RNA)
where:
Base-Base interactions energy: -297.127
where: short stacking energy: -110.182
Base-Backbone interact. energy: 0.137
local terms energy: -119.237916
where:
bonds (distance) C4'-P energy: -23.134
bonds (distance) P-C4' energy: -26.772
flat angles C4'-P-C4' energy: -27.353
flat angles P-C4'-P energy: -15.129
tors. eta vs tors. theta energy: -26.850
Dist. restrs. and SS energy: 2.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -560.393441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.393441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.430581 (E_RNA)
where:
Base-Base interactions energy: -391.172
where: short stacking energy: -149.516
Base-Backbone interact. energy: -0.053
local terms energy: -169.205247
where:
bonds (distance) C4'-P energy: -32.358
bonds (distance) P-C4' energy: -28.381
flat angles C4'-P-C4' energy: -36.376
flat angles P-C4'-P energy: -26.243
tors. eta vs tors. theta energy: -45.847
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -552.201927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.201927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.562796 (E_RNA)
where:
Base-Base interactions energy: -387.802
where: short stacking energy: -147.409
Base-Backbone interact. energy: 0.004
local terms energy: -164.765250
where:
bonds (distance) C4'-P energy: -26.243
bonds (distance) P-C4' energy: -30.724
flat angles C4'-P-C4' energy: -35.642
flat angles P-C4'-P energy: -21.746
tors. eta vs tors. theta energy: -50.409
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -519.279660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.279660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.569997 (E_RNA)
where:
Base-Base interactions energy: -374.170
where: short stacking energy: -140.716
Base-Backbone interact. energy: -0.167
local terms energy: -145.233738
where:
bonds (distance) C4'-P energy: -24.376
bonds (distance) P-C4' energy: -30.703
flat angles C4'-P-C4' energy: -28.729
flat angles P-C4'-P energy: -20.140
tors. eta vs tors. theta energy: -41.286
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: 4, replica: 2
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -527.752100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.752100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.041195 (E_RNA)
where:
Base-Base interactions energy: -376.484
where: short stacking energy: -142.847
Base-Backbone interact. energy: -0.003
local terms energy: -151.554108
where:
bonds (distance) C4'-P energy: -25.038
bonds (distance) P-C4' energy: -28.326
flat angles C4'-P-C4' energy: -31.348
flat angles P-C4'-P energy: -20.697
tors. eta vs tors. theta energy: -46.145
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: 5
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -520.468758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.468758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.634728 (E_RNA)
where:
Base-Base interactions energy: -374.666
where: short stacking energy: -135.930
Base-Backbone interact. energy: -0.077
local terms energy: -145.891536
where:
bonds (distance) C4'-P energy: -21.527
bonds (distance) P-C4' energy: -30.157
flat angles C4'-P-C4' energy: -30.167
flat angles P-C4'-P energy: -20.818
tors. eta vs tors. theta energy: -43.223
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -517.913664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.913664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.156818 (E_RNA)
where:
Base-Base interactions energy: -365.881
where: short stacking energy: -132.867
Base-Backbone interact. energy: -0.001
local terms energy: -152.274365
where:
bonds (distance) C4'-P energy: -28.076
bonds (distance) P-C4' energy: -23.311
flat angles C4'-P-C4' energy: -30.077
flat angles P-C4'-P energy: -24.332
tors. eta vs tors. theta energy: -46.478
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: 9
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -510.652489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.652489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.813308 (E_RNA)
where:
Base-Base interactions energy: -361.480
where: short stacking energy: -137.515
Base-Backbone interact. energy: -0.282
local terms energy: -149.051232
where:
bonds (distance) C4'-P energy: -27.445
bonds (distance) P-C4' energy: -29.924
flat angles C4'-P-C4' energy: -25.791
flat angles P-C4'-P energy: -18.261
tors. eta vs tors. theta energy: -47.630
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -435.954012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.954012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.228537 (E_RNA)
where:
Base-Base interactions energy: -324.989
where: short stacking energy: -119.737
Base-Backbone interact. energy: 0.659
local terms energy: -113.190079
where:
bonds (distance) C4'-P energy: -22.799
bonds (distance) P-C4' energy: -19.143
flat angles C4'-P-C4' energy: -25.788
flat angles P-C4'-P energy: -12.053
tors. eta vs tors. theta energy: -33.406
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -437.359062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.359062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.098274 (E_RNA)
where:
Base-Base interactions energy: -320.682
where: short stacking energy: -111.238
Base-Backbone interact. energy: 1.658
local terms energy: -119.074307
where:
bonds (distance) C4'-P energy: -22.591
bonds (distance) P-C4' energy: -24.573
flat angles C4'-P-C4' energy: -28.728
flat angles P-C4'-P energy: -11.739
tors. eta vs tors. theta energy: -31.442
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: 10, replica: 3
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -411.200936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.200936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.687111 (E_RNA)
where:
Base-Base interactions energy: -299.963
where: short stacking energy: -108.777
Base-Backbone interact. energy: 0.393
local terms energy: -115.116910
where:
bonds (distance) C4'-P energy: -23.123
bonds (distance) P-C4' energy: -23.451
flat angles C4'-P-C4' energy: -21.650
flat angles P-C4'-P energy: -15.648
tors. eta vs tors. theta energy: -31.246
Dist. restrs. and SS energy: 3.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -556.788229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.788229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.047761 (E_RNA)
where:
Base-Base interactions energy: -394.395
where: short stacking energy: -151.444
Base-Backbone interact. energy: -0.001
local terms energy: -162.651364
where:
bonds (distance) C4'-P energy: -28.859
bonds (distance) P-C4' energy: -29.851
flat angles C4'-P-C4' energy: -33.726
flat angles P-C4'-P energy: -21.576
tors. eta vs tors. theta energy: -48.640
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -560.398149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.398149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.635622 (E_RNA)
where:
Base-Base interactions energy: -396.189
where: short stacking energy: -157.526
Base-Backbone interact. energy: -0.003
local terms energy: -164.442884
where:
bonds (distance) C4'-P energy: -25.332
bonds (distance) P-C4' energy: -30.433
flat angles C4'-P-C4' energy: -34.407
flat angles P-C4'-P energy: -24.190
tors. eta vs tors. theta energy: -50.081
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: 4
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -523.237943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.237943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.491633 (E_RNA)
where:
Base-Base interactions energy: -377.597
where: short stacking energy: -146.039
Base-Backbone interact. energy: -0.227
local terms energy: -145.690608
where:
bonds (distance) C4'-P energy: -24.886
bonds (distance) P-C4' energy: -28.905
flat angles C4'-P-C4' energy: -30.465
flat angles P-C4'-P energy: -16.531
tors. eta vs tors. theta energy: -44.903
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -537.454234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.454234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.617423 (E_RNA)
where:
Base-Base interactions energy: -384.252
where: short stacking energy: -146.595
Base-Backbone interact. energy: -0.016
local terms energy: -153.350230
where:
bonds (distance) C4'-P energy: -25.346
bonds (distance) P-C4' energy: -24.589
flat angles C4'-P-C4' energy: -34.327
flat angles P-C4'-P energy: -22.323
tors. eta vs tors. theta energy: -46.766
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: 5, replica: 2
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -525.173387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.173387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.601337 (E_RNA)
where:
Base-Base interactions energy: -373.743
where: short stacking energy: -140.421
Base-Backbone interact. energy: -0.160
local terms energy: -152.128714
where:
bonds (distance) C4'-P energy: -15.683
bonds (distance) P-C4' energy: -30.216
flat angles C4'-P-C4' energy: -32.019
flat angles P-C4'-P energy: -28.435
tors. eta vs tors. theta energy: -45.776
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -528.696450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.696450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.382820 (E_RNA)
where:
Base-Base interactions energy: -374.499
where: short stacking energy: -147.788
Base-Backbone interact. energy: -0.001
local terms energy: -155.447944
where:
bonds (distance) C4'-P energy: -23.534
bonds (distance) P-C4' energy: -33.566
flat angles C4'-P-C4' energy: -29.602
flat angles P-C4'-P energy: -19.797
tors. eta vs tors. theta energy: -48.949
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -505.314012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.314012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.681206 (E_RNA)
where:
Base-Base interactions energy: -369.035
where: short stacking energy: -135.624
Base-Backbone interact. energy: -0.004
local terms energy: -137.195583
where:
bonds (distance) C4'-P energy: -28.201
bonds (distance) P-C4' energy: -21.025
flat angles C4'-P-C4' energy: -30.100
flat angles P-C4'-P energy: -13.123
tors. eta vs tors. theta energy: -44.746
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -469.215632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.215632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.365418 (E_RNA)
where:
Base-Base interactions energy: -332.505
where: short stacking energy: -123.095
Base-Backbone interact. energy: -0.805
local terms energy: -137.054895
where:
bonds (distance) C4'-P energy: -23.797
bonds (distance) P-C4' energy: -26.100
flat angles C4'-P-C4' energy: -29.621
flat angles P-C4'-P energy: -20.288
tors. eta vs tors. theta energy: -37.249
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: 9, replica: 10
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -424.387769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.387769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.714698 (E_RNA)
where:
Base-Base interactions energy: -302.352
where: short stacking energy: -106.377
Base-Backbone interact. energy: 2.394
local terms energy: -127.756473
where:
bonds (distance) C4'-P energy: -20.577
bonds (distance) P-C4' energy: -28.417
flat angles C4'-P-C4' energy: -31.890
flat angles P-C4'-P energy: -16.747
tors. eta vs tors. theta energy: -30.125
Dist. restrs. and SS energy: 3.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -414.875424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.875424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.139877 (E_RNA)
where:
Base-Base interactions energy: -292.374
where: short stacking energy: -109.039
Base-Backbone interact. energy: 4.754
local terms energy: -129.519997
where:
bonds (distance) C4'-P energy: -25.148
bonds (distance) P-C4' energy: -27.139
flat angles C4'-P-C4' energy: -24.546
flat angles P-C4'-P energy: -19.300
tors. eta vs tors. theta energy: -33.388
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: 7
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -561.261832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.261832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.412496 (E_RNA)
where:
Base-Base interactions energy: -387.758
where: short stacking energy: -151.531
Base-Backbone interact. energy: -0.002
local terms energy: -173.652370
where:
bonds (distance) C4'-P energy: -32.916
bonds (distance) P-C4' energy: -29.822
flat angles C4'-P-C4' energy: -34.259
flat angles P-C4'-P energy: -26.273
tors. eta vs tors. theta energy: -50.382
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: 1
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -552.515497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.515497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.695590 (E_RNA)
where:
Base-Base interactions energy: -383.803
where: short stacking energy: -150.881
Base-Backbone interact. energy: -0.281
local terms energy: -168.611635
where:
bonds (distance) C4'-P energy: -26.920
bonds (distance) P-C4' energy: -31.901
flat angles C4'-P-C4' energy: -33.698
flat angles P-C4'-P energy: -27.181
tors. eta vs tors. theta energy: -48.911
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: 3, replica: 5
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -548.874867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.874867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.954406 (E_RNA)
where:
Base-Base interactions energy: -385.261
where: short stacking energy: -147.094
Base-Backbone interact. energy: -0.044
local terms energy: -163.649799
where:
bonds (distance) C4'-P energy: -26.718
bonds (distance) P-C4' energy: -33.158
flat angles C4'-P-C4' energy: -33.004
flat angles P-C4'-P energy: -21.374
tors. eta vs tors. theta energy: -49.396
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: 4, replica: 4
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -503.663719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.663719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.006445 (E_RNA)
where:
Base-Base interactions energy: -352.269
where: short stacking energy: -138.030
Base-Backbone interact. energy: -0.343
local terms energy: -151.428171
where:
bonds (distance) C4'-P energy: -26.464
bonds (distance) P-C4' energy: -32.974
flat angles C4'-P-C4' energy: -30.177
flat angles P-C4'-P energy: -17.908
tors. eta vs tors. theta energy: -43.906
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -533.127831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.127831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.546624 (E_RNA)
where:
Base-Base interactions energy: -380.763
where: short stacking energy: -146.372
Base-Backbone interact. energy: -0.043
local terms energy: -152.741163
where:
bonds (distance) C4'-P energy: -29.029
bonds (distance) P-C4' energy: -25.035
flat angles C4'-P-C4' energy: -27.997
flat angles P-C4'-P energy: -22.405
tors. eta vs tors. theta energy: -48.275
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -509.652400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.652400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.197070 (E_RNA)
where:
Base-Base interactions energy: -365.115
where: short stacking energy: -136.676
Base-Backbone interact. energy: -0.005
local terms energy: -145.077552
where:
bonds (distance) C4'-P energy: -20.567
bonds (distance) P-C4' energy: -28.209
flat angles C4'-P-C4' energy: -29.506
flat angles P-C4'-P energy: -20.165
tors. eta vs tors. theta energy: -46.631
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: 7, replica: 9
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -496.229894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.229894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.632588 (E_RNA)
where:
Base-Base interactions energy: -354.286
where: short stacking energy: -134.171
Base-Backbone interact. energy: -0.664
local terms energy: -141.769099
where:
bonds (distance) C4'-P energy: -19.464
bonds (distance) P-C4' energy: -29.775
flat angles C4'-P-C4' energy: -27.568
flat angles P-C4'-P energy: -21.617
tors. eta vs tors. theta energy: -43.345
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -453.977608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.977608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.138447 (E_RNA)
where:
Base-Base interactions energy: -331.742
where: short stacking energy: -125.368
Base-Backbone interact. energy: -0.063
local terms energy: -126.346450
where:
bonds (distance) C4'-P energy: -20.278
bonds (distance) P-C4' energy: -31.442
flat angles C4'-P-C4' energy: -21.358
flat angles P-C4'-P energy: -19.947
tors. eta vs tors. theta energy: -33.322
Dist. restrs. and SS energy: 2.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.013 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -419.685267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.685267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.748462 (E_RNA)
where:
Base-Base interactions energy: -298.185
where: short stacking energy: -118.200
Base-Backbone interact. energy: -0.734
local terms energy: -123.829759
where:
bonds (distance) C4'-P energy: -24.785
bonds (distance) P-C4' energy: -21.601
flat angles C4'-P-C4' energy: -24.378
flat angles P-C4'-P energy: -17.827
tors. eta vs tors. theta energy: -35.238
Dist. restrs. and SS energy: 3.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -413.037980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.037980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.874114 (E_RNA)
where:
Base-Base interactions energy: -323.213
where: short stacking energy: -119.714
Base-Backbone interact. energy: -0.415
local terms energy: -94.245996
where:
bonds (distance) C4'-P energy: -19.470
bonds (distance) P-C4' energy: -18.993
flat angles C4'-P-C4' energy: -12.918
flat angles P-C4'-P energy: -14.467
tors. eta vs tors. theta energy: -28.398
Dist. restrs. and SS energy: 4.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -559.182015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.182015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.244501 (E_RNA)
where:
Base-Base interactions energy: -387.896
where: short stacking energy: -147.368
Base-Backbone interact. energy: -0.038
local terms energy: -171.318008
where:
bonds (distance) C4'-P energy: -30.456
bonds (distance) P-C4' energy: -33.112
flat angles C4'-P-C4' energy: -33.190
flat angles P-C4'-P energy: -27.146
tors. eta vs tors. theta energy: -47.413
Dist. restrs. and SS energy: 0.062 (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: 5
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -538.289818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.289818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.371395 (E_RNA)
where:
Base-Base interactions energy: -384.764
where: short stacking energy: -149.220
Base-Backbone interact. energy: -0.042
local terms energy: -153.565417
where:
bonds (distance) C4'-P energy: -27.133
bonds (distance) P-C4' energy: -28.057
flat angles C4'-P-C4' energy: -33.151
flat angles P-C4'-P energy: -20.956
tors. eta vs tors. theta energy: -44.268
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -543.904250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.904250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.951491 (E_RNA)
where:
Base-Base interactions energy: -387.170
where: short stacking energy: -146.737
Base-Backbone interact. energy: -0.251
local terms energy: -156.530887
where:
bonds (distance) C4'-P energy: -26.983
bonds (distance) P-C4' energy: -28.979
flat angles C4'-P-C4' energy: -30.330
flat angles P-C4'-P energy: -21.733
tors. eta vs tors. theta energy: -48.505
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -552.024201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.024201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.142615 (E_RNA)
where:
Base-Base interactions energy: -398.691
where: short stacking energy: -152.986
Base-Backbone interact. energy: -0.002
local terms energy: -153.449376
where:
bonds (distance) C4'-P energy: -25.134
bonds (distance) P-C4' energy: -26.063
flat angles C4'-P-C4' energy: -31.914
flat angles P-C4'-P energy: -22.841
tors. eta vs tors. theta energy: -47.496
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: 5, replica: 4
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -509.286186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.286186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.981947 (E_RNA)
where:
Base-Base interactions energy: -372.670
where: short stacking energy: -144.614
Base-Backbone interact. energy: -0.316
local terms energy: -136.995899
where:
bonds (distance) C4'-P energy: -26.605
bonds (distance) P-C4' energy: -23.543
flat angles C4'-P-C4' energy: -19.786
flat angles P-C4'-P energy: -22.343
tors. eta vs tors. theta energy: -44.719
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: 9
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -527.378277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.378277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.096470 (E_RNA)
where:
Base-Base interactions energy: -373.085
where: short stacking energy: -139.534
Base-Backbone interact. energy: -0.794
local terms energy: -155.257224
where:
bonds (distance) C4'-P energy: -31.135
bonds (distance) P-C4' energy: -26.299
flat angles C4'-P-C4' energy: -33.223
flat angles P-C4'-P energy: -20.486
tors. eta vs tors. theta energy: -44.114
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -501.321040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.321040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.501413 (E_RNA)
where:
Base-Base interactions energy: -365.938
where: short stacking energy: -138.137
Base-Backbone interact. energy: -0.010
local terms energy: -135.553977
where:
bonds (distance) C4'-P energy: -22.339
bonds (distance) P-C4' energy: -19.992
flat angles C4'-P-C4' energy: -31.654
flat angles P-C4'-P energy: -18.342
tors. eta vs tors. theta energy: -43.227
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: 8, replica: 3
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -435.119833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.119833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.309769 (E_RNA)
where:
Base-Base interactions energy: -304.688
where: short stacking energy: -119.872
Base-Backbone interact. energy: -1.338
local terms energy: -132.283958
where:
bonds (distance) C4'-P energy: -25.503
bonds (distance) P-C4' energy: -27.038
flat angles C4'-P-C4' energy: -27.551
flat angles P-C4'-P energy: -15.989
tors. eta vs tors. theta energy: -36.203
Dist. restrs. and SS energy: 3.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -426.522163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.522163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.950785 (E_RNA)
where:
Base-Base interactions energy: -313.514
where: short stacking energy: -114.151
Base-Backbone interact. energy: -0.762
local terms energy: -115.674600
where:
bonds (distance) C4'-P energy: -20.341
bonds (distance) P-C4' energy: -24.139
flat angles C4'-P-C4' energy: -24.893
flat angles P-C4'-P energy: -13.709
tors. eta vs tors. theta energy: -32.593
Dist. restrs. and SS energy: 3.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -410.659189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.659189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.736285 (E_RNA)
where:
Base-Base interactions energy: -286.040
where: short stacking energy: -113.941
Base-Backbone interact. energy: -0.969
local terms energy: -128.727431
where:
bonds (distance) C4'-P energy: -26.272
bonds (distance) P-C4' energy: -18.983
flat angles C4'-P-C4' energy: -31.107
flat angles P-C4'-P energy: -19.866
tors. eta vs tors. theta energy: -32.499
Dist. restrs. and SS energy: 5.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -552.524598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.524598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.781382 (E_RNA)
where:
Base-Base interactions energy: -389.950
where: short stacking energy: -148.826
Base-Backbone interact. energy: -0.002
local terms energy: -162.829220
where:
bonds (distance) C4'-P energy: -27.883
bonds (distance) P-C4' energy: -31.903
flat angles C4'-P-C4' energy: -32.643
flat angles P-C4'-P energy: -23.103
tors. eta vs tors. theta energy: -47.297
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: 7
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -563.926731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.926731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.984587 (E_RNA)
where:
Base-Base interactions energy: -399.661
where: short stacking energy: -158.111
Base-Backbone interact. energy: -0.000
local terms energy: -164.379069
where:
bonds (distance) C4'-P energy: -28.057
bonds (distance) P-C4' energy: -28.919
flat angles C4'-P-C4' energy: -31.980
flat angles P-C4'-P energy: -25.491
tors. eta vs tors. theta energy: -49.932
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -536.186276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.186276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.355186 (E_RNA)
where:
Base-Base interactions energy: -386.432
where: short stacking energy: -142.479
Base-Backbone interact. energy: -0.006
local terms energy: -149.917188
where:
bonds (distance) C4'-P energy: -19.387
bonds (distance) P-C4' energy: -26.991
flat angles C4'-P-C4' energy: -30.887
flat angles P-C4'-P energy: -27.106
tors. eta vs tors. theta energy: -45.546
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: 1
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -538.397383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.397383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.867241 (E_RNA)
where:
Base-Base interactions energy: -380.479
where: short stacking energy: -148.233
Base-Backbone interact. energy: -0.004
local terms energy: -158.384700
where:
bonds (distance) C4'-P energy: -31.595
bonds (distance) P-C4' energy: -28.425
flat angles C4'-P-C4' energy: -33.603
flat angles P-C4'-P energy: -19.700
tors. eta vs tors. theta energy: -45.062
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: 9
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -501.786092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.786092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.101182 (E_RNA)
where:
Base-Base interactions energy: -364.902
where: short stacking energy: -135.521
Base-Backbone interact. energy: -0.250
local terms energy: -136.949904
where:
bonds (distance) C4'-P energy: -25.170
bonds (distance) P-C4' energy: -28.543
flat angles C4'-P-C4' energy: -23.377
flat angles P-C4'-P energy: -20.347
tors. eta vs tors. theta energy: -39.514
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: 4
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -489.086225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.086225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.205766 (E_RNA)
where:
Base-Base interactions energy: -359.025
where: short stacking energy: -128.407
Base-Backbone interact. energy: 0.588
local terms energy: -130.768841
where:
bonds (distance) C4'-P energy: -19.905
bonds (distance) P-C4' energy: -23.837
flat angles C4'-P-C4' energy: -26.945
flat angles P-C4'-P energy: -19.728
tors. eta vs tors. theta energy: -40.354
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: 7, replica: 2
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -507.080042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.080042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.494664 (E_RNA)
where:
Base-Base interactions energy: -370.632
where: short stacking energy: -145.528
Base-Backbone interact. energy: -0.243
local terms energy: -136.620164
where:
bonds (distance) C4'-P energy: -20.521
bonds (distance) P-C4' energy: -20.422
flat angles C4'-P-C4' energy: -31.402
flat angles P-C4'-P energy: -21.201
tors. eta vs tors. theta energy: -43.073
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -435.425805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.425805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.676890 (E_RNA)
where:
Base-Base interactions energy: -315.762
where: short stacking energy: -119.415
Base-Backbone interact. energy: -0.683
local terms energy: -122.350980
where:
bonds (distance) C4'-P energy: -22.530
bonds (distance) P-C4' energy: -26.831
flat angles C4'-P-C4' energy: -21.346
flat angles P-C4'-P energy: -15.673
tors. eta vs tors. theta energy: -35.971
Dist. restrs. and SS energy: 3.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -421.110793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.110793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.152924 (E_RNA)
where:
Base-Base interactions energy: -310.562
where: short stacking energy: -109.101
Base-Backbone interact. energy: 4.050
local terms energy: -115.640674
where:
bonds (distance) C4'-P energy: -24.655
bonds (distance) P-C4' energy: -25.795
flat angles C4'-P-C4' energy: -19.023
flat angles P-C4'-P energy: -15.928
tors. eta vs tors. theta energy: -30.240
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: 10, replica: 6
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -419.904663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.904663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.803163 (E_RNA)
where:
Base-Base interactions energy: -303.195
where: short stacking energy: -104.618
Base-Backbone interact. energy: -0.293
local terms energy: -118.315215
where:
bonds (distance) C4'-P energy: -26.392
bonds (distance) P-C4' energy: -24.169
flat angles C4'-P-C4' energy: -25.723
flat angles P-C4'-P energy: -11.963
tors. eta vs tors. theta energy: -30.068
Dist. restrs. and SS energy: 1.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -553.811230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.811230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.946765 (E_RNA)
where:
Base-Base interactions energy: -395.601
where: short stacking energy: -148.928
Base-Backbone interact. energy: -0.038
local terms energy: -158.307018
where:
bonds (distance) C4'-P energy: -26.693
bonds (distance) P-C4' energy: -25.483
flat angles C4'-P-C4' energy: -34.362
flat angles P-C4'-P energy: -26.063
tors. eta vs tors. theta energy: -45.706
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: 7
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -554.984025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.984025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.464612 (E_RNA)
where:
Base-Base interactions energy: -386.922
where: short stacking energy: -153.129
Base-Backbone interact. energy: -0.002
local terms energy: -168.540427
where:
bonds (distance) C4'-P energy: -30.607
bonds (distance) P-C4' energy: -31.052
flat angles C4'-P-C4' energy: -34.135
flat angles P-C4'-P energy: -21.381
tors. eta vs tors. theta energy: -51.365
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: 3, replica: 8
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -538.650099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.650099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.755547 (E_RNA)
where:
Base-Base interactions energy: -387.126
where: short stacking energy: -148.299
Base-Backbone interact. energy: -0.003
local terms energy: -151.627026
where:
bonds (distance) C4'-P energy: -23.842
bonds (distance) P-C4' energy: -29.974
flat angles C4'-P-C4' energy: -29.017
flat angles P-C4'-P energy: -22.464
tors. eta vs tors. theta energy: -46.330
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -524.424610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.424610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.009928 (E_RNA)
where:
Base-Base interactions energy: -381.600
where: short stacking energy: -145.665
Base-Backbone interact. energy: 0.733
local terms energy: -144.143298
where:
bonds (distance) C4'-P energy: -24.389
bonds (distance) P-C4' energy: -24.984
flat angles C4'-P-C4' energy: -26.390
flat angles P-C4'-P energy: -27.672
tors. eta vs tors. theta energy: -40.709
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -521.608160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.608160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.688857 (E_RNA)
where:
Base-Base interactions energy: -384.123
where: short stacking energy: -142.789
Base-Backbone interact. energy: -0.023
local terms energy: -139.621855
where:
bonds (distance) C4'-P energy: -25.465
bonds (distance) P-C4' energy: -27.500
flat angles C4'-P-C4' energy: -29.169
flat angles P-C4'-P energy: -12.887
tors. eta vs tors. theta energy: -44.600
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.079 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -510.045327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.045327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.183124 (E_RNA)
where:
Base-Base interactions energy: -360.524
where: short stacking energy: -136.422
Base-Backbone interact. energy: -0.114
local terms energy: -149.545769
where:
bonds (distance) C4'-P energy: -23.324
bonds (distance) P-C4' energy: -28.807
flat angles C4'-P-C4' energy: -32.614
flat angles P-C4'-P energy: -19.570
tors. eta vs tors. theta energy: -45.231
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: 7, replica: 4
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -500.984435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.984435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.463011 (E_RNA)
where:
Base-Base interactions energy: -366.813
where: short stacking energy: -137.666
Base-Backbone interact. energy: -0.311
local terms energy: -134.534740
where:
bonds (distance) C4'-P energy: -17.087
bonds (distance) P-C4' energy: -21.845
flat angles C4'-P-C4' energy: -30.694
flat angles P-C4'-P energy: -20.613
tors. eta vs tors. theta energy: -44.295
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -449.115331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.115331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.229228 (E_RNA)
where:
Base-Base interactions energy: -328.536
where: short stacking energy: -124.151
Base-Backbone interact. energy: -1.119
local terms energy: -120.574533
where:
bonds (distance) C4'-P energy: -23.128
bonds (distance) P-C4' energy: -18.682
flat angles C4'-P-C4' energy: -30.889
flat angles P-C4'-P energy: -14.496
tors. eta vs tors. theta energy: -33.380
Dist. restrs. and SS energy: 1.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -428.317419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.317419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.492182 (E_RNA)
where:
Base-Base interactions energy: -324.376
where: short stacking energy: -118.859
Base-Backbone interact. energy: 3.263
local terms energy: -108.379290
where:
bonds (distance) C4'-P energy: -22.669
bonds (distance) P-C4' energy: -18.247
flat angles C4'-P-C4' energy: -23.273
flat angles P-C4'-P energy: -11.631
tors. eta vs tors. theta energy: -32.558
Dist. restrs. and SS energy: 1.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -407.684888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.684888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.282342 (E_RNA)
where:
Base-Base interactions energy: -284.957
where: short stacking energy: -116.573
Base-Backbone interact. energy: -0.203
local terms energy: -127.122223
where:
bonds (distance) C4'-P energy: -29.870
bonds (distance) P-C4' energy: -29.847
flat angles C4'-P-C4' energy: -24.928
flat angles P-C4'-P energy: -10.240
tors. eta vs tors. theta energy: -32.238
Dist. restrs. and SS energy: 4.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -559.895163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.895163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.115805 (E_RNA)
where:
Base-Base interactions energy: -397.289
where: short stacking energy: -153.499
Base-Backbone interact. energy: -0.002
local terms energy: -162.824077
where:
bonds (distance) C4'-P energy: -32.738
bonds (distance) P-C4' energy: -25.663
flat angles C4'-P-C4' energy: -35.912
flat angles P-C4'-P energy: -21.970
tors. eta vs tors. theta energy: -46.541
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: 5
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -543.487579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.487579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.575489 (E_RNA)
where:
Base-Base interactions energy: -389.228
where: short stacking energy: -149.386
Base-Backbone interact. energy: -0.002
local terms energy: -154.346014
where:
bonds (distance) C4'-P energy: -26.525
bonds (distance) P-C4' energy: -26.817
flat angles C4'-P-C4' energy: -31.810
flat angles P-C4'-P energy: -24.328
tors. eta vs tors. theta energy: -44.866
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: 3, replica: 9
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -539.782347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.782347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.218793 (E_RNA)
where:
Base-Base interactions energy: -385.496
where: short stacking energy: -146.167
Base-Backbone interact. energy: 1.335
local terms energy: -156.057841
where:
bonds (distance) C4'-P energy: -23.251
bonds (distance) P-C4' energy: -32.301
flat angles C4'-P-C4' energy: -32.826
flat angles P-C4'-P energy: -26.313
tors. eta vs tors. theta energy: -41.368
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: 8
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -533.251599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.251599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.450325 (E_RNA)
where:
Base-Base interactions energy: -382.177
where: short stacking energy: -142.620
Base-Backbone interact. energy: -0.006
local terms energy: -151.267310
where:
bonds (distance) C4'-P energy: -26.230
bonds (distance) P-C4' energy: -20.299
flat angles C4'-P-C4' energy: -33.724
flat angles P-C4'-P energy: -24.555
tors. eta vs tors. theta energy: -46.460
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -511.545503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.545503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.110982 (E_RNA)
where:
Base-Base interactions energy: -360.663
where: short stacking energy: -140.633
Base-Backbone interact. energy: -0.007
local terms energy: -151.441484
where:
bonds (distance) C4'-P energy: -23.974
bonds (distance) P-C4' energy: -29.284
flat angles C4'-P-C4' energy: -29.953
flat angles P-C4'-P energy: -23.775
tors. eta vs tors. theta energy: -44.455
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: 1
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -516.125534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.125534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.296657 (E_RNA)
where:
Base-Base interactions energy: -371.822
where: short stacking energy: -136.700
Base-Backbone interact. energy: -0.049
local terms energy: -144.426080
where:
bonds (distance) C4'-P energy: -26.636
bonds (distance) P-C4' energy: -25.660
flat angles C4'-P-C4' energy: -28.114
flat angles P-C4'-P energy: -18.149
tors. eta vs tors. theta energy: -45.868
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: 7, replica: 4
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -487.903685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.903685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.829428 (E_RNA)
where:
Base-Base interactions energy: -347.824
where: short stacking energy: -125.893
Base-Backbone interact. energy: -0.084
local terms energy: -140.939427
where:
bonds (distance) C4'-P energy: -19.154
bonds (distance) P-C4' energy: -26.986
flat angles C4'-P-C4' energy: -30.309
flat angles P-C4'-P energy: -24.181
tors. eta vs tors. theta energy: -40.310
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -448.349386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.349386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.842356 (E_RNA)
where:
Base-Base interactions energy: -318.202
where: short stacking energy: -124.524
Base-Backbone interact. energy: 0.260
local terms energy: -132.900409
where:
bonds (distance) C4'-P energy: -15.868
bonds (distance) P-C4' energy: -32.818
flat angles C4'-P-C4' energy: -29.116
flat angles P-C4'-P energy: -20.704
tors. eta vs tors. theta energy: -34.395
Dist. restrs. and SS energy: 2.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -415.931464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.931464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.853793 (E_RNA)
where:
Base-Base interactions energy: -290.290
where: short stacking energy: -118.707
Base-Backbone interact. energy: -0.508
local terms energy: -129.055840
where:
bonds (distance) C4'-P energy: -25.585
bonds (distance) P-C4' energy: -26.285
flat angles C4'-P-C4' energy: -27.661
flat angles P-C4'-P energy: -17.002
tors. eta vs tors. theta energy: -32.522
Dist. restrs. and SS energy: 3.922 (S_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: 54
Temperature: 1.350000
Total energy: -408.721188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.721188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.904516 (E_RNA)
where:
Base-Base interactions energy: -295.980
where: short stacking energy: -102.221
Base-Backbone interact. energy: 2.895
local terms energy: -116.819457
where:
bonds (distance) C4'-P energy: -18.767
bonds (distance) P-C4' energy: -32.742
flat angles C4'-P-C4' energy: -23.713
flat angles P-C4'-P energy: -11.145
tors. eta vs tors. theta energy: -30.452
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -557.288919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.288919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.607150 (E_RNA)
where:
Base-Base interactions energy: -396.647
where: short stacking energy: -152.620
Base-Backbone interact. energy: -0.001
local terms energy: -160.958966
where:
bonds (distance) C4'-P energy: -30.566
bonds (distance) P-C4' energy: -24.465
flat angles C4'-P-C4' energy: -30.923
flat angles P-C4'-P energy: -24.944
tors. eta vs tors. theta energy: -50.061
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -539.347253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.347253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.501277 (E_RNA)
where:
Base-Base interactions energy: -387.021
where: short stacking energy: -146.784
Base-Backbone interact. energy: -0.050
local terms energy: -152.429369
where:
bonds (distance) C4'-P energy: -25.601
bonds (distance) P-C4' energy: -25.320
flat angles C4'-P-C4' energy: -30.286
flat angles P-C4'-P energy: -22.686
tors. eta vs tors. theta energy: -48.537
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: 3, replica: 5
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -540.945097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.945097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.261685 (E_RNA)
where:
Base-Base interactions energy: -388.370
where: short stacking energy: -153.589
Base-Backbone interact. energy: -0.009
local terms energy: -152.883139
where:
bonds (distance) C4'-P energy: -26.345
bonds (distance) P-C4' energy: -27.561
flat angles C4'-P-C4' energy: -28.724
flat angles P-C4'-P energy: -22.240
tors. eta vs tors. theta energy: -48.013
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: 2
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -522.889494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.889494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.016096 (E_RNA)
where:
Base-Base interactions energy: -379.016
where: short stacking energy: -141.055
Base-Backbone interact. energy: -0.592
local terms energy: -143.407857
where:
bonds (distance) C4'-P energy: -23.928
bonds (distance) P-C4' energy: -25.918
flat angles C4'-P-C4' energy: -26.796
flat angles P-C4'-P energy: -21.673
tors. eta vs tors. theta energy: -45.092
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: 8
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -516.561537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.561537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.184072 (E_RNA)
where:
Base-Base interactions energy: -363.887
where: short stacking energy: -135.244
Base-Backbone interact. energy: -0.157
local terms energy: -153.140093
where:
bonds (distance) C4'-P energy: -26.004
bonds (distance) P-C4' energy: -29.550
flat angles C4'-P-C4' energy: -33.346
flat angles P-C4'-P energy: -19.511
tors. eta vs tors. theta energy: -44.729
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: 6, replica: 1
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -515.577899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.577899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.635675 (E_RNA)
where:
Base-Base interactions energy: -360.429
where: short stacking energy: -140.915
Base-Backbone interact. energy: -0.418
local terms energy: -154.789133
where:
bonds (distance) C4'-P energy: -28.698
bonds (distance) P-C4' energy: -28.395
flat angles C4'-P-C4' energy: -28.657
flat angles P-C4'-P energy: -22.730
tors. eta vs tors. theta energy: -46.309
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -483.491431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.491431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.661811 (E_RNA)
where:
Base-Base interactions energy: -352.175
where: short stacking energy: -130.663
Base-Backbone interact. energy: -0.160
local terms energy: -131.327033
where:
bonds (distance) C4'-P energy: -16.952
bonds (distance) P-C4' energy: -23.583
flat angles C4'-P-C4' energy: -27.178
flat angles P-C4'-P energy: -21.473
tors. eta vs tors. theta energy: -42.141
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: 8, replica: 3
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -441.477041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.477041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.167159 (E_RNA)
where:
Base-Base interactions energy: -323.513
where: short stacking energy: -117.898
Base-Backbone interact. energy: 2.722
local terms energy: -122.376618
where:
bonds (distance) C4'-P energy: -23.127
bonds (distance) P-C4' energy: -24.318
flat angles C4'-P-C4' energy: -26.682
flat angles P-C4'-P energy: -18.083
tors. eta vs tors. theta energy: -30.167
Dist. restrs. and SS energy: 1.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -429.031842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.031842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.087128 (E_RNA)
where:
Base-Base interactions energy: -315.952
where: short stacking energy: -120.307
Base-Backbone interact. energy: 2.419
local terms energy: -116.554764
where:
bonds (distance) C4'-P energy: -13.142
bonds (distance) P-C4' energy: -18.708
flat angles C4'-P-C4' energy: -26.318
flat angles P-C4'-P energy: -21.622
tors. eta vs tors. theta energy: -36.764
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: 10, replica: 6
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -413.532854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.532854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.140598 (E_RNA)
where:
Base-Base interactions energy: -296.164
where: short stacking energy: -101.141
Base-Backbone interact. energy: 0.534
local terms energy: -119.509836
where:
bonds (distance) C4'-P energy: -23.614
bonds (distance) P-C4' energy: -20.188
flat angles C4'-P-C4' energy: -23.408
flat angles P-C4'-P energy: -18.260
tors. eta vs tors. theta energy: -34.040
Dist. restrs. and SS energy: 1.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -557.045181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.045181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.221356 (E_RNA)
where:
Base-Base interactions energy: -394.652
where: short stacking energy: -156.667
Base-Backbone interact. energy: -0.002
local terms energy: -162.567124
where:
bonds (distance) C4'-P energy: -25.370
bonds (distance) P-C4' energy: -31.839
flat angles C4'-P-C4' energy: -34.976
flat angles P-C4'-P energy: -22.717
tors. eta vs tors. theta energy: -47.665
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -543.528095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.528095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.677685 (E_RNA)
where:
Base-Base interactions energy: -382.394
where: short stacking energy: -136.437
Base-Backbone interact. energy: -0.049
local terms energy: -161.233844
where:
bonds (distance) C4'-P energy: -23.981
bonds (distance) P-C4' energy: -32.672
flat angles C4'-P-C4' energy: -35.600
flat angles P-C4'-P energy: -22.649
tors. eta vs tors. theta energy: -46.332
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: 3, replica: 2
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -539.538590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.538590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.842264 (E_RNA)
where:
Base-Base interactions energy: -394.117
where: short stacking energy: -153.447
Base-Backbone interact. energy: -0.329
local terms energy: -145.396669
where:
bonds (distance) C4'-P energy: -26.244
bonds (distance) P-C4' energy: -26.082
flat angles C4'-P-C4' energy: -29.359
flat angles P-C4'-P energy: -16.847
tors. eta vs tors. theta energy: -46.864
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -521.109231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.109231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.272667 (E_RNA)
where:
Base-Base interactions energy: -370.990
where: short stacking energy: -140.952
Base-Backbone interact. energy: -0.094
local terms energy: -150.188413
where:
bonds (distance) C4'-P energy: -29.912
bonds (distance) P-C4' energy: -29.845
flat angles C4'-P-C4' energy: -31.757
flat angles P-C4'-P energy: -15.815
tors. eta vs tors. theta energy: -42.860
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: 5, replica: 1
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -532.201280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.201280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.375329 (E_RNA)
where:
Base-Base interactions energy: -381.239
where: short stacking energy: -145.599
Base-Backbone interact. energy: -0.001
local terms energy: -151.135558
where:
bonds (distance) C4'-P energy: -26.983
bonds (distance) P-C4' energy: -26.416
flat angles C4'-P-C4' energy: -30.283
flat angles P-C4'-P energy: -22.083
tors. eta vs tors. theta energy: -45.370
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: 6, replica: 8
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -513.350518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.350518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.827715 (E_RNA)
where:
Base-Base interactions energy: -373.079
where: short stacking energy: -149.710
Base-Backbone interact. energy: -0.011
local terms energy: -141.233606
where:
bonds (distance) C4'-P energy: -24.964
bonds (distance) P-C4' energy: -20.331
flat angles C4'-P-C4' energy: -29.750
flat angles P-C4'-P energy: -18.114
tors. eta vs tors. theta energy: -48.075
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -450.967072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.967072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.042432 (E_RNA)
where:
Base-Base interactions energy: -331.013
where: short stacking energy: -116.475
Base-Backbone interact. energy: 2.617
local terms energy: -125.422065
where:
bonds (distance) C4'-P energy: -19.270
bonds (distance) P-C4' energy: -20.982
flat angles C4'-P-C4' energy: -29.332
flat angles P-C4'-P energy: -21.055
tors. eta vs tors. theta energy: -34.782
Dist. restrs. and SS energy: 2.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -486.193140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.193140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.825162 (E_RNA)
where:
Base-Base interactions energy: -349.707
where: short stacking energy: -135.391
Base-Backbone interact. energy: -0.220
local terms energy: -136.897610
where:
bonds (distance) C4'-P energy: -23.417
bonds (distance) P-C4' energy: -27.708
flat angles C4'-P-C4' energy: -20.695
flat angles P-C4'-P energy: -20.339
tors. eta vs tors. theta energy: -44.739
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: 9, replica: 10
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -433.594385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.594385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.118853 (E_RNA)
where:
Base-Base interactions energy: -304.540
where: short stacking energy: -121.851
Base-Backbone interact. energy: 1.584
local terms energy: -135.162698
where:
bonds (distance) C4'-P energy: -28.399
bonds (distance) P-C4' energy: -22.837
flat angles C4'-P-C4' energy: -28.931
flat angles P-C4'-P energy: -18.993
tors. eta vs tors. theta energy: -36.003
Dist. restrs. and SS energy: 4.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -414.932757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.932757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.885648 (E_RNA)
where:
Base-Base interactions energy: -301.981
where: short stacking energy: -108.099
Base-Backbone interact. energy: -0.160
local terms energy: -114.745085
where:
bonds (distance) C4'-P energy: -18.354
bonds (distance) P-C4' energy: -22.087
flat angles C4'-P-C4' energy: -26.711
flat angles P-C4'-P energy: -16.094
tors. eta vs tors. theta energy: -31.500
Dist. restrs. and SS energy: 1.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -554.033296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.033296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.245614 (E_RNA)
where:
Base-Base interactions energy: -387.120
where: short stacking energy: -147.961
Base-Backbone interact. energy: -0.006
local terms energy: -167.119991
where:
bonds (distance) C4'-P energy: -29.228
bonds (distance) P-C4' energy: -31.908
flat angles C4'-P-C4' energy: -30.985
flat angles P-C4'-P energy: -26.255
tors. eta vs tors. theta energy: -48.744
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: 2
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -542.326280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.326280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.880719 (E_RNA)
where:
Base-Base interactions energy: -379.473
where: short stacking energy: -145.999
Base-Backbone interact. energy: -0.010
local terms energy: -163.644990
where:
bonds (distance) C4'-P energy: -30.674
bonds (distance) P-C4' energy: -31.521
flat angles C4'-P-C4' energy: -31.200
flat angles P-C4'-P energy: -23.546
tors. eta vs tors. theta energy: -46.705
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -542.432614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.432614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.598415 (E_RNA)
where:
Base-Base interactions energy: -378.851
where: short stacking energy: -141.230
Base-Backbone interact. energy: -0.006
local terms energy: -163.740981
where:
bonds (distance) C4'-P energy: -27.813
bonds (distance) P-C4' energy: -32.201
flat angles C4'-P-C4' energy: -31.265
flat angles P-C4'-P energy: -24.565
tors. eta vs tors. theta energy: -47.898
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: 1
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -539.068561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.068561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.212107 (E_RNA)
where:
Base-Base interactions energy: -377.598
where: short stacking energy: -142.997
Base-Backbone interact. energy: -0.166
local terms energy: -161.448232
where:
bonds (distance) C4'-P energy: -28.281
bonds (distance) P-C4' energy: -30.944
flat angles C4'-P-C4' energy: -31.186
flat angles P-C4'-P energy: -22.521
tors. eta vs tors. theta energy: -48.517
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -518.054698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.054698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.291835 (E_RNA)
where:
Base-Base interactions energy: -365.326
where: short stacking energy: -136.234
Base-Backbone interact. energy: -0.003
local terms energy: -152.962719
where:
bonds (distance) C4'-P energy: -28.055
bonds (distance) P-C4' energy: -27.690
flat angles C4'-P-C4' energy: -32.340
flat angles P-C4'-P energy: -23.936
tors. eta vs tors. theta energy: -40.942
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -520.824315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.824315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.014405 (E_RNA)
where:
Base-Base interactions energy: -369.269
where: short stacking energy: -138.841
Base-Backbone interact. energy: -0.095
local terms energy: -151.650604
where:
bonds (distance) C4'-P energy: -26.799
bonds (distance) P-C4' energy: -27.144
flat angles C4'-P-C4' energy: -30.105
flat angles P-C4'-P energy: -21.458
tors. eta vs tors. theta energy: -46.146
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: 7, replica: 3
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -462.559574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.559574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.949923 (E_RNA)
where:
Base-Base interactions energy: -340.232
where: short stacking energy: -124.363
Base-Backbone interact. energy: 1.192
local terms energy: -125.132544
where:
bonds (distance) C4'-P energy: -23.451
bonds (distance) P-C4' energy: -16.323
flat angles C4'-P-C4' energy: -23.486
flat angles P-C4'-P energy: -23.567
tors. eta vs tors. theta energy: -38.305
Dist. restrs. and SS energy: 1.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -478.317695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.317695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.428941 (E_RNA)
where:
Base-Base interactions energy: -348.764
where: short stacking energy: -126.019
Base-Backbone interact. energy: -0.241
local terms energy: -129.424018
where:
bonds (distance) C4'-P energy: -25.771
bonds (distance) P-C4' energy: -23.784
flat angles C4'-P-C4' energy: -28.590
flat angles P-C4'-P energy: -12.391
tors. eta vs tors. theta energy: -38.888
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -428.200194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.200194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.768808 (E_RNA)
where:
Base-Base interactions energy: -330.764
where: short stacking energy: -110.814
Base-Backbone interact. energy: 0.866
local terms energy: -99.197791
where:
bonds (distance) C4'-P energy: -10.264
bonds (distance) P-C4' energy: -12.113
flat angles C4'-P-C4' energy: -30.563
flat angles P-C4'-P energy: -18.589
tors. eta vs tors. theta energy: -27.669
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -422.125693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.125693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.052213 (E_RNA)
where:
Base-Base interactions energy: -306.223
where: short stacking energy: -104.990
Base-Backbone interact. energy: -0.425
local terms energy: -120.404270
where:
bonds (distance) C4'-P energy: -17.025
bonds (distance) P-C4' energy: -20.989
flat angles C4'-P-C4' energy: -30.157
flat angles P-C4'-P energy: -13.627
tors. eta vs tors. theta energy: -38.606
Dist. restrs. and SS energy: 4.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -558.528514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.528514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.692510 (E_RNA)
where:
Base-Base interactions energy: -396.591
where: short stacking energy: -153.683
Base-Backbone interact. energy: -0.001
local terms energy: -162.313113
where:
bonds (distance) C4'-P energy: -30.715
bonds (distance) P-C4' energy: -29.611
flat angles C4'-P-C4' energy: -30.333
flat angles P-C4'-P energy: -23.418
tors. eta vs tors. theta energy: -48.235
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -552.305166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.305166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.323573 (E_RNA)
where:
Base-Base interactions energy: -389.995
where: short stacking energy: -150.636
Base-Backbone interact. energy: -0.002
local terms energy: -162.707362
where:
bonds (distance) C4'-P energy: -33.048
bonds (distance) P-C4' energy: -24.136
flat angles C4'-P-C4' energy: -32.052
flat angles P-C4'-P energy: -23.028
tors. eta vs tors. theta energy: -50.442
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -547.572253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.572253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.717648 (E_RNA)
where:
Base-Base interactions energy: -380.185
where: short stacking energy: -146.348
Base-Backbone interact. energy: -0.004
local terms energy: -167.528315
where:
bonds (distance) C4'-P energy: -23.759
bonds (distance) P-C4' energy: -33.536
flat angles C4'-P-C4' energy: -35.416
flat angles P-C4'-P energy: -24.562
tors. eta vs tors. theta energy: -50.255
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: 9
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -541.171403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.171403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.538660 (E_RNA)
where:
Base-Base interactions energy: -393.082
where: short stacking energy: -156.352
Base-Backbone interact. energy: -0.008
local terms energy: -148.448985
where:
bonds (distance) C4'-P energy: -20.748
bonds (distance) P-C4' energy: -27.129
flat angles C4'-P-C4' energy: -31.711
flat angles P-C4'-P energy: -19.332
tors. eta vs tors. theta energy: -49.528
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: 5, replica: 8
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -512.013040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.013040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.467525 (E_RNA)
where:
Base-Base interactions energy: -357.956
where: short stacking energy: -141.304
Base-Backbone interact. energy: -0.023
local terms energy: -154.488500
where:
bonds (distance) C4'-P energy: -31.611
bonds (distance) P-C4' energy: -24.821
flat angles C4'-P-C4' energy: -28.921
flat angles P-C4'-P energy: -22.460
tors. eta vs tors. theta energy: -46.674
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -509.849555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.849555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.272061 (E_RNA)
where:
Base-Base interactions energy: -370.870
where: short stacking energy: -140.471
Base-Backbone interact. energy: -0.000
local terms energy: -139.401712
where:
bonds (distance) C4'-P energy: -22.470
bonds (distance) P-C4' energy: -19.714
flat angles C4'-P-C4' energy: -29.291
flat angles P-C4'-P energy: -22.417
tors. eta vs tors. theta energy: -45.511
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: 7, replica: 4
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -502.321678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.321678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.840808 (E_RNA)
where:
Base-Base interactions energy: -354.828
where: short stacking energy: -136.088
Base-Backbone interact. energy: -0.348
local terms energy: -151.084391
where:
bonds (distance) C4'-P energy: -25.234
bonds (distance) P-C4' energy: -27.178
flat angles C4'-P-C4' energy: -30.299
flat angles P-C4'-P energy: -20.004
tors. eta vs tors. theta energy: -48.368
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.420 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -432.404715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.404715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.329291 (E_RNA)
where:
Base-Base interactions energy: -312.606
where: short stacking energy: -112.573
Base-Backbone interact. energy: -0.488
local terms energy: -124.376773
where:
bonds (distance) C4'-P energy: -16.017
bonds (distance) P-C4' energy: -27.140
flat angles C4'-P-C4' energy: -30.252
flat angles P-C4'-P energy: -18.832
tors. eta vs tors. theta energy: -32.136
Dist. restrs. and SS energy: 1.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.141 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -438.775838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.775838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.410382 (E_RNA)
where:
Base-Base interactions energy: -327.470
where: short stacking energy: -123.944
Base-Backbone interact. energy: -0.068
local terms energy: -111.872772
where:
bonds (distance) C4'-P energy: -14.363
bonds (distance) P-C4' energy: -20.276
flat angles C4'-P-C4' energy: -22.693
flat angles P-C4'-P energy: -21.204
tors. eta vs tors. theta energy: -33.337
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: 10
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -426.332038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.332038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.758001 (E_RNA)
where:
Base-Base interactions energy: -309.560
where: short stacking energy: -109.492
Base-Backbone interact. energy: -0.398
local terms energy: -117.800283
where:
bonds (distance) C4'-P energy: -19.551
bonds (distance) P-C4' energy: -25.836
flat angles C4'-P-C4' energy: -20.612
flat angles P-C4'-P energy: -16.724
tors. eta vs tors. theta energy: -35.078
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: 7
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -555.517717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.517717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.744324 (E_RNA)
where:
Base-Base interactions energy: -396.828
where: short stacking energy: -157.749
Base-Backbone interact. energy: -0.001
local terms energy: -158.915290
where:
bonds (distance) C4'-P energy: -26.193
bonds (distance) P-C4' energy: -29.451
flat angles C4'-P-C4' energy: -34.057
flat angles P-C4'-P energy: -21.838
tors. eta vs tors. theta energy: -47.377
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: 2
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -551.062002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.062002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.261432 (E_RNA)
where:
Base-Base interactions energy: -386.166
where: short stacking energy: -147.493
Base-Backbone interact. energy: -0.156
local terms energy: -165.925408
where:
bonds (distance) C4'-P energy: -29.712
bonds (distance) P-C4' energy: -29.006
flat angles C4'-P-C4' energy: -31.558
flat angles P-C4'-P energy: -25.680
tors. eta vs tors. theta energy: -49.968
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -540.224740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.224740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.356620 (E_RNA)
where:
Base-Base interactions energy: -386.555
where: short stacking energy: -143.784
Base-Backbone interact. energy: -0.102
local terms energy: -153.698968
where:
bonds (distance) C4'-P energy: -26.740
bonds (distance) P-C4' energy: -28.804
flat angles C4'-P-C4' energy: -33.000
flat angles P-C4'-P energy: -23.987
tors. eta vs tors. theta energy: -41.169
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: 4, replica: 9
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -529.405755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.405755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.540741 (E_RNA)
where:
Base-Base interactions energy: -382.781
where: short stacking energy: -145.230
Base-Backbone interact. energy: -0.018
local terms energy: -146.741280
where:
bonds (distance) C4'-P energy: -28.254
bonds (distance) P-C4' energy: -19.377
flat angles C4'-P-C4' energy: -28.809
flat angles P-C4'-P energy: -23.698
tors. eta vs tors. theta energy: -46.602
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: 8
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -519.930881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.930881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.335348 (E_RNA)
where:
Base-Base interactions energy: -372.264
where: short stacking energy: -139.742
Base-Backbone interact. energy: -0.320
local terms energy: -149.515097
where:
bonds (distance) C4'-P energy: -25.130
bonds (distance) P-C4' energy: -26.598
flat angles C4'-P-C4' energy: -27.866
flat angles P-C4'-P energy: -24.688
tors. eta vs tors. theta energy: -45.233
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -505.543677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.543677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.784453 (E_RNA)
where:
Base-Base interactions energy: -367.457
where: short stacking energy: -135.547
Base-Backbone interact. energy: -0.280
local terms energy: -138.047519
where:
bonds (distance) C4'-P energy: -23.146
bonds (distance) P-C4' energy: -26.567
flat angles C4'-P-C4' energy: -26.521
flat angles P-C4'-P energy: -22.105
tors. eta vs tors. theta energy: -39.708
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: 7, replica: 4
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -485.487263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.487263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.999935 (E_RNA)
where:
Base-Base interactions energy: -343.231
where: short stacking energy: -130.298
Base-Backbone interact. energy: 0.036
local terms energy: -142.842885
where:
bonds (distance) C4'-P energy: -26.985
bonds (distance) P-C4' energy: -27.275
flat angles C4'-P-C4' energy: -31.550
flat angles P-C4'-P energy: -16.242
tors. eta vs tors. theta energy: -40.791
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -435.357291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.357291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.526606 (E_RNA)
where:
Base-Base interactions energy: -326.359
where: short stacking energy: -121.462
Base-Backbone interact. energy: 2.097
local terms energy: -112.264904
where:
bonds (distance) C4'-P energy: -20.269
bonds (distance) P-C4' energy: -17.772
flat angles C4'-P-C4' energy: -29.636
flat angles P-C4'-P energy: -13.495
tors. eta vs tors. theta energy: -31.092
Dist. restrs. and SS energy: 1.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -423.851317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.851317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.019177 (E_RNA)
where:
Base-Base interactions energy: -296.207
where: short stacking energy: -111.871
Base-Backbone interact. energy: -0.500
local terms energy: -132.406663
where:
bonds (distance) C4'-P energy: -22.858
bonds (distance) P-C4' energy: -28.636
flat angles C4'-P-C4' energy: -26.890
flat angles P-C4'-P energy: -19.715
tors. eta vs tors. theta energy: -34.308
Dist. restrs. and SS energy: 5.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -420.424075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.424075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.944915 (E_RNA)
where:
Base-Base interactions energy: -296.533
where: short stacking energy: -107.057
Base-Backbone interact. energy: -0.895
local terms energy: -125.516674
where:
bonds (distance) C4'-P energy: -19.663
bonds (distance) P-C4' energy: -28.784
flat angles C4'-P-C4' energy: -25.149
flat angles P-C4'-P energy: -20.992
tors. eta vs tors. theta energy: -30.928
Dist. restrs. and SS energy: 2.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -549.445277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.445277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.551651 (E_RNA)
where:
Base-Base interactions energy: -397.328
where: short stacking energy: -151.596
Base-Backbone interact. energy: -0.000
local terms energy: -152.223077
where:
bonds (distance) C4'-P energy: -25.150
bonds (distance) P-C4' energy: -28.135
flat angles C4'-P-C4' energy: -23.263
flat angles P-C4'-P energy: -23.816
tors. eta vs tors. theta energy: -51.859
Dist. restrs. and SS energy: 0.106 (S_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: 60
Temperature: 0.950000
Total energy: -550.655568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.655568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.694598 (E_RNA)
where:
Base-Base interactions energy: -394.197
where: short stacking energy: -156.455
Base-Backbone interact. energy: -0.280
local terms energy: -156.217967
where:
bonds (distance) C4'-P energy: -22.879
bonds (distance) P-C4' energy: -27.117
flat angles C4'-P-C4' energy: -32.789
flat angles P-C4'-P energy: -23.718
tors. eta vs tors. theta energy: -49.715
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -536.102036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.102036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.224009 (E_RNA)
where:
Base-Base interactions energy: -390.698
where: short stacking energy: -148.956
Base-Backbone interact. energy: -0.038
local terms energy: -145.487945
where:
bonds (distance) C4'-P energy: -23.064
bonds (distance) P-C4' energy: -25.003
flat angles C4'-P-C4' energy: -31.619
flat angles P-C4'-P energy: -20.833
tors. eta vs tors. theta energy: -44.968
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: 4, replica: 1
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -522.734849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.734849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.970543 (E_RNA)
where:
Base-Base interactions energy: -372.869
where: short stacking energy: -144.864
Base-Backbone interact. energy: -0.186
local terms energy: -150.714069
where:
bonds (distance) C4'-P energy: -27.509
bonds (distance) P-C4' energy: -24.904
flat angles C4'-P-C4' energy: -30.429
flat angles P-C4'-P energy: -22.519
tors. eta vs tors. theta energy: -45.352
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -520.932895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.932895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.791339 (E_RNA)
where:
Base-Base interactions energy: -366.488
where: short stacking energy: -140.930
Base-Backbone interact. energy: -0.041
local terms energy: -155.262754
where:
bonds (distance) C4'-P energy: -26.825
bonds (distance) P-C4' energy: -28.997
flat angles C4'-P-C4' energy: -32.098
flat angles P-C4'-P energy: -20.246
tors. eta vs tors. theta energy: -47.097
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -503.152139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.152139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.692894 (E_RNA)
where:
Base-Base interactions energy: -368.100
where: short stacking energy: -142.232
Base-Backbone interact. energy: -0.632
local terms energy: -134.961218
where:
bonds (distance) C4'-P energy: -24.094
bonds (distance) P-C4' energy: -20.975
flat angles C4'-P-C4' energy: -27.151
flat angles P-C4'-P energy: -17.973
tors. eta vs tors. theta energy: -44.768
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -489.734554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.734554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.024019 (E_RNA)
where:
Base-Base interactions energy: -354.952
where: short stacking energy: -134.830
Base-Backbone interact. energy: 2.473
local terms energy: -137.545253
where:
bonds (distance) C4'-P energy: -18.093
bonds (distance) P-C4' energy: -22.165
flat angles C4'-P-C4' energy: -32.220
flat angles P-C4'-P energy: -21.968
tors. eta vs tors. theta energy: -43.099
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: 6
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -431.478266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.478266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.379240 (E_RNA)
where:
Base-Base interactions energy: -301.069
where: short stacking energy: -113.778
Base-Backbone interact. energy: -0.304
local terms energy: -131.005724
where:
bonds (distance) C4'-P energy: -23.566
bonds (distance) P-C4' energy: -28.119
flat angles C4'-P-C4' energy: -31.274
flat angles P-C4'-P energy: -19.407
tors. eta vs tors. theta energy: -28.641
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: 3
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -431.092780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.092780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.521878 (E_RNA)
where:
Base-Base interactions energy: -316.416
where: short stacking energy: -108.256
Base-Backbone interact. energy: -2.111
local terms energy: -117.025650
where:
bonds (distance) C4'-P energy: -23.757
bonds (distance) P-C4' energy: -20.910
flat angles C4'-P-C4' energy: -23.060
flat angles P-C4'-P energy: -12.472
tors. eta vs tors. theta energy: -36.827
Dist. restrs. and SS energy: 3.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -414.637927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.637927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.500667 (E_RNA)
where:
Base-Base interactions energy: -300.561
where: short stacking energy: -111.034
Base-Backbone interact. energy: -0.119
local terms energy: -116.820622
where:
bonds (distance) C4'-P energy: -21.292
bonds (distance) P-C4' energy: -26.584
flat angles C4'-P-C4' energy: -26.287
flat angles P-C4'-P energy: -7.472
tors. eta vs tors. theta energy: -35.186
Dist. restrs. and SS energy: 2.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -567.430529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.430529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.539539 (E_RNA)
where:
Base-Base interactions energy: -400.918
where: short stacking energy: -155.376
Base-Backbone interact. energy: -0.122
local terms energy: -166.706935
where:
bonds (distance) C4'-P energy: -30.243
bonds (distance) P-C4' energy: -29.883
flat angles C4'-P-C4' energy: -35.782
flat angles P-C4'-P energy: -21.081
tors. eta vs tors. theta energy: -49.718
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -548.930427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.930427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.239727 (E_RNA)
where:
Base-Base interactions energy: -390.676
where: short stacking energy: -144.233
Base-Backbone interact. energy: -0.041
local terms energy: -158.522825
where:
bonds (distance) C4'-P energy: -27.308
bonds (distance) P-C4' energy: -30.397
flat angles C4'-P-C4' energy: -34.548
flat angles P-C4'-P energy: -22.123
tors. eta vs tors. theta energy: -44.147
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: 2
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -536.471568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.471568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.996925 (E_RNA)
where:
Base-Base interactions energy: -377.870
where: short stacking energy: -150.332
Base-Backbone interact. energy: -0.007
local terms energy: -159.119442
where:
bonds (distance) C4'-P energy: -22.183
bonds (distance) P-C4' energy: -32.799
flat angles C4'-P-C4' energy: -32.006
flat angles P-C4'-P energy: -24.546
tors. eta vs tors. theta energy: -47.585
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: 4, replica: 8
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -535.816217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.816217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.104359 (E_RNA)
where:
Base-Base interactions energy: -393.772
where: short stacking energy: -150.559
Base-Backbone interact. energy: -0.032
local terms energy: -142.300043
where:
bonds (distance) C4'-P energy: -19.311
bonds (distance) P-C4' energy: -19.025
flat angles C4'-P-C4' energy: -33.578
flat angles P-C4'-P energy: -24.077
tors. eta vs tors. theta energy: -46.309
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: 61
Temperature: 1.100000
Total energy: -523.437366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.437366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.643070 (E_RNA)
where:
Base-Base interactions energy: -371.979
where: short stacking energy: -144.380
Base-Backbone interact. energy: 0.254
local terms energy: -151.918192
where:
bonds (distance) C4'-P energy: -26.272
bonds (distance) P-C4' energy: -25.718
flat angles C4'-P-C4' energy: -31.360
flat angles P-C4'-P energy: -25.196
tors. eta vs tors. theta energy: -43.372
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -484.558242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.558242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.867958 (E_RNA)
where:
Base-Base interactions energy: -354.615
where: short stacking energy: -132.264
Base-Backbone interact. energy: -0.332
local terms energy: -132.312378
where:
bonds (distance) C4'-P energy: -15.702
bonds (distance) P-C4' energy: -26.352
flat angles C4'-P-C4' energy: -27.877
flat angles P-C4'-P energy: -23.317
tors. eta vs tors. theta energy: -39.066
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.391 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -502.263233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.263233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.851313 (E_RNA)
where:
Base-Base interactions energy: -356.639
where: short stacking energy: -132.435
Base-Backbone interact. energy: -0.016
local terms energy: -146.196249
where:
bonds (distance) C4'-P energy: -20.867
bonds (distance) P-C4' energy: -29.117
flat angles C4'-P-C4' energy: -29.730
flat angles P-C4'-P energy: -23.828
tors. eta vs tors. theta energy: -42.655
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: 6
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -428.902653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.902653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.249277 (E_RNA)
where:
Base-Base interactions energy: -314.622
where: short stacking energy: -107.577
Base-Backbone interact. energy: 2.902
local terms energy: -118.528686
where:
bonds (distance) C4'-P energy: -25.796
bonds (distance) P-C4' energy: -14.276
flat angles C4'-P-C4' energy: -30.324
flat angles P-C4'-P energy: -16.578
tors. eta vs tors. theta energy: -31.555
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: 3
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -408.620479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.620479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.984536 (E_RNA)
where:
Base-Base interactions energy: -282.928
where: short stacking energy: -108.792
Base-Backbone interact. energy: -0.279
local terms energy: -128.777552
where:
bonds (distance) C4'-P energy: -26.069
bonds (distance) P-C4' energy: -24.784
flat angles C4'-P-C4' energy: -23.412
flat angles P-C4'-P energy: -21.395
tors. eta vs tors. theta energy: -33.117
Dist. restrs. and SS energy: 3.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -430.100379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.100379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.435561 (E_RNA)
where:
Base-Base interactions energy: -311.910
where: short stacking energy: -111.489
Base-Backbone interact. energy: -0.898
local terms energy: -123.627672
where:
bonds (distance) C4'-P energy: -23.093
bonds (distance) P-C4' energy: -27.613
flat angles C4'-P-C4' energy: -25.012
flat angles P-C4'-P energy: -15.384
tors. eta vs tors. theta energy: -32.526
Dist. restrs. and SS energy: 6.335 (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: 7
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -561.317769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.317769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.406757 (E_RNA)
where:
Base-Base interactions energy: -395.414
where: short stacking energy: -154.044
Base-Backbone interact. energy: -0.452
local terms energy: -166.115507
where:
bonds (distance) C4'-P energy: -27.367
bonds (distance) P-C4' energy: -28.292
flat angles C4'-P-C4' energy: -36.048
flat angles P-C4'-P energy: -23.913
tors. eta vs tors. theta energy: -50.495
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -550.328461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.328461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.832350 (E_RNA)
where:
Base-Base interactions energy: -386.430
where: short stacking energy: -153.197
Base-Backbone interact. energy: -0.003
local terms energy: -164.399367
where:
bonds (distance) C4'-P energy: -25.395
bonds (distance) P-C4' energy: -33.704
flat angles C4'-P-C4' energy: -29.237
flat angles P-C4'-P energy: -24.963
tors. eta vs tors. theta energy: -51.099
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: 3, replica: 8
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -543.675374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.675374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.779991 (E_RNA)
where:
Base-Base interactions energy: -386.025
where: short stacking energy: -149.197
Base-Backbone interact. energy: -0.042
local terms energy: -157.713543
where:
bonds (distance) C4'-P energy: -27.029
bonds (distance) P-C4' energy: -29.602
flat angles C4'-P-C4' energy: -29.509
flat angles P-C4'-P energy: -26.046
tors. eta vs tors. theta energy: -45.527
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -544.935004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.935004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.097240 (E_RNA)
where:
Base-Base interactions energy: -390.519
where: short stacking energy: -153.134
Base-Backbone interact. energy: -0.006
local terms energy: -154.571930
where:
bonds (distance) C4'-P energy: -28.767
bonds (distance) P-C4' energy: -28.860
flat angles C4'-P-C4' energy: -25.904
flat angles P-C4'-P energy: -21.451
tors. eta vs tors. theta energy: -49.590
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: 5, replica: 4
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -498.321015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.321015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.717132 (E_RNA)
where:
Base-Base interactions energy: -359.472
where: short stacking energy: -131.559
Base-Backbone interact. energy: -0.384
local terms energy: -139.255793
where:
bonds (distance) C4'-P energy: -24.766
bonds (distance) P-C4' energy: -28.684
flat angles C4'-P-C4' energy: -23.882
flat angles P-C4'-P energy: -21.988
tors. eta vs tors. theta energy: -39.936
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -509.159182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.159182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.318211 (E_RNA)
where:
Base-Base interactions energy: -368.747
where: short stacking energy: -142.041
Base-Backbone interact. energy: -0.008
local terms energy: -140.562882
where:
bonds (distance) C4'-P energy: -24.939
bonds (distance) P-C4' energy: -20.831
flat angles C4'-P-C4' energy: -27.296
flat angles P-C4'-P energy: -19.188
tors. eta vs tors. theta energy: -48.309
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: 7, replica: 5
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -486.252378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.252378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.870436 (E_RNA)
where:
Base-Base interactions energy: -346.983
where: short stacking energy: -126.155
Base-Backbone interact. energy: -0.001
local terms energy: -139.885882
where:
bonds (distance) C4'-P energy: -20.686
bonds (distance) P-C4' energy: -26.805
flat angles C4'-P-C4' energy: -30.823
flat angles P-C4'-P energy: -21.507
tors. eta vs tors. theta energy: -40.065
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -436.449938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.449938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.767843 (E_RNA)
where:
Base-Base interactions energy: -313.228
where: short stacking energy: -112.548
Base-Backbone interact. energy: -0.316
local terms energy: -125.224137
where:
bonds (distance) C4'-P energy: -25.601
bonds (distance) P-C4' energy: -21.164
flat angles C4'-P-C4' energy: -26.698
flat angles P-C4'-P energy: -20.265
tors. eta vs tors. theta energy: -31.496
Dist. restrs. and SS energy: 2.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -420.574302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.574302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.253243 (E_RNA)
where:
Base-Base interactions energy: -317.550
where: short stacking energy: -110.003
Base-Backbone interact. energy: -0.352
local terms energy: -107.351135
where:
bonds (distance) C4'-P energy: -17.661
bonds (distance) P-C4' energy: -22.396
flat angles C4'-P-C4' energy: -24.680
flat angles P-C4'-P energy: -14.363
tors. eta vs tors. theta energy: -28.251
Dist. restrs. and SS energy: 4.679 (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: 3
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -422.642613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.642613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.134185 (E_RNA)
where:
Base-Base interactions energy: -315.324
where: short stacking energy: -110.893
Base-Backbone interact. energy: 0.973
local terms energy: -110.783545
where:
bonds (distance) C4'-P energy: -20.618
bonds (distance) P-C4' energy: -15.717
flat angles C4'-P-C4' energy: -24.238
flat angles P-C4'-P energy: -20.326
tors. eta vs tors. theta energy: -29.885
Dist. restrs. and SS energy: 2.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -559.509082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.509082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.661680 (E_RNA)
where:
Base-Base interactions energy: -391.317
where: short stacking energy: -158.692
Base-Backbone interact. energy: -0.002
local terms energy: -169.357249
where:
bonds (distance) C4'-P energy: -30.604
bonds (distance) P-C4' energy: -30.726
flat angles C4'-P-C4' energy: -31.941
flat angles P-C4'-P energy: -23.922
tors. eta vs tors. theta energy: -52.164
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -543.703917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.703917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.823737 (E_RNA)
where:
Base-Base interactions energy: -385.292
where: short stacking energy: -142.416
Base-Backbone interact. energy: -0.002
local terms energy: -158.530551
where:
bonds (distance) C4'-P energy: -21.733
bonds (distance) P-C4' energy: -31.239
flat angles C4'-P-C4' energy: -32.663
flat angles P-C4'-P energy: -24.779
tors. eta vs tors. theta energy: -48.117
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: 3, replica: 8
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -535.040053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.040053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.546385 (E_RNA)
where:
Base-Base interactions energy: -387.099
where: short stacking energy: -148.102
Base-Backbone interact. energy: -0.882
local terms energy: -147.566232
where:
bonds (distance) C4'-P energy: -21.787
bonds (distance) P-C4' energy: -26.589
flat angles C4'-P-C4' energy: -30.084
flat angles P-C4'-P energy: -20.881
tors. eta vs tors. theta energy: -48.225
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: 2
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -528.771788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.771788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.039741 (E_RNA)
where:
Base-Base interactions energy: -371.931
where: short stacking energy: -145.114
Base-Backbone interact. energy: -0.256
local terms energy: -156.852817
where:
bonds (distance) C4'-P energy: -26.620
bonds (distance) P-C4' energy: -27.635
flat angles C4'-P-C4' energy: -30.771
flat angles P-C4'-P energy: -24.337
tors. eta vs tors. theta energy: -47.490
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: 4
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -515.946772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.946772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.188438 (E_RNA)
where:
Base-Base interactions energy: -369.773
where: short stacking energy: -140.362
Base-Backbone interact. energy: -0.118
local terms energy: -147.516342
where:
bonds (distance) C4'-P energy: -28.258
bonds (distance) P-C4' energy: -19.653
flat angles C4'-P-C4' energy: -31.773
flat angles P-C4'-P energy: -23.757
tors. eta vs tors. theta energy: -44.076
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -516.311399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.311399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.445043 (E_RNA)
where:
Base-Base interactions energy: -370.194
where: short stacking energy: -138.977
Base-Backbone interact. energy: -0.004
local terms energy: -146.247152
where:
bonds (distance) C4'-P energy: -19.807
bonds (distance) P-C4' energy: -25.900
flat angles C4'-P-C4' energy: -29.986
flat angles P-C4'-P energy: -24.040
tors. eta vs tors. theta energy: -46.514
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: 7, replica: 5
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -503.694691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.694691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.975307 (E_RNA)
where:
Base-Base interactions energy: -361.479
where: short stacking energy: -131.504
Base-Backbone interact. energy: -0.186
local terms energy: -142.309933
where:
bonds (distance) C4'-P energy: -25.781
bonds (distance) P-C4' energy: -16.795
flat angles C4'-P-C4' energy: -33.223
flat angles P-C4'-P energy: -23.391
tors. eta vs tors. theta energy: -43.119
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: 8, replica: 6
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -434.711993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.711993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.935299 (E_RNA)
where:
Base-Base interactions energy: -314.606
where: short stacking energy: -113.057
Base-Backbone interact. energy: -0.622
local terms energy: -119.707143
where:
bonds (distance) C4'-P energy: -16.142
bonds (distance) P-C4' energy: -26.161
flat angles C4'-P-C4' energy: -27.123
flat angles P-C4'-P energy: -19.774
tors. eta vs tors. theta energy: -30.506
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: 9, replica: 10
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -392.477928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.477928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.605320 (E_RNA)
where:
Base-Base interactions energy: -279.029
where: short stacking energy: -96.889
Base-Backbone interact. energy: -0.395
local terms energy: -116.181259
where:
bonds (distance) C4'-P energy: -17.491
bonds (distance) P-C4' energy: -23.743
flat angles C4'-P-C4' energy: -28.343
flat angles P-C4'-P energy: -18.954
tors. eta vs tors. theta energy: -27.651
Dist. restrs. and SS energy: 3.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -409.465164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.465164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.838625 (E_RNA)
where:
Base-Base interactions energy: -292.978
where: short stacking energy: -108.471
Base-Backbone interact. energy: -0.847
local terms energy: -119.013737
where:
bonds (distance) C4'-P energy: -30.961
bonds (distance) P-C4' energy: -15.942
flat angles C4'-P-C4' energy: -25.600
flat angles P-C4'-P energy: -18.051
tors. eta vs tors. theta energy: -28.460
Dist. restrs. and SS energy: 3.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -568.887080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.887080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.971880 (E_RNA)
where:
Base-Base interactions energy: -395.649
where: short stacking energy: -156.116
Base-Backbone interact. energy: -0.008
local terms energy: -173.481217
where:
bonds (distance) C4'-P energy: -30.955
bonds (distance) P-C4' energy: -32.617
flat angles C4'-P-C4' energy: -35.341
flat angles P-C4'-P energy: -24.197
tors. eta vs tors. theta energy: -50.371
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -535.945142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.945142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.521880 (E_RNA)
where:
Base-Base interactions energy: -380.693
where: short stacking energy: -145.653
Base-Backbone interact. energy: -0.292
local terms energy: -155.537139
where:
bonds (distance) C4'-P energy: -25.719
bonds (distance) P-C4' energy: -24.923
flat angles C4'-P-C4' energy: -32.989
flat angles P-C4'-P energy: -25.631
tors. eta vs tors. theta energy: -46.276
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -542.348066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.348066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.484914 (E_RNA)
where:
Base-Base interactions energy: -383.661
where: short stacking energy: -147.039
Base-Backbone interact. energy: -0.327
local terms energy: -158.496953
where:
bonds (distance) C4'-P energy: -27.588
bonds (distance) P-C4' energy: -28.330
flat angles C4'-P-C4' energy: -29.523
flat angles P-C4'-P energy: -24.535
tors. eta vs tors. theta energy: -48.521
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: 4, replica: 8
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -536.331748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.331748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.655266 (E_RNA)
where:
Base-Base interactions energy: -381.320
where: short stacking energy: -148.880
Base-Backbone interact. energy: -0.014
local terms energy: -155.321226
where:
bonds (distance) C4'-P energy: -25.472
bonds (distance) P-C4' energy: -22.380
flat angles C4'-P-C4' energy: -33.756
flat angles P-C4'-P energy: -24.857
tors. eta vs tors. theta energy: -48.855
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: 5, replica: 1
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -527.941400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.941400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.157998 (E_RNA)
where:
Base-Base interactions energy: -376.540
where: short stacking energy: -144.687
Base-Backbone interact. energy: -0.269
local terms energy: -151.349314
where:
bonds (distance) C4'-P energy: -28.503
bonds (distance) P-C4' energy: -25.153
flat angles C4'-P-C4' energy: -34.593
flat angles P-C4'-P energy: -17.968
tors. eta vs tors. theta energy: -45.132
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: 4
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -503.553402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.553402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.774755 (E_RNA)
where:
Base-Base interactions energy: -366.104
where: short stacking energy: -131.591
Base-Backbone interact. energy: -0.093
local terms energy: -137.632636
where:
bonds (distance) C4'-P energy: -24.055
bonds (distance) P-C4' energy: -25.403
flat angles C4'-P-C4' energy: -27.692
flat angles P-C4'-P energy: -16.681
tors. eta vs tors. theta energy: -43.801
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -506.301776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.301776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.416238 (E_RNA)
where:
Base-Base interactions energy: -371.102
where: short stacking energy: -135.260
Base-Backbone interact. energy: -0.007
local terms energy: -135.307633
where:
bonds (distance) C4'-P energy: -19.897
bonds (distance) P-C4' energy: -26.586
flat angles C4'-P-C4' energy: -25.671
flat angles P-C4'-P energy: -19.258
tors. eta vs tors. theta energy: -43.896
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: 8, replica: 6
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -453.576488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.576488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.711013 (E_RNA)
where:
Base-Base interactions energy: -340.163
where: short stacking energy: -124.884
Base-Backbone interact. energy: 3.155
local terms energy: -117.702716
where:
bonds (distance) C4'-P energy: -21.509
bonds (distance) P-C4' energy: -24.724
flat angles C4'-P-C4' energy: -24.278
flat angles P-C4'-P energy: -13.628
tors. eta vs tors. theta energy: -33.564
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: 9, replica: 3
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -420.135050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.135050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.247026 (E_RNA)
where:
Base-Base interactions energy: -307.366
where: short stacking energy: -115.285
Base-Backbone interact. energy: -0.378
local terms energy: -118.603663
where:
bonds (distance) C4'-P energy: -28.855
bonds (distance) P-C4' energy: -20.687
flat angles C4'-P-C4' energy: -27.662
flat angles P-C4'-P energy: -8.524
tors. eta vs tors. theta energy: -32.875
Dist. restrs. and SS energy: 5.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -404.169078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.169078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.557287 (E_RNA)
where:
Base-Base interactions energy: -298.882
where: short stacking energy: -105.906
Base-Backbone interact. energy: 1.376
local terms energy: -109.836574
where:
bonds (distance) C4'-P energy: -15.099
bonds (distance) P-C4' energy: -26.439
flat angles C4'-P-C4' energy: -23.040
flat angles P-C4'-P energy: -21.443
tors. eta vs tors. theta energy: -23.816
Dist. restrs. and SS energy: 2.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -553.502315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.502315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.513543 (E_RNA)
where:
Base-Base interactions energy: -392.397
where: short stacking energy: -148.502
Base-Backbone interact. energy: -0.132
local terms energy: -161.437632
where:
bonds (distance) C4'-P energy: -27.516
bonds (distance) P-C4' energy: -29.855
flat angles C4'-P-C4' energy: -34.414
flat angles P-C4'-P energy: -23.009
tors. eta vs tors. theta energy: -46.643
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -544.297380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.297380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.389999 (E_RNA)
where:
Base-Base interactions energy: -380.388
where: short stacking energy: -148.884
Base-Backbone interact. energy: -0.157
local terms energy: -164.239887
where:
bonds (distance) C4'-P energy: -30.325
bonds (distance) P-C4' energy: -30.224
flat angles C4'-P-C4' energy: -30.937
flat angles P-C4'-P energy: -25.971
tors. eta vs tors. theta energy: -46.783
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -544.588288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.588288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.843992 (E_RNA)
where:
Base-Base interactions energy: -386.043
where: short stacking energy: -149.681
Base-Backbone interact. energy: -0.016
local terms energy: -158.784707
where:
bonds (distance) C4'-P energy: -32.014
bonds (distance) P-C4' energy: -28.063
flat angles C4'-P-C4' energy: -29.826
flat angles P-C4'-P energy: -20.736
tors. eta vs tors. theta energy: -48.145
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: 1
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -532.497489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.497489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.829827 (E_RNA)
where:
Base-Base interactions energy: -380.981
where: short stacking energy: -143.792
Base-Backbone interact. energy: 0.225
local terms energy: -152.073490
where:
bonds (distance) C4'-P energy: -26.016
bonds (distance) P-C4' energy: -26.812
flat angles C4'-P-C4' energy: -29.723
flat angles P-C4'-P energy: -23.927
tors. eta vs tors. theta energy: -45.596
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -527.380638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.380638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.517863 (E_RNA)
where:
Base-Base interactions energy: -382.177
where: short stacking energy: -143.119
Base-Backbone interact. energy: 0.089
local terms energy: -145.430395
where:
bonds (distance) C4'-P energy: -23.537
bonds (distance) P-C4' energy: -23.622
flat angles C4'-P-C4' energy: -32.224
flat angles P-C4'-P energy: -18.275
tors. eta vs tors. theta energy: -47.773
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: 5
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -523.554541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.554541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.817241 (E_RNA)
where:
Base-Base interactions energy: -379.122
where: short stacking energy: -143.134
Base-Backbone interact. energy: -0.002
local terms energy: -144.693426
where:
bonds (distance) C4'-P energy: -19.517
bonds (distance) P-C4' energy: -28.922
flat angles C4'-P-C4' energy: -29.061
flat angles P-C4'-P energy: -20.439
tors. eta vs tors. theta energy: -46.755
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: 4
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -504.556654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.556654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.066843 (E_RNA)
where:
Base-Base interactions energy: -370.854
where: short stacking energy: -140.657
Base-Backbone interact. energy: -0.004
local terms energy: -134.418423
where:
bonds (distance) C4'-P energy: -21.102
bonds (distance) P-C4' energy: -26.438
flat angles C4'-P-C4' energy: -25.187
flat angles P-C4'-P energy: -18.817
tors. eta vs tors. theta energy: -42.875
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -444.381362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.381362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.351793 (E_RNA)
where:
Base-Base interactions energy: -320.023
where: short stacking energy: -109.363
Base-Backbone interact. energy: -0.475
local terms energy: -124.854320
where:
bonds (distance) C4'-P energy: -19.437
bonds (distance) P-C4' energy: -28.735
flat angles C4'-P-C4' energy: -25.716
flat angles P-C4'-P energy: -20.464
tors. eta vs tors. theta energy: -30.503
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: 9, replica: 6
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -434.791209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.791209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.312679 (E_RNA)
where:
Base-Base interactions energy: -319.853
where: short stacking energy: -113.927
Base-Backbone interact. energy: -1.002
local terms energy: -115.456829
where:
bonds (distance) C4'-P energy: -17.786
bonds (distance) P-C4' energy: -24.950
flat angles C4'-P-C4' energy: -22.521
flat angles P-C4'-P energy: -18.475
tors. eta vs tors. theta energy: -31.724
Dist. restrs. and SS energy: 1.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -403.253522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.253522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.806563 (E_RNA)
where:
Base-Base interactions energy: -288.174
where: short stacking energy: -90.255
Base-Backbone interact. energy: 4.828
local terms energy: -121.461059
where:
bonds (distance) C4'-P energy: -19.321
bonds (distance) P-C4' energy: -27.440
flat angles C4'-P-C4' energy: -27.422
flat angles P-C4'-P energy: -18.903
tors. eta vs tors. theta energy: -28.375
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: 1, replica: 2
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -556.176258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.176258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.486333 (E_RNA)
where:
Base-Base interactions energy: -388.409
where: short stacking energy: -147.961
Base-Backbone interact. energy: -0.125
local terms energy: -168.382724
where:
bonds (distance) C4'-P energy: -30.916
bonds (distance) P-C4' energy: -30.943
flat angles C4'-P-C4' energy: -33.411
flat angles P-C4'-P energy: -25.698
tors. eta vs tors. theta energy: -47.415
Dist. restrs. and SS energy: 0.310 (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: 7
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -544.922872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.922872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.352306 (E_RNA)
where:
Base-Base interactions energy: -391.689
where: short stacking energy: -146.612
Base-Backbone interact. energy: -0.576
local terms energy: -153.131681
where:
bonds (distance) C4'-P energy: -24.408
bonds (distance) P-C4' energy: -26.785
flat angles C4'-P-C4' energy: -32.432
flat angles P-C4'-P energy: -24.143
tors. eta vs tors. theta energy: -45.364
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -536.589379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.589379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.884357 (E_RNA)
where:
Base-Base interactions energy: -381.022
where: short stacking energy: -148.977
Base-Backbone interact. energy: -0.427
local terms energy: -155.436004
where:
bonds (distance) C4'-P energy: -30.058
bonds (distance) P-C4' energy: -26.171
flat angles C4'-P-C4' energy: -34.470
flat angles P-C4'-P energy: -18.068
tors. eta vs tors. theta energy: -46.670
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -530.512482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.512482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.869324 (E_RNA)
where:
Base-Base interactions energy: -387.308
where: short stacking energy: -147.449
Base-Backbone interact. energy: 0.938
local terms energy: -144.499098
where:
bonds (distance) C4'-P energy: -23.713
bonds (distance) P-C4' energy: -25.247
flat angles C4'-P-C4' energy: -29.497
flat angles P-C4'-P energy: -23.151
tors. eta vs tors. theta energy: -42.891
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: 8
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -522.467608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.467608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.631459 (E_RNA)
where:
Base-Base interactions energy: -379.165
where: short stacking energy: -147.734
Base-Backbone interact. energy: 0.696
local terms energy: -144.163053
where:
bonds (distance) C4'-P energy: -22.929
bonds (distance) P-C4' energy: -22.809
flat angles C4'-P-C4' energy: -28.384
flat angles P-C4'-P energy: -23.056
tors. eta vs tors. theta energy: -46.985
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: 6, replica: 5
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -508.018196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.018196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.585077 (E_RNA)
where:
Base-Base interactions energy: -368.650
where: short stacking energy: -144.444
Base-Backbone interact. energy: -0.010
local terms energy: -139.924878
where:
bonds (distance) C4'-P energy: -19.039
bonds (distance) P-C4' energy: -22.839
flat angles C4'-P-C4' energy: -30.597
flat angles P-C4'-P energy: -18.811
tors. eta vs tors. theta energy: -48.638
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: 3
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -443.936987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.936987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.846328 (E_RNA)
where:
Base-Base interactions energy: -321.515
where: short stacking energy: -123.011
Base-Backbone interact. energy: 0.516
local terms energy: -128.941243
where:
bonds (distance) C4'-P energy: -20.691
bonds (distance) P-C4' energy: -25.957
flat angles C4'-P-C4' energy: -27.968
flat angles P-C4'-P energy: -20.376
tors. eta vs tors. theta energy: -33.949
Dist. restrs. and SS energy: 4.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -504.270282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.270282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.526820 (E_RNA)
where:
Base-Base interactions energy: -361.379
where: short stacking energy: -137.386
Base-Backbone interact. energy: -0.465
local terms energy: -142.682767
where:
bonds (distance) C4'-P energy: -21.942
bonds (distance) P-C4' energy: -31.356
flat angles C4'-P-C4' energy: -23.053
flat angles P-C4'-P energy: -22.455
tors. eta vs tors. theta energy: -43.877
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: 9, replica: 10
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -431.349842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.349842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.533377 (E_RNA)
where:
Base-Base interactions energy: -324.025
where: short stacking energy: -113.608
Base-Backbone interact. energy: 1.823
local terms energy: -109.331666
where:
bonds (distance) C4'-P energy: -23.226
bonds (distance) P-C4' energy: -10.012
flat angles C4'-P-C4' energy: -25.654
flat angles P-C4'-P energy: -19.360
tors. eta vs tors. theta energy: -31.079
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: 10, replica: 6
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -422.496029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.496029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.069727 (E_RNA)
where:
Base-Base interactions energy: -302.569
where: short stacking energy: -107.757
Base-Backbone interact. energy: 1.772
local terms energy: -125.272499
where:
bonds (distance) C4'-P energy: -21.506
bonds (distance) P-C4' energy: -23.059
flat angles C4'-P-C4' energy: -28.398
flat angles P-C4'-P energy: -19.236
tors. eta vs tors. theta energy: -33.074
Dist. restrs. and SS energy: 3.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -554.305624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.305624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.506265 (E_RNA)
where:
Base-Base interactions energy: -386.570
where: short stacking energy: -151.569
Base-Backbone interact. energy: -0.212
local terms energy: -168.022620
where:
bonds (distance) C4'-P energy: -34.433
bonds (distance) P-C4' energy: -28.216
flat angles C4'-P-C4' energy: -34.724
flat angles P-C4'-P energy: -22.688
tors. eta vs tors. theta energy: -47.962
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -538.134158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.134158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.538883 (E_RNA)
where:
Base-Base interactions energy: -386.997
where: short stacking energy: -151.775
Base-Backbone interact. energy: -0.000
local terms energy: -151.541340
where:
bonds (distance) C4'-P energy: -27.472
bonds (distance) P-C4' energy: -23.940
flat angles C4'-P-C4' energy: -31.003
flat angles P-C4'-P energy: -24.313
tors. eta vs tors. theta energy: -44.813
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: 7
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -551.647211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.647211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.753198 (E_RNA)
where:
Base-Base interactions energy: -396.941
where: short stacking energy: -149.768
Base-Backbone interact. energy: -0.359
local terms energy: -155.229796
where:
bonds (distance) C4'-P energy: -25.564
bonds (distance) P-C4' energy: -26.030
flat angles C4'-P-C4' energy: -31.875
flat angles P-C4'-P energy: -23.820
tors. eta vs tors. theta energy: -47.940
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -534.000268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.000268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.116248 (E_RNA)
where:
Base-Base interactions energy: -380.098
where: short stacking energy: -140.673
Base-Backbone interact. energy: -0.035
local terms energy: -153.983989
where:
bonds (distance) C4'-P energy: -26.211
bonds (distance) P-C4' energy: -26.254
flat angles C4'-P-C4' energy: -32.941
flat angles P-C4'-P energy: -22.782
tors. eta vs tors. theta energy: -45.795
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: 5, replica: 8
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -522.364333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.364333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.465330 (E_RNA)
where:
Base-Base interactions energy: -367.776
where: short stacking energy: -137.116
Base-Backbone interact. energy: -0.450
local terms energy: -154.238927
where:
bonds (distance) C4'-P energy: -27.627
bonds (distance) P-C4' energy: -31.617
flat angles C4'-P-C4' energy: -30.270
flat angles P-C4'-P energy: -21.529
tors. eta vs tors. theta energy: -43.196
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: 6, replica: 5
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -519.374084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.374084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.637602 (E_RNA)
where:
Base-Base interactions energy: -364.657
where: short stacking energy: -141.068
Base-Backbone interact. energy: -0.374
local terms energy: -154.606964
where:
bonds (distance) C4'-P energy: -23.496
bonds (distance) P-C4' energy: -24.436
flat angles C4'-P-C4' energy: -33.193
flat angles P-C4'-P energy: -27.647
tors. eta vs tors. theta energy: -45.835
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: 3
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -463.391157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.391157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.271727 (E_RNA)
where:
Base-Base interactions energy: -334.430
where: short stacking energy: -117.311
Base-Backbone interact. energy: 1.411
local terms energy: -136.545692
where:
bonds (distance) C4'-P energy: -26.711
bonds (distance) P-C4' energy: -26.024
flat angles C4'-P-C4' energy: -26.982
flat angles P-C4'-P energy: -24.153
tors. eta vs tors. theta energy: -32.676
Dist. restrs. and SS energy: 4.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -501.068339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.068339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.207845 (E_RNA)
where:
Base-Base interactions energy: -358.839
where: short stacking energy: -133.430
Base-Backbone interact. energy: -0.035
local terms energy: -143.647228
where:
bonds (distance) C4'-P energy: -20.684
bonds (distance) P-C4' energy: -23.797
flat angles C4'-P-C4' energy: -28.812
flat angles P-C4'-P energy: -23.561
tors. eta vs tors. theta energy: -46.793
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -433.066796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.066796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.545831 (E_RNA)
where:
Base-Base interactions energy: -311.547
where: short stacking energy: -110.642
Base-Backbone interact. energy: 4.053
local terms energy: -127.051416
where:
bonds (distance) C4'-P energy: -24.595
bonds (distance) P-C4' energy: -24.574
flat angles C4'-P-C4' energy: -27.678
flat angles P-C4'-P energy: -18.458
tors. eta vs tors. theta energy: -31.747
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: 6
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -426.319168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.319168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.055361 (E_RNA)
where:
Base-Base interactions energy: -306.728
where: short stacking energy: -112.560
Base-Backbone interact. energy: -0.280
local terms energy: -122.047378
where:
bonds (distance) C4'-P energy: -27.089
bonds (distance) P-C4' energy: -21.512
flat angles C4'-P-C4' energy: -29.182
flat angles P-C4'-P energy: -11.846
tors. eta vs tors. theta energy: -32.419
Dist. restrs. and SS energy: 2.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -559.534415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.534415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.905947 (E_RNA)
where:
Base-Base interactions energy: -389.758
where: short stacking energy: -150.441
Base-Backbone interact. energy: -0.003
local terms energy: -170.144629
where:
bonds (distance) C4'-P energy: -30.281
bonds (distance) P-C4' energy: -31.568
flat angles C4'-P-C4' energy: -31.424
flat angles P-C4'-P energy: -26.182
tors. eta vs tors. theta energy: -50.690
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -537.431161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.431161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.760345 (E_RNA)
where:
Base-Base interactions energy: -388.635
where: short stacking energy: -148.155
Base-Backbone interact. energy: -0.393
local terms energy: -148.731991
where:
bonds (distance) C4'-P energy: -27.552
bonds (distance) P-C4' energy: -29.269
flat angles C4'-P-C4' energy: -26.698
flat angles P-C4'-P energy: -22.687
tors. eta vs tors. theta energy: -42.527
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: 3, replica: 7
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -527.279918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.279918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.455095 (E_RNA)
where:
Base-Base interactions energy: -375.674
where: short stacking energy: -146.454
Base-Backbone interact. energy: -0.075
local terms energy: -152.867976
where:
bonds (distance) C4'-P energy: -20.099
bonds (distance) P-C4' energy: -27.693
flat angles C4'-P-C4' energy: -30.049
flat angles P-C4'-P energy: -25.881
tors. eta vs tors. theta energy: -49.146
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -542.863401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.863401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.042778 (E_RNA)
where:
Base-Base interactions energy: -381.391
where: short stacking energy: -147.736
Base-Backbone interact. energy: -0.005
local terms energy: -161.647074
where:
bonds (distance) C4'-P energy: -26.982
bonds (distance) P-C4' energy: -30.770
flat angles C4'-P-C4' energy: -32.937
flat angles P-C4'-P energy: -24.154
tors. eta vs tors. theta energy: -46.804
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: 5
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -526.851299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.851299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.164277 (E_RNA)
where:
Base-Base interactions energy: -383.982
where: short stacking energy: -142.415
Base-Backbone interact. energy: -0.090
local terms energy: -143.093254
where:
bonds (distance) C4'-P energy: -26.424
bonds (distance) P-C4' energy: -20.217
flat angles C4'-P-C4' energy: -30.972
flat angles P-C4'-P energy: -21.260
tors. eta vs tors. theta energy: -44.220
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -510.315769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.315769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.792678 (E_RNA)
where:
Base-Base interactions energy: -361.403
where: short stacking energy: -141.670
Base-Backbone interact. energy: -0.333
local terms energy: -149.056471
where:
bonds (distance) C4'-P energy: -28.088
bonds (distance) P-C4' energy: -28.614
flat angles C4'-P-C4' energy: -30.879
flat angles P-C4'-P energy: -17.118
tors. eta vs tors. theta energy: -44.358
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: 4
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -509.793545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.793545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.252079 (E_RNA)
where:
Base-Base interactions energy: -368.014
where: short stacking energy: -143.518
Base-Backbone interact. energy: 0.867
local terms energy: -143.105694
where:
bonds (distance) C4'-P energy: -20.534
bonds (distance) P-C4' energy: -24.646
flat angles C4'-P-C4' energy: -29.358
flat angles P-C4'-P energy: -21.039
tors. eta vs tors. theta energy: -47.529
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: 3
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -452.250142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.250142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.109519 (E_RNA)
where:
Base-Base interactions energy: -337.014
where: short stacking energy: -133.054
Base-Backbone interact. energy: 3.271
local terms energy: -119.913392
where:
bonds (distance) C4'-P energy: -23.055
bonds (distance) P-C4' energy: -5.308
flat angles C4'-P-C4' energy: -31.856
flat angles P-C4'-P energy: -19.813
tors. eta vs tors. theta energy: -39.882
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -451.824528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.824528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.786590 (E_RNA)
where:
Base-Base interactions energy: -323.183
where: short stacking energy: -126.151
Base-Backbone interact. energy: -0.272
local terms energy: -131.331725
where:
bonds (distance) C4'-P energy: -24.330
bonds (distance) P-C4' energy: -29.307
flat angles C4'-P-C4' energy: -26.472
flat angles P-C4'-P energy: -13.940
tors. eta vs tors. theta energy: -37.283
Dist. restrs. and SS energy: 2.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -405.898391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.898391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.200313 (E_RNA)
where:
Base-Base interactions energy: -291.165
where: short stacking energy: -108.133
Base-Backbone interact. energy: 5.221
local terms energy: -122.255425
where:
bonds (distance) C4'-P energy: -18.050
bonds (distance) P-C4' energy: -25.141
flat angles C4'-P-C4' energy: -29.805
flat angles P-C4'-P energy: -18.833
tors. eta vs tors. theta energy: -30.427
Dist. restrs. and SS energy: 2.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -559.362870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.362870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.721981 (E_RNA)
where:
Base-Base interactions energy: -402.050
where: short stacking energy: -155.437
Base-Backbone interact. energy: -0.160
local terms energy: -157.512501
where:
bonds (distance) C4'-P energy: -28.446
bonds (distance) P-C4' energy: -22.824
flat angles C4'-P-C4' energy: -33.290
flat angles P-C4'-P energy: -23.892
tors. eta vs tors. theta energy: -49.060
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -549.179504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.179504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.499098 (E_RNA)
where:
Base-Base interactions energy: -388.970
where: short stacking energy: -153.194
Base-Backbone interact. energy: -0.001
local terms energy: -161.895604
where:
bonds (distance) C4'-P energy: -26.148
bonds (distance) P-C4' energy: -28.748
flat angles C4'-P-C4' energy: -33.674
flat angles P-C4'-P energy: -23.107
tors. eta vs tors. theta energy: -50.219
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -543.693986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.693986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.734093 (E_RNA)
where:
Base-Base interactions energy: -392.503
where: short stacking energy: -148.163
Base-Backbone interact. energy: -0.009
local terms energy: -151.347994
where:
bonds (distance) C4'-P energy: -20.523
bonds (distance) P-C4' energy: -26.539
flat angles C4'-P-C4' energy: -31.753
flat angles P-C4'-P energy: -21.967
tors. eta vs tors. theta energy: -50.566
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -534.455946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.455946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.636956 (E_RNA)
where:
Base-Base interactions energy: -386.278
where: short stacking energy: -144.869
Base-Backbone interact. energy: -0.786
local terms energy: -147.573292
where:
bonds (distance) C4'-P energy: -21.080
bonds (distance) P-C4' energy: -23.266
flat angles C4'-P-C4' energy: -32.526
flat angles P-C4'-P energy: -24.488
tors. eta vs tors. theta energy: -46.213
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: 5, replica: 1
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -518.864117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.864117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.116980 (E_RNA)
where:
Base-Base interactions energy: -372.299
where: short stacking energy: -141.423
Base-Backbone interact. energy: -0.045
local terms energy: -147.582092
where:
bonds (distance) C4'-P energy: -19.291
bonds (distance) P-C4' energy: -29.164
flat angles C4'-P-C4' energy: -34.704
flat angles P-C4'-P energy: -20.790
tors. eta vs tors. theta energy: -43.633
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -526.526939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.526939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.760989 (E_RNA)
where:
Base-Base interactions energy: -382.669
where: short stacking energy: -147.635
Base-Backbone interact. energy: -0.184
local terms energy: -144.022420
where:
bonds (distance) C4'-P energy: -24.093
bonds (distance) P-C4' energy: -21.361
flat angles C4'-P-C4' energy: -30.258
flat angles P-C4'-P energy: -21.321
tors. eta vs tors. theta energy: -46.988
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -510.914813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.914813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.175913 (E_RNA)
where:
Base-Base interactions energy: -373.354
where: short stacking energy: -140.216
Base-Backbone interact. energy: -0.332
local terms energy: -137.489540
where:
bonds (distance) C4'-P energy: -14.469
bonds (distance) P-C4' energy: -23.764
flat angles C4'-P-C4' energy: -32.089
flat angles P-C4'-P energy: -22.051
tors. eta vs tors. theta energy: -45.117
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -452.016879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.016879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.896341 (E_RNA)
where:
Base-Base interactions energy: -323.771
where: short stacking energy: -108.949
Base-Backbone interact. energy: 1.301
local terms energy: -130.426054
where:
bonds (distance) C4'-P energy: -30.938
bonds (distance) P-C4' energy: -26.735
flat angles C4'-P-C4' energy: -25.808
flat angles P-C4'-P energy: -14.911
tors. eta vs tors. theta energy: -32.033
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: 3
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -442.357811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.357811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.346159 (E_RNA)
where:
Base-Base interactions energy: -318.661
where: short stacking energy: -121.514
Base-Backbone interact. energy: 3.012
local terms energy: -129.763643
where:
bonds (distance) C4'-P energy: -23.335
bonds (distance) P-C4' energy: -25.401
flat angles C4'-P-C4' energy: -30.689
flat angles P-C4'-P energy: -16.531
tors. eta vs tors. theta energy: -33.808
Dist. restrs. and SS energy: 2.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -421.352383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.352383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.837435 (E_RNA)
where:
Base-Base interactions energy: -310.067
where: short stacking energy: -115.729
Base-Backbone interact. energy: 0.407
local terms energy: -114.177627
where:
bonds (distance) C4'-P energy: -21.308
bonds (distance) P-C4' energy: -28.281
flat angles C4'-P-C4' energy: -20.064
flat angles P-C4'-P energy: -13.342
tors. eta vs tors. theta energy: -31.183
Dist. restrs. and SS energy: 2.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -559.589973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.589973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.886176 (E_RNA)
where:
Base-Base interactions energy: -393.770
where: short stacking energy: -153.346
Base-Backbone interact. energy: -0.001
local terms energy: -166.637105
where:
bonds (distance) C4'-P energy: -32.406
bonds (distance) P-C4' energy: -22.337
flat angles C4'-P-C4' energy: -35.729
flat angles P-C4'-P energy: -25.104
tors. eta vs tors. theta energy: -51.062
Dist. restrs. and SS energy: 0.296 (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: 9
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -555.515128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.515128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.591070 (E_RNA)
where:
Base-Base interactions energy: -395.607
where: short stacking energy: -157.002
Base-Backbone interact. energy: -0.001
local terms energy: -159.982915
where:
bonds (distance) C4'-P energy: -21.995
bonds (distance) P-C4' energy: -27.840
flat angles C4'-P-C4' energy: -34.300
flat angles P-C4'-P energy: -24.687
tors. eta vs tors. theta energy: -51.161
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: 3, replica: 5
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -543.316485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.316485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.503151 (E_RNA)
where:
Base-Base interactions energy: -386.066
where: short stacking energy: -148.749
Base-Backbone interact. energy: -0.643
local terms energy: -156.794632
where:
bonds (distance) C4'-P energy: -29.107
bonds (distance) P-C4' energy: -25.903
flat angles C4'-P-C4' energy: -31.062
flat angles P-C4'-P energy: -23.161
tors. eta vs tors. theta energy: -47.562
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: 70
Temperature: 1.050000
Total energy: -521.217019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.217019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.823519 (E_RNA)
where:
Base-Base interactions energy: -380.222
where: short stacking energy: -150.506
Base-Backbone interact. energy: -0.655
local terms energy: -140.946746
where:
bonds (distance) C4'-P energy: -22.259
bonds (distance) P-C4' energy: -21.711
flat angles C4'-P-C4' energy: -27.680
flat angles P-C4'-P energy: -22.019
tors. eta vs tors. theta energy: -47.278
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: 8
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -522.156345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.156345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.323978 (E_RNA)
where:
Base-Base interactions energy: -366.887
where: short stacking energy: -136.881
Base-Backbone interact. energy: -0.059
local terms energy: -155.377455
where:
bonds (distance) C4'-P energy: -27.874
bonds (distance) P-C4' energy: -33.483
flat angles C4'-P-C4' energy: -28.230
flat angles P-C4'-P energy: -20.892
tors. eta vs tors. theta energy: -44.898
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -518.657012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.657012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.274817 (E_RNA)
where:
Base-Base interactions energy: -365.187
where: short stacking energy: -144.887
Base-Backbone interact. energy: -0.264
local terms energy: -154.250145
where:
bonds (distance) C4'-P energy: -29.451
bonds (distance) P-C4' energy: -26.744
flat angles C4'-P-C4' energy: -31.605
flat angles P-C4'-P energy: -18.497
tors. eta vs tors. theta energy: -47.953
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -508.095764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.095764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.513870 (E_RNA)
where:
Base-Base interactions energy: -368.653
where: short stacking energy: -147.669
Base-Backbone interact. energy: -0.001
local terms energy: -139.859326
where:
bonds (distance) C4'-P energy: -26.606
bonds (distance) P-C4' energy: -20.720
flat angles C4'-P-C4' energy: -25.782
flat angles P-C4'-P energy: -19.148
tors. eta vs tors. theta energy: -47.603
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -445.407631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.407631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.871920 (E_RNA)
where:
Base-Base interactions energy: -319.030
where: short stacking energy: -115.006
Base-Backbone interact. energy: 1.409
local terms energy: -131.250174
where:
bonds (distance) C4'-P energy: -23.522
bonds (distance) P-C4' energy: -28.710
flat angles C4'-P-C4' energy: -25.934
flat angles P-C4'-P energy: -21.668
tors. eta vs tors. theta energy: -31.416
Dist. restrs. and SS energy: 3.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -412.278475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.278475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.979672 (E_RNA)
where:
Base-Base interactions energy: -300.531
where: short stacking energy: -103.263
Base-Backbone interact. energy: 1.402
local terms energy: -115.850067
where:
bonds (distance) C4'-P energy: -21.308
bonds (distance) P-C4' energy: -25.005
flat angles C4'-P-C4' energy: -26.668
flat angles P-C4'-P energy: -13.758
tors. eta vs tors. theta energy: -29.111
Dist. restrs. and SS energy: 2.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -398.536011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.536011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.768733 (E_RNA)
where:
Base-Base interactions energy: -291.983
where: short stacking energy: -111.351
Base-Backbone interact. energy: -0.412
local terms energy: -110.650001
where:
bonds (distance) C4'-P energy: -16.059
bonds (distance) P-C4' energy: -29.772
flat angles C4'-P-C4' energy: -21.084
flat angles P-C4'-P energy: -15.700
tors. eta vs tors. theta energy: -28.035
Dist. restrs. and SS energy: 4.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -566.564556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.564556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.870690 (E_RNA)
where:
Base-Base interactions energy: -402.828
where: short stacking energy: -156.018
Base-Backbone interact. energy: -0.003
local terms energy: -164.039785
where:
bonds (distance) C4'-P energy: -28.785
bonds (distance) P-C4' energy: -27.114
flat angles C4'-P-C4' energy: -33.313
flat angles P-C4'-P energy: -24.681
tors. eta vs tors. theta energy: -50.147
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: 5
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -545.085788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.085788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.243155 (E_RNA)
where:
Base-Base interactions energy: -378.844
where: short stacking energy: -146.347
Base-Backbone interact. energy: -0.000
local terms energy: -166.398371
where:
bonds (distance) C4'-P energy: -26.699
bonds (distance) P-C4' energy: -31.624
flat angles C4'-P-C4' energy: -32.389
flat angles P-C4'-P energy: -26.503
tors. eta vs tors. theta energy: -49.183
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: 3, replica: 9
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -533.376518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.376518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.692220 (E_RNA)
where:
Base-Base interactions energy: -384.107
where: short stacking energy: -153.181
Base-Backbone interact. energy: -0.021
local terms energy: -149.863486
where:
bonds (distance) C4'-P energy: -28.592
bonds (distance) P-C4' energy: -26.203
flat angles C4'-P-C4' energy: -24.685
flat angles P-C4'-P energy: -24.159
tors. eta vs tors. theta energy: -46.225
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -514.891529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.891529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.929839 (E_RNA)
where:
Base-Base interactions energy: -370.789
where: short stacking energy: -141.299
Base-Backbone interact. energy: -0.003
local terms energy: -148.692301
where:
bonds (distance) C4'-P energy: -23.452
bonds (distance) P-C4' energy: -32.178
flat angles C4'-P-C4' energy: -27.280
flat angles P-C4'-P energy: -23.147
tors. eta vs tors. theta energy: -42.636
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.554 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -517.449045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.449045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.676059 (E_RNA)
where:
Base-Base interactions energy: -374.880
where: short stacking energy: -136.116
Base-Backbone interact. energy: -0.015
local terms energy: -142.781290
where:
bonds (distance) C4'-P energy: -16.401
bonds (distance) P-C4' energy: -29.543
flat angles C4'-P-C4' energy: -32.074
flat angles P-C4'-P energy: -22.335
tors. eta vs tors. theta energy: -42.429
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: 6, replica: 4
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -524.467336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.467336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.616449 (E_RNA)
where:
Base-Base interactions energy: -374.940
where: short stacking energy: -142.535
Base-Backbone interact. energy: -0.050
local terms energy: -149.626614
where:
bonds (distance) C4'-P energy: -24.153
bonds (distance) P-C4' energy: -32.428
flat angles C4'-P-C4' energy: -31.223
flat angles P-C4'-P energy: -18.299
tors. eta vs tors. theta energy: -43.524
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: 7, replica: 1
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -514.020115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.020115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.311045 (E_RNA)
where:
Base-Base interactions energy: -372.247
where: short stacking energy: -144.022
Base-Backbone interact. energy: -0.001
local terms energy: -142.063110
where:
bonds (distance) C4'-P energy: -30.384
bonds (distance) P-C4' energy: -19.936
flat angles C4'-P-C4' energy: -26.451
flat angles P-C4'-P energy: -18.743
tors. eta vs tors. theta energy: -46.548
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: 8, replica: 10
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -411.659201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.659201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.168556 (E_RNA)
where:
Base-Base interactions energy: -298.383
where: short stacking energy: -111.104
Base-Backbone interact. energy: -0.494
local terms energy: -117.291370
where:
bonds (distance) C4'-P energy: -26.716
bonds (distance) P-C4' energy: -19.303
flat angles C4'-P-C4' energy: -25.225
flat angles P-C4'-P energy: -14.580
tors. eta vs tors. theta energy: -31.468
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: 9, replica: 6
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -448.354683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.354683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.280091 (E_RNA)
where:
Base-Base interactions energy: -328.906
where: short stacking energy: -118.563
Base-Backbone interact. energy: -0.729
local terms energy: -119.644967
where:
bonds (distance) C4'-P energy: -14.633
bonds (distance) P-C4' energy: -24.409
flat angles C4'-P-C4' energy: -24.909
flat angles P-C4'-P energy: -19.451
tors. eta vs tors. theta energy: -36.242
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: 10, replica: 3
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -387.705408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.705408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.693786 (E_RNA)
where:
Base-Base interactions energy: -266.506
where: short stacking energy: -96.340
Base-Backbone interact. energy: -0.353
local terms energy: -125.265198
where:
bonds (distance) C4'-P energy: -28.603
bonds (distance) P-C4' energy: -22.737
flat angles C4'-P-C4' energy: -23.703
flat angles P-C4'-P energy: -19.006
tors. eta vs tors. theta energy: -31.216
Dist. restrs. and SS energy: 1.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.430 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -549.964822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.964822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.073769 (E_RNA)
where:
Base-Base interactions energy: -389.551
where: short stacking energy: -148.398
Base-Backbone interact. energy: -0.002
local terms energy: -160.521252
where:
bonds (distance) C4'-P energy: -30.286
bonds (distance) P-C4' energy: -24.665
flat angles C4'-P-C4' energy: -33.192
flat angles P-C4'-P energy: -24.423
tors. eta vs tors. theta energy: -47.954
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: 2, replica: 7
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -552.986466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.986466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.059681 (E_RNA)
where:
Base-Base interactions energy: -395.123
where: short stacking energy: -151.569
Base-Backbone interact. energy: -0.280
local terms energy: -157.657239
where:
bonds (distance) C4'-P energy: -29.276
bonds (distance) P-C4' energy: -23.396
flat angles C4'-P-C4' energy: -27.835
flat angles P-C4'-P energy: -26.685
tors. eta vs tors. theta energy: -50.465
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -527.133780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.133780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.538136 (E_RNA)
where:
Base-Base interactions energy: -380.424
where: short stacking energy: -142.106
Base-Backbone interact. energy: -0.522
local terms energy: -146.893943
where:
bonds (distance) C4'-P energy: -22.300
bonds (distance) P-C4' energy: -28.159
flat angles C4'-P-C4' energy: -32.763
flat angles P-C4'-P energy: -20.921
tors. eta vs tors. theta energy: -42.750
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -533.861211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.861211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.335496 (E_RNA)
where:
Base-Base interactions energy: -383.742
where: short stacking energy: -147.875
Base-Backbone interact. energy: -0.120
local terms energy: -150.474354
where:
bonds (distance) C4'-P energy: -28.246
bonds (distance) P-C4' energy: -29.658
flat angles C4'-P-C4' energy: -29.419
flat angles P-C4'-P energy: -19.082
tors. eta vs tors. theta energy: -44.070
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: 4
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -518.248156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.248156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.845158 (E_RNA)
where:
Base-Base interactions energy: -369.955
where: short stacking energy: -147.969
Base-Backbone interact. energy: -0.299
local terms energy: -148.591575
where:
bonds (distance) C4'-P energy: -24.269
bonds (distance) P-C4' energy: -19.008
flat angles C4'-P-C4' energy: -32.096
flat angles P-C4'-P energy: -24.196
tors. eta vs tors. theta energy: -49.022
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: 8
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -505.011567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.011567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.102166 (E_RNA)
where:
Base-Base interactions energy: -371.252
where: short stacking energy: -143.084
Base-Backbone interact. energy: -0.285
local terms energy: -136.054545
where:
bonds (distance) C4'-P energy: -27.704
bonds (distance) P-C4' energy: -25.811
flat angles C4'-P-C4' energy: -21.697
flat angles P-C4'-P energy: -19.660
tors. eta vs tors. theta energy: -41.182
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.489 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -443.563272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.563272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.610709 (E_RNA)
where:
Base-Base interactions energy: -322.790
where: short stacking energy: -114.507
Base-Backbone interact. energy: 2.411
local terms energy: -125.232069
where:
bonds (distance) C4'-P energy: -26.181
bonds (distance) P-C4' energy: -23.206
flat angles C4'-P-C4' energy: -29.517
flat angles P-C4'-P energy: -21.113
tors. eta vs tors. theta energy: -25.215
Dist. restrs. and SS energy: 2.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -488.869660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.869660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.163527 (E_RNA)
where:
Base-Base interactions energy: -348.451
where: short stacking energy: -133.122
Base-Backbone interact. energy: -0.078
local terms energy: -140.634266
where:
bonds (distance) C4'-P energy: -25.180
bonds (distance) P-C4' energy: -28.534
flat angles C4'-P-C4' energy: -23.757
flat angles P-C4'-P energy: -21.865
tors. eta vs tors. theta energy: -41.299
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: 9, replica: 6
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -433.680521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.680521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.211645 (E_RNA)
where:
Base-Base interactions energy: -326.675
where: short stacking energy: -116.913
Base-Backbone interact. energy: 1.062
local terms energy: -110.598058
where:
bonds (distance) C4'-P energy: -23.435
bonds (distance) P-C4' energy: -20.795
flat angles C4'-P-C4' energy: -17.952
flat angles P-C4'-P energy: -18.438
tors. eta vs tors. theta energy: -29.978
Dist. restrs. and SS energy: 2.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -369.773424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.773424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.298361 (E_RNA)
where:
Base-Base interactions energy: -277.651
where: short stacking energy: -94.187
Base-Backbone interact. energy: -0.261
local terms energy: -96.385795
where:
bonds (distance) C4'-P energy: -14.983
bonds (distance) P-C4' energy: -21.828
flat angles C4'-P-C4' energy: -23.883
flat angles P-C4'-P energy: -8.416
tors. eta vs tors. theta energy: -27.276
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: 1, replica: 5
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -565.592059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.592059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.700177 (E_RNA)
where:
Base-Base interactions energy: -399.911
where: short stacking energy: -156.496
Base-Backbone interact. energy: -0.005
local terms energy: -165.784529
where:
bonds (distance) C4'-P energy: -24.300
bonds (distance) P-C4' energy: -29.460
flat angles C4'-P-C4' energy: -33.546
flat angles P-C4'-P energy: -25.781
tors. eta vs tors. theta energy: -52.698
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -549.280945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.280945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.436410 (E_RNA)
where:
Base-Base interactions energy: -391.926
where: short stacking energy: -151.756
Base-Backbone interact. energy: -0.041
local terms energy: -157.664139
where:
bonds (distance) C4'-P energy: -18.457
bonds (distance) P-C4' energy: -31.803
flat angles C4'-P-C4' energy: -32.358
flat angles P-C4'-P energy: -24.483
tors. eta vs tors. theta energy: -50.563
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -533.455005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.455005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.979538 (E_RNA)
where:
Base-Base interactions energy: -381.379
where: short stacking energy: -143.883
Base-Backbone interact. energy: -0.195
local terms energy: -152.406415
where:
bonds (distance) C4'-P energy: -26.041
bonds (distance) P-C4' energy: -28.473
flat angles C4'-P-C4' energy: -29.408
flat angles P-C4'-P energy: -24.047
tors. eta vs tors. theta energy: -44.437
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: 4, replica: 4
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -528.639979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.639979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.925890 (E_RNA)
where:
Base-Base interactions energy: -377.892
where: short stacking energy: -137.395
Base-Backbone interact. energy: -0.283
local terms energy: -150.750712
where:
bonds (distance) C4'-P energy: -21.473
bonds (distance) P-C4' energy: -28.645
flat angles C4'-P-C4' energy: -32.234
flat angles P-C4'-P energy: -24.784
tors. eta vs tors. theta energy: -43.615
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: 73
Temperature: 1.100000
Total energy: -532.492812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.492812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.973580 (E_RNA)
where:
Base-Base interactions energy: -379.929
where: short stacking energy: -140.920
Base-Backbone interact. energy: -0.053
local terms energy: -152.991680
where:
bonds (distance) C4'-P energy: -24.523
bonds (distance) P-C4' energy: -27.526
flat angles C4'-P-C4' energy: -28.978
flat angles P-C4'-P energy: -23.732
tors. eta vs tors. theta energy: -48.232
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -524.384604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.384604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.603697 (E_RNA)
where:
Base-Base interactions energy: -379.841
where: short stacking energy: -143.937
Base-Backbone interact. energy: -0.146
local terms energy: -145.448403
where:
bonds (distance) C4'-P energy: -22.821
bonds (distance) P-C4' energy: -24.195
flat angles C4'-P-C4' energy: -30.027
flat angles P-C4'-P energy: -23.019
tors. eta vs tors. theta energy: -45.387
Dist. restrs. and SS energy: 0.219 (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: 10
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -451.612176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.612176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.638063 (E_RNA)
where:
Base-Base interactions energy: -332.277
where: short stacking energy: -122.731
Base-Backbone interact. energy: -0.519
local terms energy: -124.842148
where:
bonds (distance) C4'-P energy: -25.243
bonds (distance) P-C4' energy: -22.059
flat angles C4'-P-C4' energy: -26.550
flat angles P-C4'-P energy: -18.543
tors. eta vs tors. theta energy: -32.447
Dist. restrs. and SS energy: 6.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -513.617841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.617841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.082222 (E_RNA)
where:
Base-Base interactions energy: -372.034
where: short stacking energy: -144.632
Base-Backbone interact. energy: -0.024
local terms energy: -144.665603
where:
bonds (distance) C4'-P energy: -24.209
bonds (distance) P-C4' energy: -22.853
flat angles C4'-P-C4' energy: -28.696
flat angles P-C4'-P energy: -22.916
tors. eta vs tors. theta energy: -45.992
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.641 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -438.621838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.621838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.286797 (E_RNA)
where:
Base-Base interactions energy: -315.810
where: short stacking energy: -114.731
Base-Backbone interact. energy: 0.554
local terms energy: -126.030872
where:
bonds (distance) C4'-P energy: -24.786
bonds (distance) P-C4' energy: -17.444
flat angles C4'-P-C4' energy: -29.154
flat angles P-C4'-P energy: -19.470
tors. eta vs tors. theta energy: -35.176
Dist. restrs. and SS energy: 2.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -364.856828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.856828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.383201 (E_RNA)
where:
Base-Base interactions energy: -261.187
where: short stacking energy: -102.117
Base-Backbone interact. energy: 0.863
local terms energy: -113.059176
where:
bonds (distance) C4'-P energy: -25.192
bonds (distance) P-C4' energy: -30.207
flat angles C4'-P-C4' energy: -18.340
flat angles P-C4'-P energy: -14.270
tors. eta vs tors. theta energy: -25.051
Dist. restrs. and SS energy: 8.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -557.826491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.826491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.915052 (E_RNA)
where:
Base-Base interactions energy: -396.703
where: short stacking energy: -153.949
Base-Backbone interact. energy: -0.042
local terms energy: -161.170233
where:
bonds (distance) C4'-P energy: -25.762
bonds (distance) P-C4' energy: -31.165
flat angles C4'-P-C4' energy: -31.659
flat angles P-C4'-P energy: -26.768
tors. eta vs tors. theta energy: -45.815
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -548.368367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.368367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.537507 (E_RNA)
where:
Base-Base interactions energy: -390.581
where: short stacking energy: -151.479
Base-Backbone interact. energy: -0.001
local terms energy: -157.955837
where:
bonds (distance) C4'-P energy: -23.900
bonds (distance) P-C4' energy: -29.882
flat angles C4'-P-C4' energy: -32.076
flat angles P-C4'-P energy: -24.749
tors. eta vs tors. theta energy: -47.348
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: 4
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -542.625835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.625835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.693557 (E_RNA)
where:
Base-Base interactions energy: -390.708
where: short stacking energy: -152.709
Base-Backbone interact. energy: -0.607
local terms energy: -151.378897
where:
bonds (distance) C4'-P energy: -30.386
bonds (distance) P-C4' energy: -22.141
flat angles C4'-P-C4' energy: -29.963
flat angles P-C4'-P energy: -20.493
tors. eta vs tors. theta energy: -48.396
Dist. restrs. and SS energy: 0.068 (S_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: 74
Temperature: 1.050000
Total energy: -524.978206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.978206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.301833 (E_RNA)
where:
Base-Base interactions energy: -376.209
where: short stacking energy: -143.181
Base-Backbone interact. energy: -0.179
local terms energy: -148.913113
where:
bonds (distance) C4'-P energy: -21.868
bonds (distance) P-C4' energy: -30.581
flat angles C4'-P-C4' energy: -31.643
flat angles P-C4'-P energy: -20.786
tors. eta vs tors. theta energy: -44.034
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: 5, replica: 8
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -524.149906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.149906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.467676 (E_RNA)
where:
Base-Base interactions energy: -373.392
where: short stacking energy: -144.076
Base-Backbone interact. energy: -0.007
local terms energy: -151.068610
where:
bonds (distance) C4'-P energy: -27.933
bonds (distance) P-C4' energy: -26.182
flat angles C4'-P-C4' energy: -27.193
flat angles P-C4'-P energy: -20.829
tors. eta vs tors. theta energy: -48.932
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -528.215000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.215000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.469804 (E_RNA)
where:
Base-Base interactions energy: -370.886
where: short stacking energy: -136.721
Base-Backbone interact. energy: -0.668
local terms energy: -156.915739
where:
bonds (distance) C4'-P energy: -28.014
bonds (distance) P-C4' energy: -28.567
flat angles C4'-P-C4' energy: -31.969
flat angles P-C4'-P energy: -24.458
tors. eta vs tors. theta energy: -43.908
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: 1
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -501.333376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.333376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.746394 (E_RNA)
where:
Base-Base interactions energy: -364.908
where: short stacking energy: -135.325
Base-Backbone interact. energy: -0.002
local terms energy: -136.836042
where:
bonds (distance) C4'-P energy: -23.199
bonds (distance) P-C4' energy: -22.564
flat angles C4'-P-C4' energy: -30.709
flat angles P-C4'-P energy: -15.709
tors. eta vs tors. theta energy: -44.655
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -452.935656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.935656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.020884 (E_RNA)
where:
Base-Base interactions energy: -343.001
where: short stacking energy: -128.416
Base-Backbone interact. energy: 2.294
local terms energy: -113.313771
where:
bonds (distance) C4'-P energy: -20.565
bonds (distance) P-C4' energy: -15.453
flat angles C4'-P-C4' energy: -32.238
flat angles P-C4'-P energy: -9.420
tors. eta vs tors. theta energy: -35.637
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: 9, replica: 6
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -430.586526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.586526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.718426 (E_RNA)
where:
Base-Base interactions energy: -306.144
where: short stacking energy: -114.820
Base-Backbone interact. energy: -0.094
local terms energy: -126.480833
where:
bonds (distance) C4'-P energy: -27.187
bonds (distance) P-C4' energy: -24.585
flat angles C4'-P-C4' energy: -16.925
flat angles P-C4'-P energy: -16.521
tors. eta vs tors. theta energy: -41.263
Dist. restrs. and SS energy: 2.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -365.490129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.490129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.124293 (E_RNA)
where:
Base-Base interactions energy: -265.671
where: short stacking energy: -83.735
Base-Backbone interact. energy: 0.150
local terms energy: -107.603327
where:
bonds (distance) C4'-P energy: -25.555
bonds (distance) P-C4' energy: -25.943
flat angles C4'-P-C4' energy: -14.622
flat angles P-C4'-P energy: -16.523
tors. eta vs tors. theta energy: -24.960
Dist. restrs. and SS energy: 7.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -559.956707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.956707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.174282 (E_RNA)
where:
Base-Base interactions energy: -389.817
where: short stacking energy: -160.919
Base-Backbone interact. energy: -0.042
local terms energy: -170.314847
where:
bonds (distance) C4'-P energy: -29.492
bonds (distance) P-C4' energy: -32.417
flat angles C4'-P-C4' energy: -32.444
flat angles P-C4'-P energy: -24.759
tors. eta vs tors. theta energy: -51.203
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: 7
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -551.768657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.768657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.954171 (E_RNA)
where:
Base-Base interactions energy: -386.377
where: short stacking energy: -153.220
Base-Backbone interact. energy: -0.081
local terms energy: -165.495372
where:
bonds (distance) C4'-P energy: -31.375
bonds (distance) P-C4' energy: -25.417
flat angles C4'-P-C4' energy: -34.024
flat angles P-C4'-P energy: -27.947
tors. eta vs tors. theta energy: -46.733
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: 3, replica: 4
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -545.249736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.249736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.723227 (E_RNA)
where:
Base-Base interactions energy: -385.994
where: short stacking energy: -149.007
Base-Backbone interact. energy: -0.003
local terms energy: -159.726123
where:
bonds (distance) C4'-P energy: -27.534
bonds (distance) P-C4' energy: -24.111
flat angles C4'-P-C4' energy: -32.518
flat angles P-C4'-P energy: -25.890
tors. eta vs tors. theta energy: -49.673
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: 2
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -519.898981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.898981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.158731 (E_RNA)
where:
Base-Base interactions energy: -370.548
where: short stacking energy: -141.457
Base-Backbone interact. energy: -0.050
local terms energy: -149.560673
where:
bonds (distance) C4'-P energy: -21.387
bonds (distance) P-C4' energy: -32.204
flat angles C4'-P-C4' energy: -30.250
flat angles P-C4'-P energy: -19.808
tors. eta vs tors. theta energy: -45.912
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: 5, replica: 8
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -515.048327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.048327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.756112 (E_RNA)
where:
Base-Base interactions energy: -370.478
where: short stacking energy: -134.498
Base-Backbone interact. energy: -0.077
local terms energy: -146.255247
where:
bonds (distance) C4'-P energy: -20.870
bonds (distance) P-C4' energy: -29.161
flat angles C4'-P-C4' energy: -29.910
flat angles P-C4'-P energy: -21.303
tors. eta vs tors. theta energy: -45.011
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -519.238802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.238802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.802879 (E_RNA)
where:
Base-Base interactions energy: -375.929
where: short stacking energy: -143.367
Base-Backbone interact. energy: 0.329
local terms energy: -144.203646
where:
bonds (distance) C4'-P energy: -25.695
bonds (distance) P-C4' energy: -14.556
flat angles C4'-P-C4' energy: -31.852
flat angles P-C4'-P energy: -26.251
tors. eta vs tors. theta energy: -45.850
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: 7, replica: 9
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -513.101386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.101386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.791631 (E_RNA)
where:
Base-Base interactions energy: -368.052
where: short stacking energy: -141.469
Base-Backbone interact. energy: -0.488
local terms energy: -145.251335
where:
bonds (distance) C4'-P energy: -22.128
bonds (distance) P-C4' energy: -26.140
flat angles C4'-P-C4' energy: -30.500
flat angles P-C4'-P energy: -22.482
tors. eta vs tors. theta energy: -44.001
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: 8, replica: 10
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -449.075852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.075852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.541662 (E_RNA)
where:
Base-Base interactions energy: -337.528
where: short stacking energy: -109.784
Base-Backbone interact. energy: -0.178
local terms energy: -111.836547
where:
bonds (distance) C4'-P energy: -18.248
bonds (distance) P-C4' energy: -20.375
flat angles C4'-P-C4' energy: -28.802
flat angles P-C4'-P energy: -16.856
tors. eta vs tors. theta energy: -27.556
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: 9, replica: 6
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -434.580670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.580670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.422074 (E_RNA)
where:
Base-Base interactions energy: -314.892
where: short stacking energy: -117.106
Base-Backbone interact. energy: 1.088
local terms energy: -123.617693
where:
bonds (distance) C4'-P energy: -20.383
bonds (distance) P-C4' energy: -29.954
flat angles C4'-P-C4' energy: -20.653
flat angles P-C4'-P energy: -21.120
tors. eta vs tors. theta energy: -31.506
Dist. restrs. and SS energy: 2.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -373.183551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.183551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.027872 (E_RNA)
where:
Base-Base interactions energy: -277.745
where: short stacking energy: -96.534
Base-Backbone interact. energy: -0.640
local terms energy: -101.643439
where:
bonds (distance) C4'-P energy: -13.179
bonds (distance) P-C4' energy: -27.594
flat angles C4'-P-C4' energy: -23.619
flat angles P-C4'-P energy: -12.500
tors. eta vs tors. theta energy: -24.752
Dist. restrs. and SS energy: 6.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -555.365425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.365425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.550245 (E_RNA)
where:
Base-Base interactions energy: -396.103
where: short stacking energy: -157.865
Base-Backbone interact. energy: -0.002
local terms energy: -159.445054
where:
bonds (distance) C4'-P energy: -25.423
bonds (distance) P-C4' energy: -24.760
flat angles C4'-P-C4' energy: -34.056
flat angles P-C4'-P energy: -24.326
tors. eta vs tors. theta energy: -50.880
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: 2, replica: 7
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -548.738149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.738149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.929633 (E_RNA)
where:
Base-Base interactions energy: -390.261
where: short stacking energy: -153.979
Base-Backbone interact. energy: -0.585
local terms energy: -158.084198
where:
bonds (distance) C4'-P energy: -28.501
bonds (distance) P-C4' energy: -33.924
flat angles C4'-P-C4' energy: -31.349
flat angles P-C4'-P energy: -18.976
tors. eta vs tors. theta energy: -45.335
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: 3, replica: 2
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -523.261287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.261287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.673725 (E_RNA)
where:
Base-Base interactions energy: -367.675
where: short stacking energy: -142.021
Base-Backbone interact. energy: -0.185
local terms energy: -155.814114
where:
bonds (distance) C4'-P energy: -32.883
bonds (distance) P-C4' energy: -30.847
flat angles C4'-P-C4' energy: -26.599
flat angles P-C4'-P energy: -20.346
tors. eta vs tors. theta energy: -45.139
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -534.159499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.159499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.765733 (E_RNA)
where:
Base-Base interactions energy: -388.204
where: short stacking energy: -155.097
Base-Backbone interact. energy: -0.081
local terms energy: -146.480442
where:
bonds (distance) C4'-P energy: -22.953
bonds (distance) P-C4' energy: -24.798
flat angles C4'-P-C4' energy: -27.967
flat angles P-C4'-P energy: -21.609
tors. eta vs tors. theta energy: -49.154
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: 8
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -512.012218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.012218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.555497 (E_RNA)
where:
Base-Base interactions energy: -372.706
where: short stacking energy: -148.357
Base-Backbone interact. energy: 0.571
local terms energy: -141.421932
where:
bonds (distance) C4'-P energy: -25.211
bonds (distance) P-C4' energy: -24.045
flat angles C4'-P-C4' energy: -27.082
flat angles P-C4'-P energy: -16.179
tors. eta vs tors. theta energy: -48.904
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -517.598096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.598096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.872775 (E_RNA)
where:
Base-Base interactions energy: -373.810
where: short stacking energy: -138.040
Base-Backbone interact. energy: -0.002
local terms energy: -144.291348
where:
bonds (distance) C4'-P energy: -24.493
bonds (distance) P-C4' energy: -27.186
flat angles C4'-P-C4' energy: -25.384
flat angles P-C4'-P energy: -24.023
tors. eta vs tors. theta energy: -43.206
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -501.722393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.722393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.126245 (E_RNA)
where:
Base-Base interactions energy: -360.863
where: short stacking energy: -133.003
Base-Backbone interact. energy: -0.024
local terms energy: -141.239325
where:
bonds (distance) C4'-P energy: -25.403
bonds (distance) P-C4' energy: -24.930
flat angles C4'-P-C4' energy: -30.471
flat angles P-C4'-P energy: -18.677
tors. eta vs tors. theta energy: -41.759
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: 10
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -445.021771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.021771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.596946 (E_RNA)
where:
Base-Base interactions energy: -327.077
where: short stacking energy: -118.027
Base-Backbone interact. energy: -0.394
local terms energy: -121.125945
where:
bonds (distance) C4'-P energy: -19.902
bonds (distance) P-C4' energy: -22.200
flat angles C4'-P-C4' energy: -22.554
flat angles P-C4'-P energy: -19.880
tors. eta vs tors. theta energy: -36.590
Dist. restrs. and SS energy: 3.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -430.685644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.685644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.420598 (E_RNA)
where:
Base-Base interactions energy: -320.133
where: short stacking energy: -110.522
Base-Backbone interact. energy: 2.790
local terms energy: -115.076836
where:
bonds (distance) C4'-P energy: -22.744
bonds (distance) P-C4' energy: -23.331
flat angles C4'-P-C4' energy: -21.771
flat angles P-C4'-P energy: -15.881
tors. eta vs tors. theta energy: -31.351
Dist. restrs. and SS energy: 1.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -371.565353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.565353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.340694 (E_RNA)
where:
Base-Base interactions energy: -264.857
where: short stacking energy: -95.272
Base-Backbone interact. energy: 0.000
local terms energy: -113.483933
where:
bonds (distance) C4'-P energy: -13.399
bonds (distance) P-C4' energy: -27.178
flat angles C4'-P-C4' energy: -27.625
flat angles P-C4'-P energy: -19.160
tors. eta vs tors. theta energy: -26.123
Dist. restrs. and SS energy: 6.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -566.536988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.536988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.634278 (E_RNA)
where:
Base-Base interactions energy: -409.605
where: short stacking energy: -154.913
Base-Backbone interact. energy: -0.011
local terms energy: -157.018668
where:
bonds (distance) C4'-P energy: -26.606
bonds (distance) P-C4' energy: -26.229
flat angles C4'-P-C4' energy: -31.558
flat angles P-C4'-P energy: -24.496
tors. eta vs tors. theta energy: -48.129
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -526.936571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.936571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.158625 (E_RNA)
where:
Base-Base interactions energy: -376.406
where: short stacking energy: -144.980
Base-Backbone interact. energy: -0.068
local terms energy: -150.684979
where:
bonds (distance) C4'-P energy: -23.639
bonds (distance) P-C4' energy: -30.767
flat angles C4'-P-C4' energy: -30.304
flat angles P-C4'-P energy: -19.102
tors. eta vs tors. theta energy: -46.873
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: 3, replica: 7
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -550.729135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.729135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.880999 (E_RNA)
where:
Base-Base interactions energy: -390.445
where: short stacking energy: -148.600
Base-Backbone interact. energy: -0.001
local terms energy: -160.434106
where:
bonds (distance) C4'-P energy: -26.577
bonds (distance) P-C4' energy: -27.904
flat angles C4'-P-C4' energy: -31.049
flat angles P-C4'-P energy: -25.882
tors. eta vs tors. theta energy: -49.022
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: 4, replica: 4
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -544.319298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.319298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.649214 (E_RNA)
where:
Base-Base interactions energy: -382.351
where: short stacking energy: -149.853
Base-Backbone interact. energy: -0.290
local terms energy: -162.008363
where:
bonds (distance) C4'-P energy: -22.157
bonds (distance) P-C4' energy: -30.465
flat angles C4'-P-C4' energy: -33.493
flat angles P-C4'-P energy: -26.716
tors. eta vs tors. theta energy: -49.177
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: 8
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -508.410149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.410149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.611738 (E_RNA)
where:
Base-Base interactions energy: -360.308
where: short stacking energy: -130.864
Base-Backbone interact. energy: 1.465
local terms energy: -149.864986
where:
bonds (distance) C4'-P energy: -27.162
bonds (distance) P-C4' energy: -30.683
flat angles C4'-P-C4' energy: -26.134
flat angles P-C4'-P energy: -23.546
tors. eta vs tors. theta energy: -42.340
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -513.820369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.820369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.042251 (E_RNA)
where:
Base-Base interactions energy: -377.200
where: short stacking energy: -143.480
Base-Backbone interact. energy: -0.164
local terms energy: -136.678054
where:
bonds (distance) C4'-P energy: -23.422
bonds (distance) P-C4' energy: -23.301
flat angles C4'-P-C4' energy: -25.941
flat angles P-C4'-P energy: -21.831
tors. eta vs tors. theta energy: -42.183
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: 7, replica: 1
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -509.413424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.413424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.613392 (E_RNA)
where:
Base-Base interactions energy: -364.652
where: short stacking energy: -137.889
Base-Backbone interact. energy: -0.014
local terms energy: -144.947647
where:
bonds (distance) C4'-P energy: -27.691
bonds (distance) P-C4' energy: -21.848
flat angles C4'-P-C4' energy: -26.512
flat angles P-C4'-P energy: -24.081
tors. eta vs tors. theta energy: -44.817
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: 8, replica: 6
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -444.453256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.453256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.917924 (E_RNA)
where:
Base-Base interactions energy: -327.648
where: short stacking energy: -111.445
Base-Backbone interact. energy: 4.081
local terms energy: -121.350545
where:
bonds (distance) C4'-P energy: -21.163
bonds (distance) P-C4' energy: -17.792
flat angles C4'-P-C4' energy: -27.294
flat angles P-C4'-P energy: -19.126
tors. eta vs tors. theta energy: -35.975
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: 10
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -436.924966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.924966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.637640 (E_RNA)
where:
Base-Base interactions energy: -311.492
where: short stacking energy: -109.086
Base-Backbone interact. energy: 1.172
local terms energy: -130.317275
where:
bonds (distance) C4'-P energy: -24.010
bonds (distance) P-C4' energy: -26.463
flat angles C4'-P-C4' energy: -27.022
flat angles P-C4'-P energy: -18.400
tors. eta vs tors. theta energy: -34.423
Dist. restrs. and SS energy: 3.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -378.252360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.252360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.244404 (E_RNA)
where:
Base-Base interactions energy: -280.098
where: short stacking energy: -92.437
Base-Backbone interact. energy: -0.754
local terms energy: -103.392283
where:
bonds (distance) C4'-P energy: -24.484
bonds (distance) P-C4' energy: -21.295
flat angles C4'-P-C4' energy: -19.821
flat angles P-C4'-P energy: -13.009
tors. eta vs tors. theta energy: -24.783
Dist. restrs. and SS energy: 5.992 (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: 5
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -553.412160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.412160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.711174 (E_RNA)
where:
Base-Base interactions energy: -391.650
where: short stacking energy: -152.300
Base-Backbone interact. energy: -0.001
local terms energy: -162.060213
where:
bonds (distance) C4'-P energy: -25.761
bonds (distance) P-C4' energy: -30.220
flat angles C4'-P-C4' energy: -34.755
flat angles P-C4'-P energy: -25.288
tors. eta vs tors. theta energy: -46.037
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: 2
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -540.555583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.555583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.758160 (E_RNA)
where:
Base-Base interactions energy: -387.432
where: short stacking energy: -154.449
Base-Backbone interact. energy: -0.025
local terms energy: -153.301291
where:
bonds (distance) C4'-P energy: -22.847
bonds (distance) P-C4' energy: -21.971
flat angles C4'-P-C4' energy: -34.883
flat angles P-C4'-P energy: -24.407
tors. eta vs tors. theta energy: -49.193
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: 4
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -544.606633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.606633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.704621 (E_RNA)
where:
Base-Base interactions energy: -383.911
where: short stacking energy: -146.959
Base-Backbone interact. energy: -0.145
local terms energy: -160.648450
where:
bonds (distance) C4'-P energy: -27.410
bonds (distance) P-C4' energy: -26.567
flat angles C4'-P-C4' energy: -31.921
flat angles P-C4'-P energy: -25.132
tors. eta vs tors. theta energy: -49.619
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: 4, replica: 7
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -538.813725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.813725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.974644 (E_RNA)
where:
Base-Base interactions energy: -380.719
where: short stacking energy: -150.601
Base-Backbone interact. energy: -0.001
local terms energy: -158.254509
where:
bonds (distance) C4'-P energy: -26.576
bonds (distance) P-C4' energy: -31.375
flat angles C4'-P-C4' energy: -30.435
flat angles P-C4'-P energy: -22.772
tors. eta vs tors. theta energy: -47.096
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -511.022245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.022245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.196512 (E_RNA)
where:
Base-Base interactions energy: -371.885
where: short stacking energy: -147.912
Base-Backbone interact. energy: -0.026
local terms energy: -139.285699
where:
bonds (distance) C4'-P energy: -19.918
bonds (distance) P-C4' energy: -25.011
flat angles C4'-P-C4' energy: -28.986
flat angles P-C4'-P energy: -19.233
tors. eta vs tors. theta energy: -46.138
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: 6, replica: 8
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -511.488065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.488065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.906625 (E_RNA)
where:
Base-Base interactions energy: -369.308
where: short stacking energy: -145.813
Base-Backbone interact. energy: -0.020
local terms energy: -145.123034
where:
bonds (distance) C4'-P energy: -21.586
bonds (distance) P-C4' energy: -21.638
flat angles C4'-P-C4' energy: -31.865
flat angles P-C4'-P energy: -21.741
tors. eta vs tors. theta energy: -48.293
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.545 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -503.416090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.416090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.159290 (E_RNA)
where:
Base-Base interactions energy: -357.011
where: short stacking energy: -136.848
Base-Backbone interact. energy: -0.000
local terms energy: -147.147973
where:
bonds (distance) C4'-P energy: -23.472
bonds (distance) P-C4' energy: -25.304
flat angles C4'-P-C4' energy: -30.860
flat angles P-C4'-P energy: -22.729
tors. eta vs tors. theta energy: -44.783
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -464.349081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.349081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.137048 (E_RNA)
where:
Base-Base interactions energy: -330.022
where: short stacking energy: -119.042
Base-Backbone interact. energy: 0.135
local terms energy: -135.250163
where:
bonds (distance) C4'-P energy: -23.524
bonds (distance) P-C4' energy: -27.751
flat angles C4'-P-C4' energy: -27.669
flat angles P-C4'-P energy: -18.850
tors. eta vs tors. theta energy: -37.456
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -392.846712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.846712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.454743 (E_RNA)
where:
Base-Base interactions energy: -272.913
where: short stacking energy: -102.429
Base-Backbone interact. energy: 4.554
local terms energy: -130.386400
where:
bonds (distance) C4'-P energy: -28.611
bonds (distance) P-C4' energy: -26.929
flat angles C4'-P-C4' energy: -29.235
flat angles P-C4'-P energy: -16.152
tors. eta vs tors. theta energy: -29.459
Dist. restrs. and SS energy: 5.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -458.687026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.687026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.992260 (E_RNA)
where:
Base-Base interactions energy: -325.719
where: short stacking energy: -121.865
Base-Backbone interact. energy: -0.326
local terms energy: -136.946875
where:
bonds (distance) C4'-P energy: -23.227
bonds (distance) P-C4' energy: -28.152
flat angles C4'-P-C4' energy: -28.053
flat angles P-C4'-P energy: -19.208
tors. eta vs tors. theta energy: -38.307
Dist. restrs. and SS energy: 4.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -552.896883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.896883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.267820 (E_RNA)
where:
Base-Base interactions energy: -384.750
where: short stacking energy: -145.398
Base-Backbone interact. energy: -0.157
local terms energy: -168.360692
where:
bonds (distance) C4'-P energy: -28.601
bonds (distance) P-C4' energy: -33.198
flat angles C4'-P-C4' energy: -34.727
flat angles P-C4'-P energy: -25.777
tors. eta vs tors. theta energy: -46.057
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: 79
Temperature: 0.950000
Total energy: -554.377186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.377186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.861421 (E_RNA)
where:
Base-Base interactions energy: -393.018
where: short stacking energy: -159.279
Base-Backbone interact. energy: -0.972
local terms energy: -160.871191
where:
bonds (distance) C4'-P energy: -27.318
bonds (distance) P-C4' energy: -25.957
flat angles C4'-P-C4' energy: -35.955
flat angles P-C4'-P energy: -22.198
tors. eta vs tors. theta energy: -49.443
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: 3, replica: 2
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -537.435301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.435301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.537381 (E_RNA)
where:
Base-Base interactions energy: -387.193
where: short stacking energy: -151.410
Base-Backbone interact. energy: -0.083
local terms energy: -150.261391
where:
bonds (distance) C4'-P energy: -23.898
bonds (distance) P-C4' energy: -31.394
flat angles C4'-P-C4' energy: -30.213
flat angles P-C4'-P energy: -17.339
tors. eta vs tors. theta energy: -47.418
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: 4, replica: 9
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -526.837918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.837918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.198121 (E_RNA)
where:
Base-Base interactions energy: -380.911
where: short stacking energy: -145.446
Base-Backbone interact. energy: -0.042
local terms energy: -146.245565
where:
bonds (distance) C4'-P energy: -20.025
bonds (distance) P-C4' energy: -27.757
flat angles C4'-P-C4' energy: -33.455
flat angles P-C4'-P energy: -18.864
tors. eta vs tors. theta energy: -46.145
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -515.664267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.664267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.698872 (E_RNA)
where:
Base-Base interactions energy: -356.248
where: short stacking energy: -142.899
Base-Backbone interact. energy: -0.033
local terms energy: -160.417940
where:
bonds (distance) C4'-P energy: -27.969
bonds (distance) P-C4' energy: -31.097
flat angles C4'-P-C4' energy: -30.846
flat angles P-C4'-P energy: -21.971
tors. eta vs tors. theta energy: -48.535
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: 8
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -507.811322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.811322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.094734 (E_RNA)
where:
Base-Base interactions energy: -364.785
where: short stacking energy: -141.876
Base-Backbone interact. energy: 0.282
local terms energy: -144.230096
where:
bonds (distance) C4'-P energy: -20.505
bonds (distance) P-C4' energy: -31.162
flat angles C4'-P-C4' energy: -27.976
flat angles P-C4'-P energy: -19.128
tors. eta vs tors. theta energy: -45.459
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -490.344302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.344302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.046140 (E_RNA)
where:
Base-Base interactions energy: -355.536
where: short stacking energy: -132.873
Base-Backbone interact. energy: -0.219
local terms energy: -135.742124
where:
bonds (distance) C4'-P energy: -24.436
bonds (distance) P-C4' energy: -29.764
flat angles C4'-P-C4' energy: -25.162
flat angles P-C4'-P energy: -14.015
tors. eta vs tors. theta energy: -42.365
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -444.451964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.451964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.963508 (E_RNA)
where:
Base-Base interactions energy: -317.249
where: short stacking energy: -108.351
Base-Backbone interact. energy: 0.856
local terms energy: -130.570703
where:
bonds (distance) C4'-P energy: -20.836
bonds (distance) P-C4' energy: -27.112
flat angles C4'-P-C4' energy: -33.378
flat angles P-C4'-P energy: -17.399
tors. eta vs tors. theta energy: -31.847
Dist. restrs. and SS energy: 2.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -362.708636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.708636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.937077 (E_RNA)
where:
Base-Base interactions energy: -259.765
where: short stacking energy: -101.192
Base-Backbone interact. energy: -0.384
local terms energy: -110.957751
where:
bonds (distance) C4'-P energy: -25.989
bonds (distance) P-C4' energy: -24.797
flat angles C4'-P-C4' energy: -26.170
flat angles P-C4'-P energy: -12.663
tors. eta vs tors. theta energy: -21.339
Dist. restrs. and SS energy: 8.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -428.829473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.829473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.733440 (E_RNA)
where:
Base-Base interactions energy: -315.459
where: short stacking energy: -110.174
Base-Backbone interact. energy: 0.663
local terms energy: -117.937538
where:
bonds (distance) C4'-P energy: -21.369
bonds (distance) P-C4' energy: -20.406
flat angles C4'-P-C4' energy: -25.286
flat angles P-C4'-P energy: -17.576
tors. eta vs tors. theta energy: -33.300
Dist. restrs. and SS energy: 3.904 (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: 80
Temperature: 0.900000
Total energy: -559.641078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.641078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.652219 (E_RNA)
where:
Base-Base interactions energy: -391.774
where: short stacking energy: -155.606
Base-Backbone interact. energy: -0.426
local terms energy: -167.452646
where:
bonds (distance) C4'-P energy: -28.781
bonds (distance) P-C4' energy: -32.658
flat angles C4'-P-C4' energy: -32.237
flat angles P-C4'-P energy: -24.782
tors. eta vs tors. theta energy: -48.995
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -544.924325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.924325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.251315 (E_RNA)
where:
Base-Base interactions energy: -379.615
where: short stacking energy: -144.212
Base-Backbone interact. energy: -0.001
local terms energy: -165.635168
where:
bonds (distance) C4'-P energy: -25.155
bonds (distance) P-C4' energy: -30.774
flat angles C4'-P-C4' energy: -35.331
flat angles P-C4'-P energy: -27.257
tors. eta vs tors. theta energy: -47.119
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: 80
Temperature: 1.000000
Total energy: -539.099753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.099753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.665581 (E_RNA)
where:
Base-Base interactions energy: -376.961
where: short stacking energy: -145.541
Base-Backbone interact. energy: -0.143
local terms energy: -162.561177
where:
bonds (distance) C4'-P energy: -29.091
bonds (distance) P-C4' energy: -31.433
flat angles C4'-P-C4' energy: -28.364
flat angles P-C4'-P energy: -26.170
tors. eta vs tors. theta energy: -47.503
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: 4, replica: 9
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -525.329346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.329346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.464507 (E_RNA)
where:
Base-Base interactions energy: -383.006
where: short stacking energy: -145.434
Base-Backbone interact. energy: -0.006
local terms energy: -142.452801
where:
bonds (distance) C4'-P energy: -25.773
bonds (distance) P-C4' energy: -22.123
flat angles C4'-P-C4' energy: -29.564
flat angles P-C4'-P energy: -20.526
tors. eta vs tors. theta energy: -44.467
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: 8
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -526.315804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.315804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.745896 (E_RNA)
where:
Base-Base interactions energy: -370.315
where: short stacking energy: -145.031
Base-Backbone interact. energy: -0.132
local terms energy: -156.343748
where:
bonds (distance) C4'-P energy: -23.514
bonds (distance) P-C4' energy: -26.084
flat angles C4'-P-C4' energy: -32.543
flat angles P-C4'-P energy: -27.264
tors. eta vs tors. theta energy: -46.938
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -529.921380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.921380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.172016 (E_RNA)
where:
Base-Base interactions energy: -375.957
where: short stacking energy: -145.600
Base-Backbone interact. energy: -0.002
local terms energy: -154.416880
where:
bonds (distance) C4'-P energy: -22.000
bonds (distance) P-C4' energy: -30.131
flat angles C4'-P-C4' energy: -32.583
flat angles P-C4'-P energy: -19.720
tors. eta vs tors. theta energy: -49.982
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -462.059962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.059962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.622305 (E_RNA)
where:
Base-Base interactions energy: -334.670
where: short stacking energy: -114.408
Base-Backbone interact. energy: 2.146
local terms energy: -131.097625
where:
bonds (distance) C4'-P energy: -22.302
bonds (distance) P-C4' energy: -22.616
flat angles C4'-P-C4' energy: -28.290
flat angles P-C4'-P energy: -23.025
tors. eta vs tors. theta energy: -34.866
Dist. restrs. and SS energy: 1.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -487.246662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.246662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.696083 (E_RNA)
where:
Base-Base interactions energy: -342.889
where: short stacking energy: -127.471
Base-Backbone interact. energy: -0.095
local terms energy: -144.711887
where:
bonds (distance) C4'-P energy: -27.461
bonds (distance) P-C4' energy: -22.315
flat angles C4'-P-C4' energy: -30.730
flat angles P-C4'-P energy: -23.818
tors. eta vs tors. theta energy: -40.388
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: 10
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -411.289833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.289833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.331564 (E_RNA)
where:
Base-Base interactions energy: -296.422
where: short stacking energy: -97.753
Base-Backbone interact. energy: -0.357
local terms energy: -120.209644
where:
bonds (distance) C4'-P energy: -23.096
bonds (distance) P-C4' energy: -25.787
flat angles C4'-P-C4' energy: -23.809
flat angles P-C4'-P energy: -15.651
tors. eta vs tors. theta energy: -31.866
Dist. restrs. and SS energy: 5.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -380.638445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.638445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.886227 (E_RNA)
where:
Base-Base interactions energy: -277.490
where: short stacking energy: -92.091
Base-Backbone interact. energy: 5.437
local terms energy: -112.832778
where:
bonds (distance) C4'-P energy: -19.914
bonds (distance) P-C4' energy: -28.659
flat angles C4'-P-C4' energy: -23.611
flat angles P-C4'-P energy: -12.344
tors. eta vs tors. theta energy: -28.306
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: 1, replica: 5
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -561.280320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.280320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.553323 (E_RNA)
where:
Base-Base interactions energy: -399.032
where: short stacking energy: -160.885
Base-Backbone interact. energy: -0.000
local terms energy: -162.520842
where:
bonds (distance) C4'-P energy: -25.742
bonds (distance) P-C4' energy: -29.011
flat angles C4'-P-C4' energy: -34.452
flat angles P-C4'-P energy: -22.747
tors. eta vs tors. theta energy: -50.569
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: 2
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -545.221234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.221234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.556884 (E_RNA)
where:
Base-Base interactions energy: -383.011
where: short stacking energy: -149.228
Base-Backbone interact. energy: -0.017
local terms energy: -162.529492
where:
bonds (distance) C4'-P energy: -25.522
bonds (distance) P-C4' energy: -31.748
flat angles C4'-P-C4' energy: -32.378
flat angles P-C4'-P energy: -24.662
tors. eta vs tors. theta energy: -48.219
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: 4
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -539.258347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.258347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.401486 (E_RNA)
where:
Base-Base interactions energy: -374.197
where: short stacking energy: -139.797
Base-Backbone interact. energy: -0.001
local terms energy: -165.203538
where:
bonds (distance) C4'-P energy: -27.826
bonds (distance) P-C4' energy: -33.151
flat angles C4'-P-C4' energy: -30.504
flat angles P-C4'-P energy: -25.114
tors. eta vs tors. theta energy: -48.609
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: 4, replica: 8
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -533.759858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.759858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.919534 (E_RNA)
where:
Base-Base interactions energy: -377.478
where: short stacking energy: -144.056
Base-Backbone interact. energy: -0.295
local terms energy: -156.146535
where:
bonds (distance) C4'-P energy: -24.373
bonds (distance) P-C4' energy: -24.117
flat angles C4'-P-C4' energy: -33.283
flat angles P-C4'-P energy: -23.418
tors. eta vs tors. theta energy: -50.955
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: 5, replica: 9
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -510.522035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.522035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.006374 (E_RNA)
where:
Base-Base interactions energy: -371.558
where: short stacking energy: -146.214
Base-Backbone interact. energy: -0.001
local terms energy: -139.448021
where:
bonds (distance) C4'-P energy: -23.688
bonds (distance) P-C4' energy: -21.842
flat angles C4'-P-C4' energy: -26.900
flat angles P-C4'-P energy: -23.618
tors. eta vs tors. theta energy: -43.401
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: 7
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -510.118676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.118676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.260871 (E_RNA)
where:
Base-Base interactions energy: -372.579
where: short stacking energy: -141.556
Base-Backbone interact. energy: -0.183
local terms energy: -137.499621
where:
bonds (distance) C4'-P energy: -23.934
bonds (distance) P-C4' energy: -21.541
flat angles C4'-P-C4' energy: -29.347
flat angles P-C4'-P energy: -21.432
tors. eta vs tors. theta energy: -41.245
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: 7, replica: 6
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -456.556899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.556899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.882815 (E_RNA)
where:
Base-Base interactions energy: -336.687
where: short stacking energy: -110.556
Base-Backbone interact. energy: 2.409
local terms energy: -122.605206
where:
bonds (distance) C4'-P energy: -17.691
bonds (distance) P-C4' energy: -29.786
flat angles C4'-P-C4' energy: -24.382
flat angles P-C4'-P energy: -16.613
tors. eta vs tors. theta energy: -34.133
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: 1
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -500.789862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.789862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.260184 (E_RNA)
where:
Base-Base interactions energy: -355.231
where: short stacking energy: -137.700
Base-Backbone interact. energy: -0.336
local terms energy: -146.139939
where:
bonds (distance) C4'-P energy: -25.464
bonds (distance) P-C4' energy: -21.603
flat angles C4'-P-C4' energy: -30.046
flat angles P-C4'-P energy: -26.895
tors. eta vs tors. theta energy: -42.133
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -433.366580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.366580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.721756 (E_RNA)
where:
Base-Base interactions energy: -312.074
where: short stacking energy: -105.043
Base-Backbone interact. energy: 0.473
local terms energy: -130.121074
where:
bonds (distance) C4'-P energy: -27.767
bonds (distance) P-C4' energy: -29.735
flat angles C4'-P-C4' energy: -25.725
flat angles P-C4'-P energy: -17.461
tors. eta vs tors. theta energy: -29.433
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: 3
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -401.079424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.079424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.194251 (E_RNA)
where:
Base-Base interactions energy: -288.468
where: short stacking energy: -108.832
Base-Backbone interact. energy: 0.643
local terms energy: -115.369879
where:
bonds (distance) C4'-P energy: -21.348
bonds (distance) P-C4' energy: -25.287
flat angles C4'-P-C4' energy: -24.506
flat angles P-C4'-P energy: -15.172
tors. eta vs tors. theta energy: -29.057
Dist. restrs. and SS energy: 2.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -561.783512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.783512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.033597 (E_RNA)
where:
Base-Base interactions energy: -393.258
where: short stacking energy: -153.580
Base-Backbone interact. energy: -0.010
local terms energy: -168.765200
where:
bonds (distance) C4'-P energy: -29.889
bonds (distance) P-C4' energy: -33.977
flat angles C4'-P-C4' energy: -30.798
flat angles P-C4'-P energy: -23.625
tors. eta vs tors. theta energy: -50.477
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: 82
Temperature: 0.950000
Total energy: -541.911371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.911371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.081306 (E_RNA)
where:
Base-Base interactions energy: -380.786
where: short stacking energy: -140.756
Base-Backbone interact. energy: 0.069
local terms energy: -161.363870
where:
bonds (distance) C4'-P energy: -32.826
bonds (distance) P-C4' energy: -29.935
flat angles C4'-P-C4' energy: -34.166
flat angles P-C4'-P energy: -21.399
tors. eta vs tors. theta energy: -43.039
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -537.558366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.558366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.652254 (E_RNA)
where:
Base-Base interactions energy: -377.723
where: short stacking energy: -140.446
Base-Backbone interact. energy: -0.001
local terms energy: -159.928545
where:
bonds (distance) C4'-P energy: -23.626
bonds (distance) P-C4' energy: -31.257
flat angles C4'-P-C4' energy: -31.075
flat angles P-C4'-P energy: -25.888
tors. eta vs tors. theta energy: -48.082
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: 4, replica: 8
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -535.794063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.794063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.116176 (E_RNA)
where:
Base-Base interactions energy: -380.957
where: short stacking energy: -148.224
Base-Backbone interact. energy: 1.341
local terms energy: -156.500700
where:
bonds (distance) C4'-P energy: -28.499
bonds (distance) P-C4' energy: -24.480
flat angles C4'-P-C4' energy: -29.365
flat angles P-C4'-P energy: -23.425
tors. eta vs tors. theta energy: -50.731
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: 7
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -522.096505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.096505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.418505 (E_RNA)
where:
Base-Base interactions energy: -376.861
where: short stacking energy: -145.493
Base-Backbone interact. energy: -0.291
local terms energy: -145.266979
where:
bonds (distance) C4'-P energy: -23.081
bonds (distance) P-C4' energy: -25.142
flat angles C4'-P-C4' energy: -27.965
flat angles P-C4'-P energy: -21.047
tors. eta vs tors. theta energy: -48.032
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: 6, replica: 9
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -507.588628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.588628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.043844 (E_RNA)
where:
Base-Base interactions energy: -361.404
where: short stacking energy: -135.529
Base-Backbone interact. energy: -0.218
local terms energy: -146.421142
where:
bonds (distance) C4'-P energy: -26.679
bonds (distance) P-C4' energy: -26.476
flat angles C4'-P-C4' energy: -28.897
flat angles P-C4'-P energy: -19.589
tors. eta vs tors. theta energy: -44.781
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -499.355378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.355378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.442866 (E_RNA)
where:
Base-Base interactions energy: -364.190
where: short stacking energy: -138.131
Base-Backbone interact. energy: -0.333
local terms energy: -138.116935
where:
bonds (distance) C4'-P energy: -27.869
bonds (distance) P-C4' energy: -23.555
flat angles C4'-P-C4' energy: -26.290
flat angles P-C4'-P energy: -14.373
tors. eta vs tors. theta energy: -46.030
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.197 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -447.161400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.161400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.132973 (E_RNA)
where:
Base-Base interactions energy: -319.512
where: short stacking energy: -114.151
Base-Backbone interact. energy: -3.070
local terms energy: -125.550754
where:
bonds (distance) C4'-P energy: -22.206
bonds (distance) P-C4' energy: -21.756
flat angles C4'-P-C4' energy: -25.552
flat angles P-C4'-P energy: -21.189
tors. eta vs tors. theta energy: -34.848
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: 3
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -386.262465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.262465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.762927 (E_RNA)
where:
Base-Base interactions energy: -285.673
where: short stacking energy: -91.315
Base-Backbone interact. energy: -0.113
local terms energy: -105.977128
where:
bonds (distance) C4'-P energy: -18.772
bonds (distance) P-C4' energy: -24.930
flat angles C4'-P-C4' energy: -26.643
flat angles P-C4'-P energy: -10.585
tors. eta vs tors. theta energy: -25.047
Dist. restrs. and SS energy: 5.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -427.773137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.773137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.020926 (E_RNA)
where:
Base-Base interactions energy: -311.475
where: short stacking energy: -107.145
Base-Backbone interact. energy: -0.547
local terms energy: -116.997963
where:
bonds (distance) C4'-P energy: -16.564
bonds (distance) P-C4' energy: -19.017
flat angles C4'-P-C4' energy: -26.959
flat angles P-C4'-P energy: -19.326
tors. eta vs tors. theta energy: -35.132
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: 1, replica: 5
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -556.312619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.312619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.803785 (E_RNA)
where:
Base-Base interactions energy: -395.702
where: short stacking energy: -158.908
Base-Backbone interact. energy: -0.002
local terms energy: -161.100360
where:
bonds (distance) C4'-P energy: -27.431
bonds (distance) P-C4' energy: -31.435
flat angles C4'-P-C4' energy: -33.129
flat angles P-C4'-P energy: -20.338
tors. eta vs tors. theta energy: -48.768
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: 4
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -550.503481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.503481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.909080 (E_RNA)
where:
Base-Base interactions energy: -396.689
where: short stacking energy: -156.824
Base-Backbone interact. energy: -0.222
local terms energy: -153.998871
where:
bonds (distance) C4'-P energy: -27.521
bonds (distance) P-C4' energy: -23.292
flat angles C4'-P-C4' energy: -33.790
flat angles P-C4'-P energy: -19.774
tors. eta vs tors. theta energy: -49.622
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -533.193052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.193052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.632111 (E_RNA)
where:
Base-Base interactions energy: -379.137
where: short stacking energy: -146.844
Base-Backbone interact. energy: -0.291
local terms energy: -154.203839
where:
bonds (distance) C4'-P energy: -29.947
bonds (distance) P-C4' energy: -23.235
flat angles C4'-P-C4' energy: -33.081
flat angles P-C4'-P energy: -20.059
tors. eta vs tors. theta energy: -47.882
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: 7
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -538.031382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.031382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.251562 (E_RNA)
where:
Base-Base interactions energy: -385.972
where: short stacking energy: -144.667
Base-Backbone interact. energy: -0.009
local terms energy: -152.270418
where:
bonds (distance) C4'-P energy: -21.818
bonds (distance) P-C4' energy: -24.315
flat angles C4'-P-C4' energy: -33.739
flat angles P-C4'-P energy: -25.986
tors. eta vs tors. theta energy: -46.413
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: 5, replica: 8
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -520.416202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.416202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.811640 (E_RNA)
where:
Base-Base interactions energy: -370.311
where: short stacking energy: -139.819
Base-Backbone interact. energy: -0.004
local terms energy: -150.497305
where:
bonds (distance) C4'-P energy: -28.312
bonds (distance) P-C4' energy: -25.317
flat angles C4'-P-C4' energy: -31.360
flat angles P-C4'-P energy: -20.392
tors. eta vs tors. theta energy: -45.117
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -506.037477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.037477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.438915 (E_RNA)
where:
Base-Base interactions energy: -359.986
where: short stacking energy: -134.415
Base-Backbone interact. energy: -0.490
local terms energy: -145.962450
where:
bonds (distance) C4'-P energy: -29.274
bonds (distance) P-C4' energy: -25.264
flat angles C4'-P-C4' energy: -29.029
flat angles P-C4'-P energy: -17.523
tors. eta vs tors. theta energy: -44.873
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -506.673696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.673696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.888984 (E_RNA)
where:
Base-Base interactions energy: -370.791
where: short stacking energy: -138.408
Base-Backbone interact. energy: -0.043
local terms energy: -137.003790
where:
bonds (distance) C4'-P energy: -22.166
bonds (distance) P-C4' energy: -24.324
flat angles C4'-P-C4' energy: -27.091
flat angles P-C4'-P energy: -20.121
tors. eta vs tors. theta energy: -43.303
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -464.406778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.406778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.739580 (E_RNA)
where:
Base-Base interactions energy: -346.824
where: short stacking energy: -119.473
Base-Backbone interact. energy: -0.744
local terms energy: -117.171497
where:
bonds (distance) C4'-P energy: -24.484
bonds (distance) P-C4' energy: -22.997
flat angles C4'-P-C4' energy: -22.625
flat angles P-C4'-P energy: -14.215
tors. eta vs tors. theta energy: -32.850
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: 3
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -416.157360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.157360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.720925 (E_RNA)
where:
Base-Base interactions energy: -295.353
where: short stacking energy: -117.171
Base-Backbone interact. energy: -0.048
local terms energy: -128.319507
where:
bonds (distance) C4'-P energy: -24.672
bonds (distance) P-C4' energy: -26.907
flat angles C4'-P-C4' energy: -25.100
flat angles P-C4'-P energy: -14.391
tors. eta vs tors. theta energy: -37.249
Dist. restrs. and SS energy: 7.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -405.344942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.344942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.226174 (E_RNA)
where:
Base-Base interactions energy: -286.672
where: short stacking energy: -97.394
Base-Backbone interact. energy: 0.524
local terms energy: -120.078373
where:
bonds (distance) C4'-P energy: -24.216
bonds (distance) P-C4' energy: -31.852
flat angles C4'-P-C4' energy: -24.056
flat angles P-C4'-P energy: -11.353
tors. eta vs tors. theta energy: -28.600
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -558.951409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.951409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.119891 (E_RNA)
where:
Base-Base interactions energy: -401.236
where: short stacking energy: -153.283
Base-Backbone interact. energy: -0.002
local terms energy: -157.882097
where:
bonds (distance) C4'-P energy: -26.268
bonds (distance) P-C4' energy: -23.435
flat angles C4'-P-C4' energy: -32.212
flat angles P-C4'-P energy: -27.814
tors. eta vs tors. theta energy: -48.153
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -544.821927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.821927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.940624 (E_RNA)
where:
Base-Base interactions energy: -386.891
where: short stacking energy: -144.633
Base-Backbone interact. energy: -0.097
local terms energy: -157.952426
where:
bonds (distance) C4'-P energy: -25.903
bonds (distance) P-C4' energy: -29.188
flat angles C4'-P-C4' energy: -33.721
flat angles P-C4'-P energy: -23.289
tors. eta vs tors. theta energy: -45.852
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: 7
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -536.724023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.724023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.986502 (E_RNA)
where:
Base-Base interactions energy: -381.071
where: short stacking energy: -148.960
Base-Backbone interact. energy: -0.354
local terms energy: -155.973142
where:
bonds (distance) C4'-P energy: -26.434
bonds (distance) P-C4' energy: -34.030
flat angles C4'-P-C4' energy: -31.019
flat angles P-C4'-P energy: -19.244
tors. eta vs tors. theta energy: -45.246
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -521.062494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.062494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.512255 (E_RNA)
where:
Base-Base interactions energy: -372.766
where: short stacking energy: -145.219
Base-Backbone interact. energy: -0.024
local terms energy: -148.721705
where:
bonds (distance) C4'-P energy: -21.379
bonds (distance) P-C4' energy: -25.496
flat angles C4'-P-C4' energy: -29.909
flat angles P-C4'-P energy: -25.537
tors. eta vs tors. theta energy: -46.400
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: 84
Temperature: 1.100000
Total energy: -533.299739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.299739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.817407 (E_RNA)
where:
Base-Base interactions energy: -384.313
where: short stacking energy: -148.675
Base-Backbone interact. energy: -0.121
local terms energy: -149.383523
where:
bonds (distance) C4'-P energy: -21.986
bonds (distance) P-C4' energy: -28.199
flat angles C4'-P-C4' energy: -31.407
flat angles P-C4'-P energy: -22.142
tors. eta vs tors. theta energy: -45.650
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -514.712222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.712222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.073110 (E_RNA)
where:
Base-Base interactions energy: -366.587
where: short stacking energy: -144.132
Base-Backbone interact. energy: -0.001
local terms energy: -148.485074
where:
bonds (distance) C4'-P energy: -27.784
bonds (distance) P-C4' energy: -28.543
flat angles C4'-P-C4' energy: -29.585
flat angles P-C4'-P energy: -17.987
tors. eta vs tors. theta energy: -44.586
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: 7, replica: 1
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -495.703673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.703673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.940574 (E_RNA)
where:
Base-Base interactions energy: -355.438
where: short stacking energy: -129.327
Base-Backbone interact. energy: -0.012
local terms energy: -140.490320
where:
bonds (distance) C4'-P energy: -22.747
bonds (distance) P-C4' energy: -28.650
flat angles C4'-P-C4' energy: -30.799
flat angles P-C4'-P energy: -14.524
tors. eta vs tors. theta energy: -43.770
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: 8, replica: 6
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -448.865251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.865251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.764616 (E_RNA)
where:
Base-Base interactions energy: -323.996
where: short stacking energy: -112.059
Base-Backbone interact. energy: 3.904
local terms energy: -130.671915
where:
bonds (distance) C4'-P energy: -27.454
bonds (distance) P-C4' energy: -24.723
flat angles C4'-P-C4' energy: -25.360
flat angles P-C4'-P energy: -19.653
tors. eta vs tors. theta energy: -33.482
Dist. restrs. and SS energy: 1.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -441.774664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.774664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.041613 (E_RNA)
where:
Base-Base interactions energy: -325.727
where: short stacking energy: -112.980
Base-Backbone interact. energy: 1.041
local terms energy: -119.355079
where:
bonds (distance) C4'-P energy: -22.435
bonds (distance) P-C4' energy: -23.780
flat angles C4'-P-C4' energy: -23.157
flat angles P-C4'-P energy: -17.191
tors. eta vs tors. theta energy: -32.792
Dist. restrs. and SS energy: 2.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -412.718692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.718692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.591708 (E_RNA)
where:
Base-Base interactions energy: -299.992
where: short stacking energy: -107.462
Base-Backbone interact. energy: -0.407
local terms energy: -114.192125
where:
bonds (distance) C4'-P energy: -17.760
bonds (distance) P-C4' energy: -24.164
flat angles C4'-P-C4' energy: -25.584
flat angles P-C4'-P energy: -13.637
tors. eta vs tors. theta energy: -33.047
Dist. restrs. and SS energy: 1.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -554.884625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.884625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.906194 (E_RNA)
where:
Base-Base interactions energy: -391.876
where: short stacking energy: -146.656
Base-Backbone interact. energy: -0.144
local terms energy: -162.885839
where:
bonds (distance) C4'-P energy: -33.754
bonds (distance) P-C4' energy: -31.818
flat angles C4'-P-C4' energy: -28.793
flat angles P-C4'-P energy: -22.639
tors. eta vs tors. theta energy: -45.881
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: 2, replica: 7
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -554.006010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.006010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.176448 (E_RNA)
where:
Base-Base interactions energy: -386.374
where: short stacking energy: -149.499
Base-Backbone interact. energy: -0.631
local terms energy: -167.171306
where:
bonds (distance) C4'-P energy: -29.522
bonds (distance) P-C4' energy: -30.322
flat angles C4'-P-C4' energy: -32.953
flat angles P-C4'-P energy: -24.862
tors. eta vs tors. theta energy: -49.513
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -534.664131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.664131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.117833 (E_RNA)
where:
Base-Base interactions energy: -380.780
where: short stacking energy: -149.227
Base-Backbone interact. energy: -0.015
local terms energy: -154.323128
where:
bonds (distance) C4'-P energy: -29.180
bonds (distance) P-C4' energy: -26.111
flat angles C4'-P-C4' energy: -31.281
flat angles P-C4'-P energy: -24.800
tors. eta vs tors. theta energy: -42.953
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: 4, replica: 9
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -531.699481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.699481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.044398 (E_RNA)
where:
Base-Base interactions energy: -382.994
where: short stacking energy: -149.483
Base-Backbone interact. energy: -0.002
local terms energy: -149.047859
where:
bonds (distance) C4'-P energy: -28.353
bonds (distance) P-C4' energy: -23.266
flat angles C4'-P-C4' energy: -32.026
flat angles P-C4'-P energy: -17.906
tors. eta vs tors. theta energy: -47.497
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: 5, replica: 2
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -524.197964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.197964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.783600 (E_RNA)
where:
Base-Base interactions energy: -367.744
where: short stacking energy: -139.778
Base-Backbone interact. energy: -0.015
local terms energy: -157.024849
where:
bonds (distance) C4'-P energy: -24.026
bonds (distance) P-C4' energy: -27.506
flat angles C4'-P-C4' energy: -35.225
flat angles P-C4'-P energy: -21.295
tors. eta vs tors. theta energy: -48.972
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: 85
Temperature: 1.150000
Total energy: -517.406663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.406663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.781307 (E_RNA)
where:
Base-Base interactions energy: -368.839
where: short stacking energy: -140.194
Base-Backbone interact. energy: -0.003
local terms energy: -148.938882
where:
bonds (distance) C4'-P energy: -22.646
bonds (distance) P-C4' energy: -30.043
flat angles C4'-P-C4' energy: -30.452
flat angles P-C4'-P energy: -20.206
tors. eta vs tors. theta energy: -45.591
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -508.131411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.131411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.360089 (E_RNA)
where:
Base-Base interactions energy: -371.302
where: short stacking energy: -139.422
Base-Backbone interact. energy: -0.407
local terms energy: -137.056749
where:
bonds (distance) C4'-P energy: -20.146
bonds (distance) P-C4' energy: -27.788
flat angles C4'-P-C4' energy: -29.352
flat angles P-C4'-P energy: -16.607
tors. eta vs tors. theta energy: -43.164
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -438.564262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.564262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.467349 (E_RNA)
where:
Base-Base interactions energy: -307.150
where: short stacking energy: -112.030
Base-Backbone interact. energy: -0.789
local terms energy: -131.528271
where:
bonds (distance) C4'-P energy: -25.105
bonds (distance) P-C4' energy: -28.174
flat angles C4'-P-C4' energy: -24.984
flat angles P-C4'-P energy: -18.734
tors. eta vs tors. theta energy: -34.530
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -442.896691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.896691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.700692 (E_RNA)
where:
Base-Base interactions energy: -338.280
where: short stacking energy: -121.386
Base-Backbone interact. energy: 1.423
local terms energy: -106.843219
where:
bonds (distance) C4'-P energy: -15.318
bonds (distance) P-C4' energy: -21.870
flat angles C4'-P-C4' energy: -25.956
flat angles P-C4'-P energy: -13.391
tors. eta vs tors. theta energy: -30.309
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: 3
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -432.569332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.569332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.460354 (E_RNA)
where:
Base-Base interactions energy: -298.023
where: short stacking energy: -103.201
Base-Backbone interact. energy: -0.126
local terms energy: -135.311239
where:
bonds (distance) C4'-P energy: -24.599
bonds (distance) P-C4' energy: -22.235
flat angles C4'-P-C4' energy: -28.703
flat angles P-C4'-P energy: -23.199
tors. eta vs tors. theta energy: -36.576
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: 7
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -549.910501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.910501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.150081 (E_RNA)
where:
Base-Base interactions energy: -387.197
where: short stacking energy: -151.054
Base-Backbone interact. energy: -0.009
local terms energy: -162.944461
where:
bonds (distance) C4'-P energy: -22.135
bonds (distance) P-C4' energy: -32.428
flat angles C4'-P-C4' energy: -33.286
flat angles P-C4'-P energy: -26.809
tors. eta vs tors. theta energy: -48.287
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: 4
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -548.059435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.059435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.138801 (E_RNA)
where:
Base-Base interactions energy: -391.427
where: short stacking energy: -154.929
Base-Backbone interact. energy: -0.003
local terms energy: -156.709458
where:
bonds (distance) C4'-P energy: -25.896
bonds (distance) P-C4' energy: -28.080
flat angles C4'-P-C4' energy: -28.770
flat angles P-C4'-P energy: -25.261
tors. eta vs tors. theta energy: -48.703
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -543.280246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.280246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.317670 (E_RNA)
where:
Base-Base interactions energy: -387.044
where: short stacking energy: -150.682
Base-Backbone interact. energy: -0.017
local terms energy: -156.256233
where:
bonds (distance) C4'-P energy: -26.517
bonds (distance) P-C4' energy: -24.535
flat angles C4'-P-C4' energy: -33.560
flat angles P-C4'-P energy: -27.038
tors. eta vs tors. theta energy: -44.607
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -544.127539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.127539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.202079 (E_RNA)
where:
Base-Base interactions energy: -391.259
where: short stacking energy: -153.358
Base-Backbone interact. energy: -0.165
local terms energy: -152.777462
where:
bonds (distance) C4'-P energy: -22.850
bonds (distance) P-C4' energy: -22.459
flat angles C4'-P-C4' energy: -33.675
flat angles P-C4'-P energy: -24.931
tors. eta vs tors. theta energy: -48.863
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -530.631375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.631375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.749081 (E_RNA)
where:
Base-Base interactions energy: -384.018
where: short stacking energy: -145.991
Base-Backbone interact. energy: -0.012
local terms energy: -147.207669
where:
bonds (distance) C4'-P energy: -27.683
bonds (distance) P-C4' energy: -21.342
flat angles C4'-P-C4' energy: -31.585
flat angles P-C4'-P energy: -20.003
tors. eta vs tors. theta energy: -46.595
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -510.246901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.246901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.269948 (E_RNA)
where:
Base-Base interactions energy: -368.010
where: short stacking energy: -146.917
Base-Backbone interact. energy: -0.043
local terms energy: -146.217147
where:
bonds (distance) C4'-P energy: -20.852
bonds (distance) P-C4' energy: -24.862
flat angles C4'-P-C4' energy: -33.182
flat angles P-C4'-P energy: -19.494
tors. eta vs tors. theta energy: -47.827
Dist. restrs. and SS energy: 4.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -514.305696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.305696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.415808 (E_RNA)
where:
Base-Base interactions energy: -370.851
where: short stacking energy: -141.482
Base-Backbone interact. energy: -0.002
local terms energy: -143.562787
where:
bonds (distance) C4'-P energy: -24.848
bonds (distance) P-C4' energy: -21.059
flat angles C4'-P-C4' energy: -30.242
flat angles P-C4'-P energy: -18.979
tors. eta vs tors. theta energy: -48.435
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: 8, replica: 10
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -430.136934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.136934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.164148 (E_RNA)
where:
Base-Base interactions energy: -308.762
where: short stacking energy: -114.813
Base-Backbone interact. energy: -0.613
local terms energy: -122.789472
where:
bonds (distance) C4'-P energy: -22.366
bonds (distance) P-C4' energy: -21.783
flat angles C4'-P-C4' energy: -28.989
flat angles P-C4'-P energy: -13.096
tors. eta vs tors. theta energy: -36.555
Dist. restrs. and SS energy: 2.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -409.856577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.856577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.109973 (E_RNA)
where:
Base-Base interactions energy: -300.448
where: short stacking energy: -103.886
Base-Backbone interact. energy: -0.177
local terms energy: -112.484997
where:
bonds (distance) C4'-P energy: -14.978
bonds (distance) P-C4' energy: -24.625
flat angles C4'-P-C4' energy: -23.919
flat angles P-C4'-P energy: -21.423
tors. eta vs tors. theta energy: -27.540
Dist. restrs. and SS energy: 3.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -435.312368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.312368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.467789 (E_RNA)
where:
Base-Base interactions energy: -297.019
where: short stacking energy: -109.909
Base-Backbone interact. energy: 0.924
local terms energy: -141.391848
where:
bonds (distance) C4'-P energy: -22.499
bonds (distance) P-C4' energy: -23.755
flat angles C4'-P-C4' energy: -33.649
flat angles P-C4'-P energy: -25.554
tors. eta vs tors. theta energy: -35.935
Dist. restrs. and SS energy: 2.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -549.697940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.697940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.963478 (E_RNA)
where:
Base-Base interactions energy: -396.130
where: short stacking energy: -156.881
Base-Backbone interact. energy: -0.003
local terms energy: -153.830735
where:
bonds (distance) C4'-P energy: -25.857
bonds (distance) P-C4' energy: -24.862
flat angles C4'-P-C4' energy: -31.631
flat angles P-C4'-P energy: -21.764
tors. eta vs tors. theta energy: -49.717
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -545.277137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.277137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.386425 (E_RNA)
where:
Base-Base interactions energy: -390.451
where: short stacking energy: -146.343
Base-Backbone interact. energy: -0.012
local terms energy: -154.923983
where:
bonds (distance) C4'-P energy: -26.407
bonds (distance) P-C4' energy: -28.607
flat angles C4'-P-C4' energy: -26.535
flat angles P-C4'-P energy: -24.734
tors. eta vs tors. theta energy: -48.640
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: 3, replica: 4
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -530.476178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.476178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.591106 (E_RNA)
where:
Base-Base interactions energy: -385.521
where: short stacking energy: -143.177
Base-Backbone interact. energy: -0.011
local terms energy: -145.059330
where:
bonds (distance) C4'-P energy: -24.639
bonds (distance) P-C4' energy: -25.301
flat angles C4'-P-C4' energy: -30.036
flat angles P-C4'-P energy: -23.440
tors. eta vs tors. theta energy: -41.644
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: 4, replica: 2
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -538.547640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.547640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.764516 (E_RNA)
where:
Base-Base interactions energy: -382.198
where: short stacking energy: -149.084
Base-Backbone interact. energy: -0.001
local terms energy: -156.565845
where:
bonds (distance) C4'-P energy: -26.221
bonds (distance) P-C4' energy: -29.878
flat angles C4'-P-C4' energy: -32.698
flat angles P-C4'-P energy: -22.910
tors. eta vs tors. theta energy: -44.859
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: 87
Temperature: 1.100000
Total energy: -531.545475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.545475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.651824 (E_RNA)
where:
Base-Base interactions energy: -382.234
where: short stacking energy: -149.358
Base-Backbone interact. energy: -0.075
local terms energy: -149.342847
where:
bonds (distance) C4'-P energy: -28.506
bonds (distance) P-C4' energy: -26.172
flat angles C4'-P-C4' energy: -31.010
flat angles P-C4'-P energy: -19.131
tors. eta vs tors. theta energy: -44.523
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -519.629349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.629349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.228552 (E_RNA)
where:
Base-Base interactions energy: -369.722
where: short stacking energy: -143.892
Base-Backbone interact. energy: -0.034
local terms energy: -150.472468
where:
bonds (distance) C4'-P energy: -23.981
bonds (distance) P-C4' energy: -22.988
flat angles C4'-P-C4' energy: -34.662
flat angles P-C4'-P energy: -23.765
tors. eta vs tors. theta energy: -45.075
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: 7, replica: 1
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -508.552352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.552352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.898807 (E_RNA)
where:
Base-Base interactions energy: -361.464
where: short stacking energy: -139.053
Base-Backbone interact. energy: -0.481
local terms energy: -146.953907
where:
bonds (distance) C4'-P energy: -27.142
bonds (distance) P-C4' energy: -26.751
flat angles C4'-P-C4' energy: -27.822
flat angles P-C4'-P energy: -22.220
tors. eta vs tors. theta energy: -43.019
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -427.718211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.718211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.227220 (E_RNA)
where:
Base-Base interactions energy: -312.071
where: short stacking energy: -109.442
Base-Backbone interact. energy: -1.060
local terms energy: -117.096433
where:
bonds (distance) C4'-P energy: -11.674
bonds (distance) P-C4' energy: -28.313
flat angles C4'-P-C4' energy: -23.162
flat angles P-C4'-P energy: -23.129
tors. eta vs tors. theta energy: -30.818
Dist. restrs. and SS energy: 2.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -426.757640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.757640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.082245 (E_RNA)
where:
Base-Base interactions energy: -307.719
where: short stacking energy: -110.988
Base-Backbone interact. energy: -0.207
local terms energy: -121.156217
where:
bonds (distance) C4'-P energy: -17.538
bonds (distance) P-C4' energy: -20.985
flat angles C4'-P-C4' energy: -29.110
flat angles P-C4'-P energy: -16.296
tors. eta vs tors. theta energy: -37.227
Dist. restrs. and SS energy: 2.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -446.067761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.067761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.333759 (E_RNA)
where:
Base-Base interactions energy: -311.955
where: short stacking energy: -115.323
Base-Backbone interact. energy: 0.178
local terms energy: -134.556866
where:
bonds (distance) C4'-P energy: -21.701
bonds (distance) P-C4' energy: -27.690
flat angles C4'-P-C4' energy: -26.332
flat angles P-C4'-P energy: -24.722
tors. eta vs tors. theta energy: -34.112
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: 1, replica: 9
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -544.354527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.354527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.527189 (E_RNA)
where:
Base-Base interactions energy: -386.578
where: short stacking energy: -152.947
Base-Backbone interact. energy: -0.017
local terms energy: -157.931942
where:
bonds (distance) C4'-P energy: -25.264
bonds (distance) P-C4' energy: -30.165
flat angles C4'-P-C4' energy: -29.426
flat angles P-C4'-P energy: -25.604
tors. eta vs tors. theta energy: -47.473
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: 7
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -536.166213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.166213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.413451 (E_RNA)
where:
Base-Base interactions energy: -372.881
where: short stacking energy: -141.349
Base-Backbone interact. energy: -0.021
local terms energy: -163.653895
where:
bonds (distance) C4'-P energy: -31.569
bonds (distance) P-C4' energy: -27.705
flat angles C4'-P-C4' energy: -34.558
flat angles P-C4'-P energy: -23.807
tors. eta vs tors. theta energy: -46.014
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -541.056468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.056468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.167563 (E_RNA)
where:
Base-Base interactions energy: -384.464
where: short stacking energy: -142.980
Base-Backbone interact. energy: -0.017
local terms energy: -156.686678
where:
bonds (distance) C4'-P energy: -27.775
bonds (distance) P-C4' energy: -30.144
flat angles C4'-P-C4' energy: -30.730
flat angles P-C4'-P energy: -23.003
tors. eta vs tors. theta energy: -45.035
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -513.429662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.429662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.124952 (E_RNA)
where:
Base-Base interactions energy: -366.903
where: short stacking energy: -138.880
Base-Backbone interact. energy: 0.069
local terms energy: -147.958736
where:
bonds (distance) C4'-P energy: -28.306
bonds (distance) P-C4' energy: -26.109
flat angles C4'-P-C4' energy: -29.563
flat angles P-C4'-P energy: -22.402
tors. eta vs tors. theta energy: -41.578
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -529.374469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.374469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.398947 (E_RNA)
where:
Base-Base interactions energy: -380.113
where: short stacking energy: -144.971
Base-Backbone interact. energy: -0.111
local terms energy: -149.174461
where:
bonds (distance) C4'-P energy: -28.196
bonds (distance) P-C4' energy: -26.426
flat angles C4'-P-C4' energy: -28.570
flat angles P-C4'-P energy: -23.299
tors. eta vs tors. theta energy: -42.683
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -516.475441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.475441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.860391 (E_RNA)
where:
Base-Base interactions energy: -365.561
where: short stacking energy: -132.357
Base-Backbone interact. energy: -0.001
local terms energy: -153.158647
where:
bonds (distance) C4'-P energy: -20.810
bonds (distance) P-C4' energy: -26.773
flat angles C4'-P-C4' energy: -34.396
flat angles P-C4'-P energy: -23.077
tors. eta vs tors. theta energy: -48.103
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.861 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -501.179144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.179144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.563363 (E_RNA)
where:
Base-Base interactions energy: -360.839
where: short stacking energy: -142.939
Base-Backbone interact. energy: -0.020
local terms energy: -140.704480
where:
bonds (distance) C4'-P energy: -20.900
bonds (distance) P-C4' energy: -24.546
flat angles C4'-P-C4' energy: -27.776
flat angles P-C4'-P energy: -21.509
tors. eta vs tors. theta energy: -45.974
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -451.244275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.244275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.106191 (E_RNA)
where:
Base-Base interactions energy: -319.455
where: short stacking energy: -114.170
Base-Backbone interact. energy: 3.055
local terms energy: -135.705635
where:
bonds (distance) C4'-P energy: -23.183
bonds (distance) P-C4' energy: -29.526
flat angles C4'-P-C4' energy: -29.564
flat angles P-C4'-P energy: -19.051
tors. eta vs tors. theta energy: -34.382
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -459.007834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.007834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.248068 (E_RNA)
where:
Base-Base interactions energy: -335.102
where: short stacking energy: -116.335
Base-Backbone interact. energy: 0.814
local terms energy: -124.959704
where:
bonds (distance) C4'-P energy: -22.814
bonds (distance) P-C4' energy: -24.973
flat angles C4'-P-C4' energy: -25.565
flat angles P-C4'-P energy: -17.216
tors. eta vs tors. theta energy: -34.392
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: 10, replica: 3
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -403.650275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.650275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.527988 (E_RNA)
where:
Base-Base interactions energy: -309.730
where: short stacking energy: -109.230
Base-Backbone interact. energy: -0.137
local terms energy: -98.660671
where:
bonds (distance) C4'-P energy: -20.883
bonds (distance) P-C4' energy: -21.413
flat angles C4'-P-C4' energy: -15.381
flat angles P-C4'-P energy: -10.999
tors. eta vs tors. theta energy: -29.985
Dist. restrs. and SS energy: 4.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -546.539695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.539695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.687339 (E_RNA)
where:
Base-Base interactions energy: -399.678
where: short stacking energy: -152.566
Base-Backbone interact. energy: -0.003
local terms energy: -147.005981
where:
bonds (distance) C4'-P energy: -28.582
bonds (distance) P-C4' energy: -23.956
flat angles C4'-P-C4' energy: -28.131
flat angles P-C4'-P energy: -23.269
tors. eta vs tors. theta energy: -43.069
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: 2, replica: 2
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -544.491575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.491575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.835889 (E_RNA)
where:
Base-Base interactions energy: -392.305
where: short stacking energy: -153.059
Base-Backbone interact. energy: -0.131
local terms energy: -153.050459
where:
bonds (distance) C4'-P energy: -27.064
bonds (distance) P-C4' energy: -27.510
flat angles C4'-P-C4' energy: -28.424
flat angles P-C4'-P energy: -22.428
tors. eta vs tors. theta energy: -47.624
Dist. restrs. and SS energy: 0.344 (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: 7
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -546.440202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.440202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.812806 (E_RNA)
where:
Base-Base interactions energy: -401.361
where: short stacking energy: -158.335
Base-Backbone interact. energy: -0.004
local terms energy: -145.447927
where:
bonds (distance) C4'-P energy: -17.240
bonds (distance) P-C4' energy: -26.589
flat angles C4'-P-C4' energy: -30.245
flat angles P-C4'-P energy: -23.941
tors. eta vs tors. theta energy: -47.433
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -526.916358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.916358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.221500 (E_RNA)
where:
Base-Base interactions energy: -376.437
where: short stacking energy: -148.895
Base-Backbone interact. energy: -0.003
local terms energy: -150.798610
where:
bonds (distance) C4'-P energy: -19.254
bonds (distance) P-C4' energy: -26.933
flat angles C4'-P-C4' energy: -33.863
flat angles P-C4'-P energy: -23.665
tors. eta vs tors. theta energy: -47.083
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -515.373080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.373080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.486987 (E_RNA)
where:
Base-Base interactions energy: -372.295
where: short stacking energy: -134.979
Base-Backbone interact. energy: -0.486
local terms energy: -142.706270
where:
bonds (distance) C4'-P energy: -21.995
bonds (distance) P-C4' energy: -23.029
flat angles C4'-P-C4' energy: -32.858
flat angles P-C4'-P energy: -23.292
tors. eta vs tors. theta energy: -41.532
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: 8
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -509.633237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.633237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.791514 (E_RNA)
where:
Base-Base interactions energy: -373.110
where: short stacking energy: -143.104
Base-Backbone interact. energy: 1.373
local terms energy: -138.054134
where:
bonds (distance) C4'-P energy: -20.369
bonds (distance) P-C4' energy: -26.397
flat angles C4'-P-C4' energy: -27.311
flat angles P-C4'-P energy: -18.266
tors. eta vs tors. theta energy: -45.711
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: 7, replica: 1
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -481.351930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.351930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.681099 (E_RNA)
where:
Base-Base interactions energy: -351.364
where: short stacking energy: -131.941
Base-Backbone interact. energy: -0.107
local terms energy: -130.209960
where:
bonds (distance) C4'-P energy: -25.139
bonds (distance) P-C4' energy: -15.285
flat angles C4'-P-C4' energy: -29.844
flat angles P-C4'-P energy: -20.250
tors. eta vs tors. theta energy: -39.693
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: 8, replica: 10
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -445.559985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.559985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.393405 (E_RNA)
where:
Base-Base interactions energy: -322.349
where: short stacking energy: -116.072
Base-Backbone interact. energy: -0.372
local terms energy: -125.673124
where:
bonds (distance) C4'-P energy: -21.337
bonds (distance) P-C4' energy: -21.054
flat angles C4'-P-C4' energy: -21.794
flat angles P-C4'-P energy: -25.478
tors. eta vs tors. theta energy: -36.010
Dist. restrs. and SS energy: 2.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -438.045891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.045891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.785090 (E_RNA)
where:
Base-Base interactions energy: -313.749
where: short stacking energy: -120.029
Base-Backbone interact. energy: -0.483
local terms energy: -126.552950
where:
bonds (distance) C4'-P energy: -23.052
bonds (distance) P-C4' energy: -18.970
flat angles C4'-P-C4' energy: -26.107
flat angles P-C4'-P energy: -20.940
tors. eta vs tors. theta energy: -37.483
Dist. restrs. and SS energy: 2.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -389.277692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.277692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.469726 (E_RNA)
where:
Base-Base interactions energy: -278.691
where: short stacking energy: -101.097
Base-Backbone interact. energy: -0.730
local terms energy: -118.049076
where:
bonds (distance) C4'-P energy: -23.755
bonds (distance) P-C4' energy: -19.243
flat angles C4'-P-C4' energy: -26.773
flat angles P-C4'-P energy: -19.715
tors. eta vs tors. theta energy: -28.562
Dist. restrs. and SS energy: 8.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -556.528404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.528404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.585819 (E_RNA)
where:
Base-Base interactions energy: -399.081
where: short stacking energy: -151.293
Base-Backbone interact. energy: -0.025
local terms energy: -157.479634
where:
bonds (distance) C4'-P energy: -26.512
bonds (distance) P-C4' energy: -28.699
flat angles C4'-P-C4' energy: -28.043
flat angles P-C4'-P energy: -24.321
tors. eta vs tors. theta energy: -49.905
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: 2, replica: 9
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -556.204572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.204572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.593303 (E_RNA)
where:
Base-Base interactions energy: -392.858
where: short stacking energy: -157.377
Base-Backbone interact. energy: -0.003
local terms energy: -163.733183
where:
bonds (distance) C4'-P energy: -24.058
bonds (distance) P-C4' energy: -27.309
flat angles C4'-P-C4' energy: -33.947
flat angles P-C4'-P energy: -27.224
tors. eta vs tors. theta energy: -51.195
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: 3, replica: 5
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -534.694793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.694793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.943500 (E_RNA)
where:
Base-Base interactions energy: -387.341
where: short stacking energy: -150.174
Base-Backbone interact. energy: -0.129
local terms energy: -147.473029
where:
bonds (distance) C4'-P energy: -18.885
bonds (distance) P-C4' energy: -22.020
flat angles C4'-P-C4' energy: -32.938
flat angles P-C4'-P energy: -25.856
tors. eta vs tors. theta energy: -47.773
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: 4, replica: 7
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -526.187653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.187653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.742473 (E_RNA)
where:
Base-Base interactions energy: -371.662
where: short stacking energy: -141.024
Base-Backbone interact. energy: -0.001
local terms energy: -155.078996
where:
bonds (distance) C4'-P energy: -27.627
bonds (distance) P-C4' energy: -25.447
flat angles C4'-P-C4' energy: -33.977
flat angles P-C4'-P energy: -18.289
tors. eta vs tors. theta energy: -49.739
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -518.275956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.275956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.542443 (E_RNA)
where:
Base-Base interactions energy: -372.654
where: short stacking energy: -141.672
Base-Backbone interact. energy: -0.002
local terms energy: -146.068799
where:
bonds (distance) C4'-P energy: -26.151
bonds (distance) P-C4' energy: -28.796
flat angles C4'-P-C4' energy: -28.364
flat angles P-C4'-P energy: -17.975
tors. eta vs tors. theta energy: -44.783
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -499.223000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.223000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.689853 (E_RNA)
where:
Base-Base interactions energy: -357.137
where: short stacking energy: -136.724
Base-Backbone interact. energy: -0.004
local terms energy: -142.548235
where:
bonds (distance) C4'-P energy: -26.426
bonds (distance) P-C4' energy: -23.145
flat angles C4'-P-C4' energy: -29.187
flat angles P-C4'-P energy: -19.498
tors. eta vs tors. theta energy: -44.292
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: 1
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -501.006996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.006996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.303827 (E_RNA)
where:
Base-Base interactions energy: -364.618
where: short stacking energy: -140.897
Base-Backbone interact. energy: -0.001
local terms energy: -136.684575
where:
bonds (distance) C4'-P energy: -23.165
bonds (distance) P-C4' energy: -23.835
flat angles C4'-P-C4' energy: -24.345
flat angles P-C4'-P energy: -20.780
tors. eta vs tors. theta energy: -44.558
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: 10
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -452.125048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.125048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.474415 (E_RNA)
where:
Base-Base interactions energy: -336.707
where: short stacking energy: -121.490
Base-Backbone interact. energy: -1.019
local terms energy: -114.747809
where:
bonds (distance) C4'-P energy: -13.022
bonds (distance) P-C4' energy: -26.299
flat angles C4'-P-C4' energy: -28.831
flat angles P-C4'-P energy: -13.451
tors. eta vs tors. theta energy: -33.144
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: 9, replica: 3
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -421.426254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.426254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.587055 (E_RNA)
where:
Base-Base interactions energy: -292.530
where: short stacking energy: -104.093
Base-Backbone interact. energy: 0.890
local terms energy: -131.946997
where:
bonds (distance) C4'-P energy: -27.557
bonds (distance) P-C4' energy: -24.922
flat angles C4'-P-C4' energy: -28.364
flat angles P-C4'-P energy: -17.793
tors. eta vs tors. theta energy: -33.310
Dist. restrs. and SS energy: 2.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -436.780685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.780685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.003384 (E_RNA)
where:
Base-Base interactions energy: -303.789
where: short stacking energy: -115.443
Base-Backbone interact. energy: 1.787
local terms energy: -136.000596
where:
bonds (distance) C4'-P energy: -27.573
bonds (distance) P-C4' energy: -29.669
flat angles C4'-P-C4' energy: -28.353
flat angles P-C4'-P energy: -13.916
tors. eta vs tors. theta energy: -36.490
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -551.914030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.914030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.288672 (E_RNA)
where:
Base-Base interactions energy: -387.845
where: short stacking energy: -154.030
Base-Backbone interact. energy: -0.594
local terms energy: -165.319460
where:
bonds (distance) C4'-P energy: -27.842
bonds (distance) P-C4' energy: -27.615
flat angles C4'-P-C4' energy: -33.869
flat angles P-C4'-P energy: -26.598
tors. eta vs tors. theta energy: -49.397
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -553.385207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.385207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.724470 (E_RNA)
where:
Base-Base interactions energy: -392.736
where: short stacking energy: -155.397
Base-Backbone interact. energy: -0.002
local terms energy: -160.986547
where:
bonds (distance) C4'-P energy: -22.509
bonds (distance) P-C4' energy: -28.504
flat angles C4'-P-C4' energy: -33.050
flat angles P-C4'-P energy: -26.699
tors. eta vs tors. theta energy: -50.223
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: 5
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -531.509218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.509218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.582790 (E_RNA)
where:
Base-Base interactions energy: -381.832
where: short stacking energy: -145.389
Base-Backbone interact. energy: -0.032
local terms energy: -149.718946
where:
bonds (distance) C4'-P energy: -26.661
bonds (distance) P-C4' energy: -25.990
flat angles C4'-P-C4' energy: -26.695
flat angles P-C4'-P energy: -24.604
tors. eta vs tors. theta energy: -45.770
Dist. restrs. and SS energy: 0.074 (S_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: 91
Temperature: 1.050000
Total energy: -524.747139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.747139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.958592 (E_RNA)
where:
Base-Base interactions energy: -374.178
where: short stacking energy: -146.171
Base-Backbone interact. energy: -0.001
local terms energy: -152.270522
where:
bonds (distance) C4'-P energy: -24.292
bonds (distance) P-C4' energy: -25.544
flat angles C4'-P-C4' energy: -30.359
flat angles P-C4'-P energy: -24.498
tors. eta vs tors. theta energy: -47.577
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -519.621825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.621825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.104897 (E_RNA)
where:
Base-Base interactions energy: -371.897
where: short stacking energy: -139.069
Base-Backbone interact. energy: -0.014
local terms energy: -148.194089
where:
bonds (distance) C4'-P energy: -25.671
bonds (distance) P-C4' energy: -25.278
flat angles C4'-P-C4' energy: -27.471
flat angles P-C4'-P energy: -22.379
tors. eta vs tors. theta energy: -47.395
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: 1
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -504.517345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.517345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.924089 (E_RNA)
where:
Base-Base interactions energy: -362.964
where: short stacking energy: -142.647
Base-Backbone interact. energy: -0.136
local terms energy: -141.823979
where:
bonds (distance) C4'-P energy: -22.778
bonds (distance) P-C4' energy: -19.549
flat angles C4'-P-C4' energy: -29.041
flat angles P-C4'-P energy: -22.938
tors. eta vs tors. theta energy: -47.518
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: 7, replica: 4
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -491.854967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.854967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.239548 (E_RNA)
where:
Base-Base interactions energy: -368.062
where: short stacking energy: -137.676
Base-Backbone interact. energy: -0.636
local terms energy: -123.541667
where:
bonds (distance) C4'-P energy: -18.477
bonds (distance) P-C4' energy: -24.749
flat angles C4'-P-C4' energy: -31.382
flat angles P-C4'-P energy: -7.667
tors. eta vs tors. theta energy: -41.266
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: 10
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -455.815968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.815968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.638435 (E_RNA)
where:
Base-Base interactions energy: -327.697
where: short stacking energy: -121.040
Base-Backbone interact. energy: 1.689
local terms energy: -130.630310
where:
bonds (distance) C4'-P energy: -24.306
bonds (distance) P-C4' energy: -20.990
flat angles C4'-P-C4' energy: -29.047
flat angles P-C4'-P energy: -20.946
tors. eta vs tors. theta energy: -35.341
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: 3
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -421.376534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.376534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.397058 (E_RNA)
where:
Base-Base interactions energy: -310.646
where: short stacking energy: -115.860
Base-Backbone interact. energy: -1.317
local terms energy: -112.434377
where:
bonds (distance) C4'-P energy: -20.042
bonds (distance) P-C4' energy: -16.160
flat angles C4'-P-C4' energy: -27.635
flat angles P-C4'-P energy: -14.990
tors. eta vs tors. theta energy: -33.607
Dist. restrs. and SS energy: 3.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -410.603171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.603171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.917766 (E_RNA)
where:
Base-Base interactions energy: -296.077
where: short stacking energy: -102.197
Base-Backbone interact. energy: -0.903
local terms energy: -117.937981
where:
bonds (distance) C4'-P energy: -28.984
bonds (distance) P-C4' energy: -25.472
flat angles C4'-P-C4' energy: -17.613
flat angles P-C4'-P energy: -13.093
tors. eta vs tors. theta energy: -32.777
Dist. restrs. and SS energy: 4.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -555.879321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.879321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.347009 (E_RNA)
where:
Base-Base interactions energy: -400.880
where: short stacking energy: -157.454
Base-Backbone interact. energy: -0.037
local terms energy: -156.378229
where:
bonds (distance) C4'-P energy: -30.314
bonds (distance) P-C4' energy: -18.762
flat angles C4'-P-C4' energy: -31.799
flat angles P-C4'-P energy: -24.519
tors. eta vs tors. theta energy: -50.983
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -552.558139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.558139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.759915 (E_RNA)
where:
Base-Base interactions energy: -391.227
where: short stacking energy: -159.532
Base-Backbone interact. energy: -0.002
local terms energy: -161.531445
where:
bonds (distance) C4'-P energy: -29.978
bonds (distance) P-C4' energy: -28.710
flat angles C4'-P-C4' energy: -32.378
flat angles P-C4'-P energy: -22.592
tors. eta vs tors. theta energy: -47.873
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: 3, replica: 8
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -532.019377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.019377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.489832 (E_RNA)
where:
Base-Base interactions energy: -376.520
where: short stacking energy: -142.331
Base-Backbone interact. energy: -0.014
local terms energy: -156.109070
where:
bonds (distance) C4'-P energy: -30.596
bonds (distance) P-C4' energy: -24.034
flat angles C4'-P-C4' energy: -33.207
flat angles P-C4'-P energy: -24.615
tors. eta vs tors. theta energy: -43.658
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -521.400889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.400889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.738609 (E_RNA)
where:
Base-Base interactions energy: -371.821
where: short stacking energy: -144.389
Base-Backbone interact. energy: -0.609
local terms energy: -149.308562
where:
bonds (distance) C4'-P energy: -27.182
bonds (distance) P-C4' energy: -27.807
flat angles C4'-P-C4' energy: -29.197
flat angles P-C4'-P energy: -18.335
tors. eta vs tors. theta energy: -46.788
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -512.072000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.072000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.660417 (E_RNA)
where:
Base-Base interactions energy: -378.199
where: short stacking energy: -146.342
Base-Backbone interact. energy: -0.290
local terms energy: -134.171028
where:
bonds (distance) C4'-P energy: -14.888
bonds (distance) P-C4' energy: -27.344
flat angles C4'-P-C4' energy: -29.367
flat angles P-C4'-P energy: -21.586
tors. eta vs tors. theta energy: -40.987
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: 7
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -510.141908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.141908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.387059 (E_RNA)
where:
Base-Base interactions energy: -363.040
where: short stacking energy: -142.365
Base-Backbone interact. energy: 0.102
local terms energy: -147.448306
where:
bonds (distance) C4'-P energy: -25.577
bonds (distance) P-C4' energy: -23.995
flat angles C4'-P-C4' energy: -30.772
flat angles P-C4'-P energy: -25.892
tors. eta vs tors. theta energy: -41.212
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: 7, replica: 4
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -510.228458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.228458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.889857 (E_RNA)
where:
Base-Base interactions energy: -382.213
where: short stacking energy: -142.574
Base-Backbone interact. energy: -1.005
local terms energy: -127.672264
where:
bonds (distance) C4'-P energy: -20.796
bonds (distance) P-C4' energy: -16.196
flat angles C4'-P-C4' energy: -32.581
flat angles P-C4'-P energy: -13.765
tors. eta vs tors. theta energy: -44.334
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: 10
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -441.579822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.579822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.869785 (E_RNA)
where:
Base-Base interactions energy: -305.798
where: short stacking energy: -113.324
Base-Backbone interact. energy: -0.614
local terms energy: -139.457367
where:
bonds (distance) C4'-P energy: -29.323
bonds (distance) P-C4' energy: -27.821
flat angles C4'-P-C4' energy: -26.637
flat angles P-C4'-P energy: -20.438
tors. eta vs tors. theta energy: -35.237
Dist. restrs. and SS energy: 4.290 (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: 6
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -414.986909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.986909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.949080 (E_RNA)
where:
Base-Base interactions energy: -292.631
where: short stacking energy: -102.424
Base-Backbone interact. energy: -1.033
local terms energy: -126.284494
where:
bonds (distance) C4'-P energy: -22.808
bonds (distance) P-C4' energy: -23.006
flat angles C4'-P-C4' energy: -28.188
flat angles P-C4'-P energy: -22.090
tors. eta vs tors. theta energy: -30.194
Dist. restrs. and SS energy: 4.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -412.938805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.938805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.786966 (E_RNA)
where:
Base-Base interactions energy: -305.942
where: short stacking energy: -116.497
Base-Backbone interact. energy: 1.148
local terms energy: -109.992760
where:
bonds (distance) C4'-P energy: -18.426
bonds (distance) P-C4' energy: -17.372
flat angles C4'-P-C4' energy: -24.167
flat angles P-C4'-P energy: -20.945
tors. eta vs tors. theta energy: -29.083
Dist. restrs. and SS energy: 1.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -557.937128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.937128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.048044 (E_RNA)
where:
Base-Base interactions energy: -403.799
where: short stacking energy: -151.703
Base-Backbone interact. energy: -0.003
local terms energy: -156.165974
where:
bonds (distance) C4'-P energy: -29.788
bonds (distance) P-C4' energy: -25.536
flat angles C4'-P-C4' energy: -32.651
flat angles P-C4'-P energy: -21.147
tors. eta vs tors. theta energy: -47.044
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.921 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -546.045580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.045580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.160402 (E_RNA)
where:
Base-Base interactions energy: -383.807
where: short stacking energy: -152.854
Base-Backbone interact. energy: -0.004
local terms energy: -162.642233
where:
bonds (distance) C4'-P energy: -29.857
bonds (distance) P-C4' energy: -32.267
flat angles C4'-P-C4' energy: -31.498
flat angles P-C4'-P energy: -19.933
tors. eta vs tors. theta energy: -49.086
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -537.467053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.467053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.432584 (E_RNA)
where:
Base-Base interactions energy: -374.355
where: short stacking energy: -145.260
Base-Backbone interact. energy: -0.204
local terms energy: -163.873497
where:
bonds (distance) C4'-P energy: -30.243
bonds (distance) P-C4' energy: -29.793
flat angles C4'-P-C4' energy: -32.395
flat angles P-C4'-P energy: -22.600
tors. eta vs tors. theta energy: -48.844
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: 4, replica: 5
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -526.002988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.002988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.064044 (E_RNA)
where:
Base-Base interactions energy: -375.498
where: short stacking energy: -138.959
Base-Backbone interact. energy: -0.013
local terms energy: -150.552559
where:
bonds (distance) C4'-P energy: -26.041
bonds (distance) P-C4' energy: -23.178
flat angles C4'-P-C4' energy: -31.089
flat angles P-C4'-P energy: -22.930
tors. eta vs tors. theta energy: -47.315
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -515.585810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.585810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.900842 (E_RNA)
where:
Base-Base interactions energy: -363.726
where: short stacking energy: -136.082
Base-Backbone interact. energy: -0.012
local terms energy: -152.162422
where:
bonds (distance) C4'-P energy: -22.732
bonds (distance) P-C4' energy: -27.223
flat angles C4'-P-C4' energy: -31.860
flat angles P-C4'-P energy: -24.077
tors. eta vs tors. theta energy: -46.270
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: 4
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -514.573081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.573081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.918870 (E_RNA)
where:
Base-Base interactions energy: -371.041
where: short stacking energy: -136.593
Base-Backbone interact. energy: -0.041
local terms energy: -143.836370
where:
bonds (distance) C4'-P energy: -20.549
bonds (distance) P-C4' energy: -25.405
flat angles C4'-P-C4' energy: -29.931
flat angles P-C4'-P energy: -25.237
tors. eta vs tors. theta energy: -42.714
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: 7, replica: 7
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -501.514618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.514618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.706251 (E_RNA)
where:
Base-Base interactions energy: -361.335
where: short stacking energy: -135.996
Base-Backbone interact. energy: -0.114
local terms energy: -140.256821
where:
bonds (distance) C4'-P energy: -24.980
bonds (distance) P-C4' energy: -22.767
flat angles C4'-P-C4' energy: -28.026
flat angles P-C4'-P energy: -22.215
tors. eta vs tors. theta energy: -42.269
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -433.034697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.034697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.330864 (E_RNA)
where:
Base-Base interactions energy: -315.926
where: short stacking energy: -110.746
Base-Backbone interact. energy: 4.997
local terms energy: -123.402339
where:
bonds (distance) C4'-P energy: -19.077
bonds (distance) P-C4' energy: -27.359
flat angles C4'-P-C4' energy: -27.178
flat angles P-C4'-P energy: -14.957
tors. eta vs tors. theta energy: -34.832
Dist. restrs. and SS energy: 1.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -432.810498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.810498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.128485 (E_RNA)
where:
Base-Base interactions energy: -302.534
where: short stacking energy: -103.697
Base-Backbone interact. energy: -0.539
local terms energy: -134.055193
where:
bonds (distance) C4'-P energy: -26.164
bonds (distance) P-C4' energy: -20.649
flat angles C4'-P-C4' energy: -30.603
flat angles P-C4'-P energy: -24.654
tors. eta vs tors. theta energy: -31.984
Dist. restrs. and SS energy: 4.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -434.324090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.324090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.367030 (E_RNA)
where:
Base-Base interactions energy: -315.378
where: short stacking energy: -115.632
Base-Backbone interact. energy: -0.369
local terms energy: -119.620848
where:
bonds (distance) C4'-P energy: -16.965
bonds (distance) P-C4' energy: -22.875
flat angles C4'-P-C4' energy: -30.363
flat angles P-C4'-P energy: -16.151
tors. eta vs tors. theta energy: -33.266
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: 1, replica: 8
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -550.457412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.457412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.658290 (E_RNA)
where:
Base-Base interactions energy: -388.952
where: short stacking energy: -149.737
Base-Backbone interact. energy: -0.001
local terms energy: -162.119880
where:
bonds (distance) C4'-P energy: -28.877
bonds (distance) P-C4' energy: -28.819
flat angles C4'-P-C4' energy: -34.185
flat angles P-C4'-P energy: -21.827
tors. eta vs tors. theta energy: -48.412
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -541.704704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.704704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.167761 (E_RNA)
where:
Base-Base interactions energy: -385.826
where: short stacking energy: -152.019
Base-Backbone interact. energy: -0.037
local terms energy: -156.304519
where:
bonds (distance) C4'-P energy: -25.537
bonds (distance) P-C4' energy: -28.107
flat angles C4'-P-C4' energy: -30.704
flat angles P-C4'-P energy: -25.017
tors. eta vs tors. theta energy: -46.939
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: 3, replica: 9
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -526.380269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.380269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.467672 (E_RNA)
where:
Base-Base interactions energy: -371.180
where: short stacking energy: -148.737
Base-Backbone interact. energy: 1.047
local terms energy: -156.335276
where:
bonds (distance) C4'-P energy: -31.654
bonds (distance) P-C4' energy: -28.408
flat angles C4'-P-C4' energy: -26.930
flat angles P-C4'-P energy: -23.458
tors. eta vs tors. theta energy: -45.885
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: 94
Temperature: 1.050000
Total energy: -526.818891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.818891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.241496 (E_RNA)
where:
Base-Base interactions energy: -384.483
where: short stacking energy: -150.118
Base-Backbone interact. energy: -0.005
local terms energy: -142.753786
where:
bonds (distance) C4'-P energy: -21.710
bonds (distance) P-C4' energy: -21.501
flat angles C4'-P-C4' energy: -30.673
flat angles P-C4'-P energy: -23.308
tors. eta vs tors. theta energy: -45.562
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -528.851147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.851147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.962201 (E_RNA)
where:
Base-Base interactions energy: -381.252
where: short stacking energy: -147.998
Base-Backbone interact. energy: -0.244
local terms energy: -147.466478
where:
bonds (distance) C4'-P energy: -29.636
bonds (distance) P-C4' energy: -23.686
flat angles C4'-P-C4' energy: -30.322
flat angles P-C4'-P energy: -16.441
tors. eta vs tors. theta energy: -47.381
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -501.674016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.674016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.005436 (E_RNA)
where:
Base-Base interactions energy: -365.925
where: short stacking energy: -134.795
Base-Backbone interact. energy: -0.331
local terms energy: -135.749692
where:
bonds (distance) C4'-P energy: -19.563
bonds (distance) P-C4' energy: -21.058
flat angles C4'-P-C4' energy: -30.965
flat angles P-C4'-P energy: -22.367
tors. eta vs tors. theta energy: -41.797
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -497.108921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.108921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.318564 (E_RNA)
where:
Base-Base interactions energy: -368.256
where: short stacking energy: -135.173
Base-Backbone interact. energy: -0.014
local terms energy: -131.565126
where:
bonds (distance) C4'-P energy: -20.416
bonds (distance) P-C4' energy: -22.896
flat angles C4'-P-C4' energy: -27.151
flat angles P-C4'-P energy: -20.788
tors. eta vs tors. theta energy: -40.314
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.516 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -440.204305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.204305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.684864 (E_RNA)
where:
Base-Base interactions energy: -315.989
where: short stacking energy: -112.019
Base-Backbone interact. energy: -0.716
local terms energy: -124.979454
where:
bonds (distance) C4'-P energy: -24.467
bonds (distance) P-C4' energy: -23.284
flat angles C4'-P-C4' energy: -34.363
flat angles P-C4'-P energy: -16.019
tors. eta vs tors. theta energy: -26.847
Dist. restrs. and SS energy: 1.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -418.431994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.431994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.125143 (E_RNA)
where:
Base-Base interactions energy: -300.546
where: short stacking energy: -116.671
Base-Backbone interact. energy: 1.361
local terms energy: -121.939711
where:
bonds (distance) C4'-P energy: -20.477
bonds (distance) P-C4' energy: -20.184
flat angles C4'-P-C4' energy: -30.876
flat angles P-C4'-P energy: -21.561
tors. eta vs tors. theta energy: -28.842
Dist. restrs. and SS energy: 2.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -421.551043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.551043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.790033 (E_RNA)
where:
Base-Base interactions energy: -309.378
where: short stacking energy: -107.953
Base-Backbone interact. energy: 0.188
local terms energy: -113.788974
where:
bonds (distance) C4'-P energy: -20.128
bonds (distance) P-C4' energy: -23.072
flat angles C4'-P-C4' energy: -22.008
flat angles P-C4'-P energy: -15.790
tors. eta vs tors. theta energy: -32.792
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -556.715787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.715787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.023051 (E_RNA)
where:
Base-Base interactions energy: -390.600
where: short stacking energy: -144.926
Base-Backbone interact. energy: -0.662
local terms energy: -166.071372
where:
bonds (distance) C4'-P energy: -30.479
bonds (distance) P-C4' energy: -30.316
flat angles C4'-P-C4' energy: -32.282
flat angles P-C4'-P energy: -24.293
tors. eta vs tors. theta energy: -48.703
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -543.365902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.365902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.452828 (E_RNA)
where:
Base-Base interactions energy: -389.371
where: short stacking energy: -147.761
Base-Backbone interact. energy: -0.004
local terms energy: -154.077804
where:
bonds (distance) C4'-P energy: -23.026
bonds (distance) P-C4' energy: -26.590
flat angles C4'-P-C4' energy: -33.587
flat angles P-C4'-P energy: -23.874
tors. eta vs tors. theta energy: -47.000
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: 3, replica: 2
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -534.769054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.769054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.062001 (E_RNA)
where:
Base-Base interactions energy: -376.774
where: short stacking energy: -141.384
Base-Backbone interact. energy: 0.001
local terms energy: -158.288394
where:
bonds (distance) C4'-P energy: -27.497
bonds (distance) P-C4' energy: -27.654
flat angles C4'-P-C4' energy: -36.267
flat angles P-C4'-P energy: -21.319
tors. eta vs tors. theta energy: -45.551
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: 4, replica: 1
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -524.960376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.960376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.115986 (E_RNA)
where:
Base-Base interactions energy: -392.958
where: short stacking energy: -143.854
Base-Backbone interact. energy: 0.028
local terms energy: -132.253622
where:
bonds (distance) C4'-P energy: -19.159
bonds (distance) P-C4' energy: -18.677
flat angles C4'-P-C4' energy: -29.128
flat angles P-C4'-P energy: -22.606
tors. eta vs tors. theta energy: -42.683
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -535.250408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.250408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.742403 (E_RNA)
where:
Base-Base interactions energy: -381.422
where: short stacking energy: -147.876
Base-Backbone interact. energy: -0.217
local terms energy: -154.102788
where:
bonds (distance) C4'-P energy: -25.146
bonds (distance) P-C4' energy: -29.221
flat angles C4'-P-C4' energy: -31.635
flat angles P-C4'-P energy: -19.327
tors. eta vs tors. theta energy: -48.774
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: 6, replica: 7
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -515.549898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.549898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.127563 (E_RNA)
where:
Base-Base interactions energy: -371.689
where: short stacking energy: -143.118
Base-Backbone interact. energy: -0.005
local terms energy: -144.433969
where:
bonds (distance) C4'-P energy: -26.128
bonds (distance) P-C4' energy: -20.242
flat angles C4'-P-C4' energy: -27.530
flat angles P-C4'-P energy: -23.014
tors. eta vs tors. theta energy: -47.521
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: 4
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -484.294153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.294153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.755145 (E_RNA)
where:
Base-Base interactions energy: -341.370
where: short stacking energy: -126.303
Base-Backbone interact. energy: -1.024
local terms energy: -143.530024
where:
bonds (distance) C4'-P energy: -27.520
bonds (distance) P-C4' energy: -27.689
flat angles C4'-P-C4' energy: -25.755
flat angles P-C4'-P energy: -17.178
tors. eta vs tors. theta energy: -45.388
Dist. restrs. and SS energy: 0.461 (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: 10
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -445.643293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.643293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.410479 (E_RNA)
where:
Base-Base interactions energy: -331.180
where: short stacking energy: -115.756
Base-Backbone interact. energy: 4.720
local terms energy: -119.950643
where:
bonds (distance) C4'-P energy: -24.610
bonds (distance) P-C4' energy: -21.360
flat angles C4'-P-C4' energy: -25.896
flat angles P-C4'-P energy: -15.639
tors. eta vs tors. theta energy: -32.446
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -424.278771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.278771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.937213 (E_RNA)
where:
Base-Base interactions energy: -302.967
where: short stacking energy: -106.904
Base-Backbone interact. energy: 0.831
local terms energy: -124.800687
where:
bonds (distance) C4'-P energy: -24.020
bonds (distance) P-C4' energy: -30.927
flat angles C4'-P-C4' energy: -21.195
flat angles P-C4'-P energy: -18.442
tors. eta vs tors. theta energy: -30.217
Dist. restrs. and SS energy: 2.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -407.068978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.068978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.973687 (E_RNA)
where:
Base-Base interactions energy: -293.638
where: short stacking energy: -106.856
Base-Backbone interact. energy: -0.585
local terms energy: -116.751441
where:
bonds (distance) C4'-P energy: -25.132
bonds (distance) P-C4' energy: -20.471
flat angles C4'-P-C4' energy: -25.607
flat angles P-C4'-P energy: -14.922
tors. eta vs tors. theta energy: -30.620
Dist. restrs. and SS energy: 3.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -562.063247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.063247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.211576 (E_RNA)
where:
Base-Base interactions energy: -398.306
where: short stacking energy: -150.186
Base-Backbone interact. energy: -0.000
local terms energy: -166.969615
where:
bonds (distance) C4'-P energy: -27.357
bonds (distance) P-C4' energy: -29.191
flat angles C4'-P-C4' energy: -33.963
flat angles P-C4'-P energy: -27.097
tors. eta vs tors. theta energy: -49.362
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.064 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -535.341533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.341533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.671419 (E_RNA)
where:
Base-Base interactions energy: -382.481
where: short stacking energy: -154.097
Base-Backbone interact. energy: -0.022
local terms energy: -153.168498
where:
bonds (distance) C4'-P energy: -28.091
bonds (distance) P-C4' energy: -24.646
flat angles C4'-P-C4' energy: -28.892
flat angles P-C4'-P energy: -20.508
tors. eta vs tors. theta energy: -51.032
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: 96
Temperature: 1.000000
Total energy: -541.090808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.090808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.221056 (E_RNA)
where:
Base-Base interactions energy: -385.086
where: short stacking energy: -150.972
Base-Backbone interact. energy: -0.030
local terms energy: -156.675762
where:
bonds (distance) C4'-P energy: -25.121
bonds (distance) P-C4' energy: -28.709
flat angles C4'-P-C4' energy: -33.834
flat angles P-C4'-P energy: -20.934
tors. eta vs tors. theta energy: -48.078
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -527.546682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.546682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.932514 (E_RNA)
where:
Base-Base interactions energy: -379.076
where: short stacking energy: -142.340
Base-Backbone interact. energy: -0.165
local terms energy: -148.691215
where:
bonds (distance) C4'-P energy: -24.840
bonds (distance) P-C4' energy: -31.162
flat angles C4'-P-C4' energy: -30.088
flat angles P-C4'-P energy: -15.259
tors. eta vs tors. theta energy: -47.342
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: 5
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -514.271460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.271460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.501082 (E_RNA)
where:
Base-Base interactions energy: -375.724
where: short stacking energy: -145.106
Base-Backbone interact. energy: -0.010
local terms energy: -138.766678
where:
bonds (distance) C4'-P energy: -20.331
bonds (distance) P-C4' energy: -29.136
flat angles C4'-P-C4' energy: -25.784
flat angles P-C4'-P energy: -19.026
tors. eta vs tors. theta energy: -44.490
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: 6, replica: 7
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -516.912199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.912199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.148385 (E_RNA)
where:
Base-Base interactions energy: -362.311
where: short stacking energy: -139.065
Base-Backbone interact. energy: -0.049
local terms energy: -154.787473
where:
bonds (distance) C4'-P energy: -23.764
bonds (distance) P-C4' energy: -32.565
flat angles C4'-P-C4' energy: -31.587
flat angles P-C4'-P energy: -25.589
tors. eta vs tors. theta energy: -41.283
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: 7, replica: 4
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -499.576544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.576544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.987378 (E_RNA)
where:
Base-Base interactions energy: -360.438
where: short stacking energy: -132.753
Base-Backbone interact. energy: -0.003
local terms energy: -139.545894
where:
bonds (distance) C4'-P energy: -16.743
bonds (distance) P-C4' energy: -25.593
flat angles C4'-P-C4' energy: -30.518
flat angles P-C4'-P energy: -18.513
tors. eta vs tors. theta energy: -48.179
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: 10
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -449.301095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.301095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.427939 (E_RNA)
where:
Base-Base interactions energy: -329.976
where: short stacking energy: -114.038
Base-Backbone interact. energy: 1.358
local terms energy: -121.809911
where:
bonds (distance) C4'-P energy: -18.931
bonds (distance) P-C4' energy: -20.483
flat angles C4'-P-C4' energy: -27.412
flat angles P-C4'-P energy: -19.189
tors. eta vs tors. theta energy: -35.796
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -412.524191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.524191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.275175 (E_RNA)
where:
Base-Base interactions energy: -315.017
where: short stacking energy: -102.574
Base-Backbone interact. energy: 1.525
local terms energy: -102.782835
where:
bonds (distance) C4'-P energy: -23.108
bonds (distance) P-C4' energy: -10.996
flat angles C4'-P-C4' energy: -25.713
flat angles P-C4'-P energy: -13.809
tors. eta vs tors. theta energy: -29.157
Dist. restrs. and SS energy: 3.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -416.051196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.051196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.589832 (E_RNA)
where:
Base-Base interactions energy: -311.687
where: short stacking energy: -118.528
Base-Backbone interact. energy: 4.582
local terms energy: -113.484453
where:
bonds (distance) C4'-P energy: -21.075
bonds (distance) P-C4' energy: -23.668
flat angles C4'-P-C4' energy: -24.645
flat angles P-C4'-P energy: -13.012
tors. eta vs tors. theta energy: -31.084
Dist. restrs. and SS energy: 4.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -554.435812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.435812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.621854 (E_RNA)
where:
Base-Base interactions energy: -395.756
where: short stacking energy: -152.570
Base-Backbone interact. energy: 1.557
local terms energy: -160.623954
where:
bonds (distance) C4'-P energy: -28.703
bonds (distance) P-C4' energy: -28.447
flat angles C4'-P-C4' energy: -30.247
flat angles P-C4'-P energy: -23.948
tors. eta vs tors. theta energy: -49.279
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -550.090672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.090672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.113698 (E_RNA)
where:
Base-Base interactions energy: -386.928
where: short stacking energy: -149.343
Base-Backbone interact. energy: -0.009
local terms energy: -164.592570
where:
bonds (distance) C4'-P energy: -28.608
bonds (distance) P-C4' energy: -26.967
flat angles C4'-P-C4' energy: -32.930
flat angles P-C4'-P energy: -27.918
tors. eta vs tors. theta energy: -48.170
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -536.750297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.750297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.023279 (E_RNA)
where:
Base-Base interactions energy: -382.769
where: short stacking energy: -147.902
Base-Backbone interact. energy: -0.001
local terms energy: -154.253333
where:
bonds (distance) C4'-P energy: -18.076
bonds (distance) P-C4' energy: -31.573
flat angles C4'-P-C4' energy: -31.454
flat angles P-C4'-P energy: -22.152
tors. eta vs tors. theta energy: -50.998
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: 1
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -524.384519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.384519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.459475 (E_RNA)
where:
Base-Base interactions energy: -378.141
where: short stacking energy: -145.202
Base-Backbone interact. energy: 0.044
local terms energy: -146.362609
where:
bonds (distance) C4'-P energy: -21.949
bonds (distance) P-C4' energy: -26.190
flat angles C4'-P-C4' energy: -31.627
flat angles P-C4'-P energy: -21.152
tors. eta vs tors. theta energy: -45.445
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -528.836037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.836037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.493431 (E_RNA)
where:
Base-Base interactions energy: -375.324
where: short stacking energy: -148.113
Base-Backbone interact. energy: -0.013
local terms energy: -154.265811
where:
bonds (distance) C4'-P energy: -25.655
bonds (distance) P-C4' energy: -31.476
flat angles C4'-P-C4' energy: -26.100
flat angles P-C4'-P energy: -22.615
tors. eta vs tors. theta energy: -48.419
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -511.269648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.269648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.142040 (E_RNA)
where:
Base-Base interactions energy: -364.384
where: short stacking energy: -141.669
Base-Backbone interact. energy: -0.123
local terms energy: -147.635276
where:
bonds (distance) C4'-P energy: -25.725
bonds (distance) P-C4' energy: -28.936
flat angles C4'-P-C4' energy: -29.724
flat angles P-C4'-P energy: -15.204
tors. eta vs tors. theta energy: -48.046
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: 97
Temperature: 1.200000
Total energy: -509.632704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.632704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.230868 (E_RNA)
where:
Base-Base interactions energy: -360.011
where: short stacking energy: -136.772
Base-Backbone interact. energy: -0.602
local terms energy: -150.618161
where:
bonds (distance) C4'-P energy: -27.213
bonds (distance) P-C4' energy: -27.755
flat angles C4'-P-C4' energy: -28.240
flat angles P-C4'-P energy: -24.010
tors. eta vs tors. theta energy: -43.400
Dist. restrs. and SS energy: 1.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -447.026361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.026361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.092130 (E_RNA)
where:
Base-Base interactions energy: -319.890
where: short stacking energy: -109.392
Base-Backbone interact. energy: 1.176
local terms energy: -129.378315
where:
bonds (distance) C4'-P energy: -20.802
bonds (distance) P-C4' energy: -31.974
flat angles C4'-P-C4' energy: -23.021
flat angles P-C4'-P energy: -20.424
tors. eta vs tors. theta energy: -33.156
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: 9, replica: 6
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -415.015116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.015116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.932737 (E_RNA)
where:
Base-Base interactions energy: -302.860
where: short stacking energy: -104.897
Base-Backbone interact. energy: -0.107
local terms energy: -112.965722
where:
bonds (distance) C4'-P energy: -27.361
bonds (distance) P-C4' energy: -25.844
flat angles C4'-P-C4' energy: -17.315
flat angles P-C4'-P energy: -12.497
tors. eta vs tors. theta energy: -29.949
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: 10, replica: 3
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -394.903848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.903848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.271307 (E_RNA)
where:
Base-Base interactions energy: -292.232
where: short stacking energy: -95.867
Base-Backbone interact. energy: -0.476
local terms energy: -104.562932
where:
bonds (distance) C4'-P energy: -24.205
bonds (distance) P-C4' energy: -18.934
flat angles C4'-P-C4' energy: -14.884
flat angles P-C4'-P energy: -21.064
tors. eta vs tors. theta energy: -25.474
Dist. restrs. and SS energy: 2.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -546.859900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.859900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.123482 (E_RNA)
where:
Base-Base interactions energy: -385.933
where: short stacking energy: -145.528
Base-Backbone interact. energy: -0.309
local terms energy: -161.875859
where:
bonds (distance) C4'-P energy: -30.819
bonds (distance) P-C4' energy: -27.475
flat angles C4'-P-C4' energy: -33.073
flat angles P-C4'-P energy: -22.609
tors. eta vs tors. theta energy: -47.901
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -550.395475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.395475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.440058 (E_RNA)
where:
Base-Base interactions energy: -393.641
where: short stacking energy: -154.327
Base-Backbone interact. energy: -0.003
local terms energy: -159.074387
where:
bonds (distance) C4'-P energy: -24.628
bonds (distance) P-C4' energy: -28.004
flat angles C4'-P-C4' energy: -34.858
flat angles P-C4'-P energy: -22.666
tors. eta vs tors. theta energy: -48.918
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.278 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -539.558182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.558182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.036155 (E_RNA)
where:
Base-Base interactions energy: -375.675
where: short stacking energy: -145.045
Base-Backbone interact. energy: -0.161
local terms energy: -164.200187
where:
bonds (distance) C4'-P energy: -27.229
bonds (distance) P-C4' energy: -29.212
flat angles C4'-P-C4' energy: -32.723
flat angles P-C4'-P energy: -25.075
tors. eta vs tors. theta energy: -49.962
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: 4, replica: 1
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -514.999954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.999954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.194723 (E_RNA)
where:
Base-Base interactions energy: -376.326
where: short stacking energy: -141.238
Base-Backbone interact. energy: -0.087
local terms energy: -138.781997
where:
bonds (distance) C4'-P energy: -25.067
bonds (distance) P-C4' energy: -21.172
flat angles C4'-P-C4' energy: -26.989
flat angles P-C4'-P energy: -23.067
tors. eta vs tors. theta energy: -42.486
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: 4
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -517.277293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.277293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.548822 (E_RNA)
where:
Base-Base interactions energy: -364.867
where: short stacking energy: -144.483
Base-Backbone interact. energy: -0.011
local terms energy: -152.671117
where:
bonds (distance) C4'-P energy: -25.088
bonds (distance) P-C4' energy: -30.820
flat angles C4'-P-C4' energy: -27.172
flat angles P-C4'-P energy: -24.382
tors. eta vs tors. theta energy: -45.210
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: 6, replica: 5
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -510.486893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.486893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.148137 (E_RNA)
where:
Base-Base interactions energy: -367.448
where: short stacking energy: -141.220
Base-Backbone interact. energy: -0.002
local terms energy: -143.698284
where:
bonds (distance) C4'-P energy: -20.011
bonds (distance) P-C4' energy: -28.060
flat angles C4'-P-C4' energy: -30.793
flat angles P-C4'-P energy: -25.213
tors. eta vs tors. theta energy: -39.621
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: 98
Temperature: 1.200000
Total energy: -516.903896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.903896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.029766 (E_RNA)
where:
Base-Base interactions energy: -370.221
where: short stacking energy: -135.594
Base-Backbone interact. energy: -0.122
local terms energy: -146.686830
where:
bonds (distance) C4'-P energy: -26.765
bonds (distance) P-C4' energy: -26.924
flat angles C4'-P-C4' energy: -28.874
flat angles P-C4'-P energy: -20.667
tors. eta vs tors. theta energy: -43.457
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: 98
Temperature: 1.250000
Total energy: -447.073740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.073740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.217333 (E_RNA)
where:
Base-Base interactions energy: -327.924
where: short stacking energy: -106.893
Base-Backbone interact. energy: 2.649
local terms energy: -122.942607
where:
bonds (distance) C4'-P energy: -18.431
bonds (distance) P-C4' energy: -30.917
flat angles C4'-P-C4' energy: -23.862
flat angles P-C4'-P energy: -15.321
tors. eta vs tors. theta energy: -34.411
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -435.155879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.155879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.714919 (E_RNA)
where:
Base-Base interactions energy: -304.641
where: short stacking energy: -104.922
Base-Backbone interact. energy: -1.050
local terms energy: -133.023749
where:
bonds (distance) C4'-P energy: -29.679
bonds (distance) P-C4' energy: -22.496
flat angles C4'-P-C4' energy: -27.127
flat angles P-C4'-P energy: -22.299
tors. eta vs tors. theta energy: -31.424
Dist. restrs. and SS energy: 3.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -416.390560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.390560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.851352 (E_RNA)
where:
Base-Base interactions energy: -311.254
where: short stacking energy: -112.645
Base-Backbone interact. energy: 1.222
local terms energy: -109.819049
where:
bonds (distance) C4'-P energy: -20.687
bonds (distance) P-C4' energy: -13.708
flat angles C4'-P-C4' energy: -25.390
flat angles P-C4'-P energy: -20.685
tors. eta vs tors. theta energy: -29.348
Dist. restrs. and SS energy: 3.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -557.882593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.882593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.074007 (E_RNA)
where:
Base-Base interactions energy: -392.879
where: short stacking energy: -150.843
Base-Backbone interact. energy: -0.005
local terms energy: -165.417371
where:
bonds (distance) C4'-P energy: -25.899
bonds (distance) P-C4' energy: -32.909
flat angles C4'-P-C4' energy: -34.099
flat angles P-C4'-P energy: -23.826
tors. eta vs tors. theta energy: -48.684
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -539.329090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.329090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.909022 (E_RNA)
where:
Base-Base interactions energy: -377.507
where: short stacking energy: -136.846
Base-Backbone interact. energy: -0.006
local terms energy: -162.565166
where:
bonds (distance) C4'-P energy: -31.122
bonds (distance) P-C4' energy: -26.516
flat angles C4'-P-C4' energy: -36.320
flat angles P-C4'-P energy: -23.121
tors. eta vs tors. theta energy: -45.486
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -539.399913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.399913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.677686 (E_RNA)
where:
Base-Base interactions energy: -383.245
where: short stacking energy: -153.650
Base-Backbone interact. energy: -0.001
local terms energy: -156.431605
where:
bonds (distance) C4'-P energy: -26.011
bonds (distance) P-C4' energy: -31.278
flat angles C4'-P-C4' energy: -24.961
flat angles P-C4'-P energy: -26.782
tors. eta vs tors. theta energy: -47.401
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: 99
Temperature: 1.050000
Total energy: -522.596195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.596195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.873788 (E_RNA)
where:
Base-Base interactions energy: -380.318
where: short stacking energy: -146.479
Base-Backbone interact. energy: -0.026
local terms energy: -143.717801
where:
bonds (distance) C4'-P energy: -27.689
bonds (distance) P-C4' energy: -24.184
flat angles C4'-P-C4' energy: -28.510
flat angles P-C4'-P energy: -18.457
tors. eta vs tors. theta energy: -44.877
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -525.574276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.574276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.846957 (E_RNA)
where:
Base-Base interactions energy: -374.270
where: short stacking energy: -142.972
Base-Backbone interact. energy: -0.002
local terms energy: -151.574899
where:
bonds (distance) C4'-P energy: -28.287
bonds (distance) P-C4' energy: -28.681
flat angles C4'-P-C4' energy: -30.715
flat angles P-C4'-P energy: -18.238
tors. eta vs tors. theta energy: -45.654
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: 6, replica: 7
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -501.073794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.073794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.282015 (E_RNA)
where:
Base-Base interactions energy: -353.562
where: short stacking energy: -128.099
Base-Backbone interact. energy: -0.001
local terms energy: -147.718825
where:
bonds (distance) C4'-P energy: -25.230
bonds (distance) P-C4' energy: -32.202
flat angles C4'-P-C4' energy: -25.850
flat angles P-C4'-P energy: -20.048
tors. eta vs tors. theta energy: -44.389
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: 99
Temperature: 1.200000
Total energy: -495.923373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.923373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.202260 (E_RNA)
where:
Base-Base interactions energy: -354.150
where: short stacking energy: -142.845
Base-Backbone interact. energy: -0.004
local terms energy: -142.048003
where:
bonds (distance) C4'-P energy: -26.504
bonds (distance) P-C4' energy: -25.087
flat angles C4'-P-C4' energy: -26.873
flat angles P-C4'-P energy: -22.191
tors. eta vs tors. theta energy: -41.392
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -453.443031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.443031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.595765 (E_RNA)
where:
Base-Base interactions energy: -325.987
where: short stacking energy: -118.634
Base-Backbone interact. energy: 0.147
local terms energy: -127.755435
where:
bonds (distance) C4'-P energy: -20.433
bonds (distance) P-C4' energy: -19.136
flat angles C4'-P-C4' energy: -31.534
flat angles P-C4'-P energy: -19.928
tors. eta vs tors. theta energy: -36.723
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: 9, replica: 6
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -434.057774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.057774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.470993 (E_RNA)
where:
Base-Base interactions energy: -317.638
where: short stacking energy: -104.515
Base-Backbone interact. energy: -0.555
local terms energy: -116.278215
where:
bonds (distance) C4'-P energy: -26.868
bonds (distance) P-C4' energy: -21.284
flat angles C4'-P-C4' energy: -17.455
flat angles P-C4'-P energy: -18.495
tors. eta vs tors. theta energy: -32.176
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -437.747867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.747867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.317584 (E_RNA)
where:
Base-Base interactions energy: -327.113
where: short stacking energy: -118.669
Base-Backbone interact. energy: -0.032
local terms energy: -111.172865
where:
bonds (distance) C4'-P energy: -25.084
bonds (distance) P-C4' energy: -14.229
flat angles C4'-P-C4' energy: -28.310
flat angles P-C4'-P energy: -8.401
tors. eta vs tors. theta energy: -35.149
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: 100
Temperature: 0.900000
Total energy: -553.946617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.946617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.109865 (E_RNA)
where:
Base-Base interactions energy: -395.219
where: short stacking energy: -155.249
Base-Backbone interact. energy: -0.240
local terms energy: -158.650605
where:
bonds (distance) C4'-P energy: -27.425
bonds (distance) P-C4' energy: -28.276
flat angles C4'-P-C4' energy: -29.384
flat angles P-C4'-P energy: -24.070
tors. eta vs tors. theta energy: -49.496
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -545.125482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.125482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.244655 (E_RNA)
where:
Base-Base interactions energy: -391.447
where: short stacking energy: -149.039
Base-Backbone interact. energy: -0.008
local terms energy: -156.194073
where:
bonds (distance) C4'-P energy: -29.559
bonds (distance) P-C4' energy: -23.589
flat angles C4'-P-C4' energy: -31.670
flat angles P-C4'-P energy: -26.064
tors. eta vs tors. theta energy: -45.311
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.404 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -535.460665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.460665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.666941 (E_RNA)
where:
Base-Base interactions energy: -376.813
where: short stacking energy: -141.296
Base-Backbone interact. energy: -0.179
local terms energy: -158.674872
where:
bonds (distance) C4'-P energy: -29.177
bonds (distance) P-C4' energy: -25.573
flat angles C4'-P-C4' energy: -32.665
flat angles P-C4'-P energy: -25.750
tors. eta vs tors. theta energy: -45.511
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -514.021589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.021589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.272664 (E_RNA)
where:
Base-Base interactions energy: -365.562
where: short stacking energy: -133.276
Base-Backbone interact. energy: -0.021
local terms energy: -148.689872
where:
bonds (distance) C4'-P energy: -30.195
bonds (distance) P-C4' energy: -22.623
flat angles C4'-P-C4' energy: -30.953
flat angles P-C4'-P energy: -19.553
tors. eta vs tors. theta energy: -45.366
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: 7
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -525.739444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.739444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.901420 (E_RNA)
where:
Base-Base interactions energy: -365.894
where: short stacking energy: -139.274
Base-Backbone interact. energy: -0.006
local terms energy: -160.001653
where:
bonds (distance) C4'-P energy: -27.617
bonds (distance) P-C4' energy: -31.688
flat angles C4'-P-C4' energy: -30.601
flat angles P-C4'-P energy: -26.067
tors. eta vs tors. theta energy: -44.028
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: 6, replica: 1
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -517.605272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.605272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.811294 (E_RNA)
where:
Base-Base interactions energy: -372.730
where: short stacking energy: -138.277
Base-Backbone interact. energy: -0.030
local terms energy: -145.051206
where:
bonds (distance) C4'-P energy: -24.393
bonds (distance) P-C4' energy: -21.145
flat angles C4'-P-C4' energy: -30.803
flat angles P-C4'-P energy: -24.454
tors. eta vs tors. theta energy: -44.257
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: 7, replica: 10
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -462.428761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.428761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.147586 (E_RNA)
where:
Base-Base interactions energy: -338.629
where: short stacking energy: -124.777
Base-Backbone interact. energy: 0.701
local terms energy: -125.219409
where:
bonds (distance) C4'-P energy: -15.856
bonds (distance) P-C4' energy: -25.378
flat angles C4'-P-C4' energy: -31.664
flat angles P-C4'-P energy: -18.358
tors. eta vs tors. theta energy: -33.963
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: 8, replica: 5
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -502.459948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.459948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.816657 (E_RNA)
where:
Base-Base interactions energy: -368.396
where: short stacking energy: -135.266
Base-Backbone interact. energy: -0.001
local terms energy: -134.419884
where:
bonds (distance) C4'-P energy: -22.850
bonds (distance) P-C4' energy: -23.740
flat angles C4'-P-C4' energy: -27.239
flat angles P-C4'-P energy: -17.264
tors. eta vs tors. theta energy: -43.327
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: 9, replica: 3
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -445.300774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.300774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.221128 (E_RNA)
where:
Base-Base interactions energy: -326.664
where: short stacking energy: -125.828
Base-Backbone interact. energy: 0.716
local terms energy: -122.221166
where:
bonds (distance) C4'-P energy: -15.332
bonds (distance) P-C4' energy: -19.555
flat angles C4'-P-C4' energy: -27.989
flat angles P-C4'-P energy: -17.486
tors. eta vs tors. theta energy: -41.858
Dist. restrs. and SS energy: 1.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -443.842718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.842718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.361789 (E_RNA)
where:
Base-Base interactions energy: -321.370
where: short stacking energy: -115.538
Base-Backbone interact. energy: 6.311
local terms energy: -129.303290
where:
bonds (distance) C4'-P energy: -20.392
bonds (distance) P-C4' energy: -28.026
flat angles C4'-P-C4' energy: -25.664
flat angles P-C4'-P energy: -19.133
tors. eta vs tors. theta energy: -36.088
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: 1, replica: 8
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -567.569289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.569289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.664766 (E_RNA)
where:
Base-Base interactions energy: -408.084
where: short stacking energy: -158.630
Base-Backbone interact. energy: -0.045
local terms energy: -159.536326
where:
bonds (distance) C4'-P energy: -19.769
bonds (distance) P-C4' energy: -27.995
flat angles C4'-P-C4' energy: -35.688
flat angles P-C4'-P energy: -23.669
tors. eta vs tors. theta energy: -52.415
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: 2, replica: 9
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -544.515384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.515384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.747957 (E_RNA)
where:
Base-Base interactions energy: -384.458
where: short stacking energy: -147.970
Base-Backbone interact. energy: -0.015
local terms energy: -160.275264
where:
bonds (distance) C4'-P energy: -28.970
bonds (distance) P-C4' energy: -24.298
flat angles C4'-P-C4' energy: -33.708
flat angles P-C4'-P energy: -23.879
tors. eta vs tors. theta energy: -49.420
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -539.549461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.549461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.938825 (E_RNA)
where:
Base-Base interactions energy: -379.752
where: short stacking energy: -147.989
Base-Backbone interact. energy: -0.013
local terms energy: -160.173881
where:
bonds (distance) C4'-P energy: -31.021
bonds (distance) P-C4' energy: -29.108
flat angles C4'-P-C4' energy: -28.900
flat angles P-C4'-P energy: -23.510
tors. eta vs tors. theta energy: -47.636
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -528.288338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.288338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.476878 (E_RNA)
where:
Base-Base interactions energy: -379.980
where: short stacking energy: -147.294
Base-Backbone interact. energy: -0.083
local terms energy: -148.413859
where:
bonds (distance) C4'-P energy: -21.257
bonds (distance) P-C4' energy: -21.771
flat angles C4'-P-C4' energy: -33.863
flat angles P-C4'-P energy: -21.236
tors. eta vs tors. theta energy: -50.287
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: 5, replica: 4
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -513.567418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.567418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.762573 (E_RNA)
where:
Base-Base interactions energy: -375.561
where: short stacking energy: -144.443
Base-Backbone interact. energy: -0.238
local terms energy: -138.490344
where:
bonds (distance) C4'-P energy: -29.845
bonds (distance) P-C4' energy: -14.011
flat angles C4'-P-C4' energy: -29.199
flat angles P-C4'-P energy: -18.942
tors. eta vs tors. theta energy: -46.492
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -510.400124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.400124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.534718 (E_RNA)
where:
Base-Base interactions energy: -372.860
where: short stacking energy: -149.814
Base-Backbone interact. energy: -0.034
local terms energy: -137.641189
where:
bonds (distance) C4'-P energy: -18.822
bonds (distance) P-C4' energy: -26.860
flat angles C4'-P-C4' energy: -26.738
flat angles P-C4'-P energy: -21.396
tors. eta vs tors. theta energy: -43.824
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: 10
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -447.431412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.431412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.053282 (E_RNA)
where:
Base-Base interactions energy: -339.052
where: short stacking energy: -121.558
Base-Backbone interact. energy: 1.020
local terms energy: -110.021444
where:
bonds (distance) C4'-P energy: -18.426
bonds (distance) P-C4' energy: -26.198
flat angles C4'-P-C4' energy: -22.747
flat angles P-C4'-P energy: -13.120
tors. eta vs tors. theta energy: -29.530
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -445.347153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.347153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.686548 (E_RNA)
where:
Base-Base interactions energy: -331.150
where: short stacking energy: -123.349
Base-Backbone interact. energy: 0.468
local terms energy: -117.800318
where:
bonds (distance) C4'-P energy: -20.528
bonds (distance) P-C4' energy: -22.147
flat angles C4'-P-C4' energy: -26.407
flat angles P-C4'-P energy: -10.836
tors. eta vs tors. theta energy: -37.882
Dist. restrs. and SS energy: 2.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -471.918120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.918120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.035060 (E_RNA)
where:
Base-Base interactions energy: -343.647
where: short stacking energy: -129.146
Base-Backbone interact. energy: -0.274
local terms energy: -128.114619
where:
bonds (distance) C4'-P energy: -18.763
bonds (distance) P-C4' energy: -20.931
flat angles C4'-P-C4' energy: -27.525
flat angles P-C4'-P energy: -19.731
tors. eta vs tors. theta energy: -41.165
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: 10, replica: 6
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -438.176480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.176480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.106615 (E_RNA)
where:
Base-Base interactions energy: -312.369
where: short stacking energy: -113.875
Base-Backbone interact. energy: -0.749
local terms energy: -127.586091
where:
bonds (distance) C4'-P energy: -25.322
bonds (distance) P-C4' energy: -16.758
flat angles C4'-P-C4' energy: -30.246
flat angles P-C4'-P energy: -22.420
tors. eta vs tors. theta energy: -32.841
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -561.991243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.991243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.150110 (E_RNA)
where:
Base-Base interactions energy: -396.764
where: short stacking energy: -158.266
Base-Backbone interact. energy: -0.002
local terms energy: -165.384259
where:
bonds (distance) C4'-P energy: -29.078
bonds (distance) P-C4' energy: -27.551
flat angles C4'-P-C4' energy: -33.081
flat angles P-C4'-P energy: -23.275
tors. eta vs tors. theta energy: -52.399
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: 2, replica: 9
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -554.944942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.944942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.157878 (E_RNA)
where:
Base-Base interactions energy: -389.028
where: short stacking energy: -149.051
Base-Backbone interact. energy: -0.001
local terms energy: -166.128601
where:
bonds (distance) C4'-P energy: -30.358
bonds (distance) P-C4' energy: -30.650
flat angles C4'-P-C4' energy: -32.310
flat angles P-C4'-P energy: -26.274
tors. eta vs tors. theta energy: -46.537
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: 7
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -544.936932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.936932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.193987 (E_RNA)
where:
Base-Base interactions energy: -395.587
where: short stacking energy: -155.041
Base-Backbone interact. energy: -0.004
local terms energy: -149.602255
where:
bonds (distance) C4'-P energy: -26.048
bonds (distance) P-C4' energy: -23.465
flat angles C4'-P-C4' energy: -30.693
flat angles P-C4'-P energy: -25.668
tors. eta vs tors. theta energy: -43.728
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: 2
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -530.299096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.299096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.453080 (E_RNA)
where:
Base-Base interactions energy: -381.481
where: short stacking energy: -149.765
Base-Backbone interact. energy: -0.238
local terms energy: -149.159786
where:
bonds (distance) C4'-P energy: -27.262
bonds (distance) P-C4' energy: -28.817
flat angles C4'-P-C4' energy: -31.426
flat angles P-C4'-P energy: -17.926
tors. eta vs tors. theta energy: -43.728
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -514.207271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.207271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.552836 (E_RNA)
where:
Base-Base interactions energy: -377.554
where: short stacking energy: -146.688
Base-Backbone interact. energy: -0.253
local terms energy: -136.745954
where:
bonds (distance) C4'-P energy: -23.188
bonds (distance) P-C4' energy: -23.401
flat angles C4'-P-C4' energy: -25.496
flat angles P-C4'-P energy: -20.418
tors. eta vs tors. theta energy: -44.243
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: 6, replica: 1
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -514.901555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.901555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.270333 (E_RNA)
where:
Base-Base interactions energy: -356.840
where: short stacking energy: -134.209
Base-Backbone interact. energy: -0.009
local terms energy: -158.421540
where:
bonds (distance) C4'-P energy: -27.068
bonds (distance) P-C4' energy: -29.499
flat angles C4'-P-C4' energy: -33.617
flat angles P-C4'-P energy: -19.973
tors. eta vs tors. theta energy: -48.265
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -456.705185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.705185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.957991 (E_RNA)
where:
Base-Base interactions energy: -327.238
where: short stacking energy: -126.597
Base-Backbone interact. energy: -0.049
local terms energy: -134.976001
where:
bonds (distance) C4'-P energy: -22.860
bonds (distance) P-C4' energy: -28.983
flat angles C4'-P-C4' energy: -27.597
flat angles P-C4'-P energy: -21.284
tors. eta vs tors. theta energy: -34.253
Dist. restrs. and SS energy: 3.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.305 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -446.330507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.330507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.618643 (E_RNA)
where:
Base-Base interactions energy: -319.681
where: short stacking energy: -112.315
Base-Backbone interact. energy: -1.809
local terms energy: -126.128406
where:
bonds (distance) C4'-P energy: -25.392
bonds (distance) P-C4' energy: -18.024
flat angles C4'-P-C4' energy: -28.436
flat angles P-C4'-P energy: -16.315
tors. eta vs tors. theta energy: -37.962
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -464.089888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.089888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.364323 (E_RNA)
where:
Base-Base interactions energy: -341.864
where: short stacking energy: -120.186
Base-Backbone interact. energy: 0.469
local terms energy: -123.037204
where:
bonds (distance) C4'-P energy: -21.950
bonds (distance) P-C4' energy: -13.384
flat angles C4'-P-C4' energy: -27.883
flat angles P-C4'-P energy: -20.873
tors. eta vs tors. theta energy: -38.947
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -475.429841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.429841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.007544 (E_RNA)
where:
Base-Base interactions energy: -343.598
where: short stacking energy: -129.927
Base-Backbone interact. energy: -0.041
local terms energy: -132.368411
where:
bonds (distance) C4'-P energy: -24.944
bonds (distance) P-C4' energy: -23.083
flat angles C4'-P-C4' energy: -22.037
flat angles P-C4'-P energy: -20.832
tors. eta vs tors. theta energy: -41.472
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: 1, replica: 8
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -554.246078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.246078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.724913 (E_RNA)
where:
Base-Base interactions energy: -396.094
where: short stacking energy: -151.973
Base-Backbone interact. energy: -0.134
local terms energy: -159.225168
where:
bonds (distance) C4'-P energy: -27.878
bonds (distance) P-C4' energy: -27.335
flat angles C4'-P-C4' energy: -31.097
flat angles P-C4'-P energy: -23.423
tors. eta vs tors. theta energy: -49.492
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -550.647668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.647668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.785688 (E_RNA)
where:
Base-Base interactions energy: -388.552
where: short stacking energy: -154.237
Base-Backbone interact. energy: -0.611
local terms energy: -162.246301
where:
bonds (distance) C4'-P energy: -23.887
bonds (distance) P-C4' energy: -31.498
flat angles C4'-P-C4' energy: -32.041
flat angles P-C4'-P energy: -22.842
tors. eta vs tors. theta energy: -51.977
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -535.911277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.911277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.165772 (E_RNA)
where:
Base-Base interactions energy: -373.257
where: short stacking energy: -142.510
Base-Backbone interact. energy: -0.494
local terms energy: -162.415116
where:
bonds (distance) C4'-P energy: -24.279
bonds (distance) P-C4' energy: -31.786
flat angles C4'-P-C4' energy: -34.031
flat angles P-C4'-P energy: -26.992
tors. eta vs tors. theta energy: -45.328
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: 2
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -530.709390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.709390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.222269 (E_RNA)
where:
Base-Base interactions energy: -378.608
where: short stacking energy: -145.479
Base-Backbone interact. energy: -0.059
local terms energy: -152.554606
where:
bonds (distance) C4'-P energy: -24.198
bonds (distance) P-C4' energy: -29.306
flat angles C4'-P-C4' energy: -30.218
flat angles P-C4'-P energy: -24.144
tors. eta vs tors. theta energy: -44.688
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: 4
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -511.309011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.309011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.594209 (E_RNA)
where:
Base-Base interactions energy: -365.322
where: short stacking energy: -135.267
Base-Backbone interact. energy: -0.095
local terms energy: -146.176658
where:
bonds (distance) C4'-P energy: -28.246
bonds (distance) P-C4' energy: -23.796
flat angles C4'-P-C4' energy: -27.472
flat angles P-C4'-P energy: -22.892
tors. eta vs tors. theta energy: -43.771
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: 3
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -445.466955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.466955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.828653 (E_RNA)
where:
Base-Base interactions energy: -327.855
where: short stacking energy: -110.086
Base-Backbone interact. energy: 6.314
local terms energy: -124.444367
where:
bonds (distance) C4'-P energy: -20.306
bonds (distance) P-C4' energy: -25.568
flat angles C4'-P-C4' energy: -26.974
flat angles P-C4'-P energy: -21.110
tors. eta vs tors. theta energy: -30.486
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -508.472506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.472506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.935830 (E_RNA)
where:
Base-Base interactions energy: -368.804
where: short stacking energy: -144.115
Base-Backbone interact. energy: -0.182
local terms energy: -139.949803
where:
bonds (distance) C4'-P energy: -17.478
bonds (distance) P-C4' energy: -29.156
flat angles C4'-P-C4' energy: -26.141
flat angles P-C4'-P energy: -23.692
tors. eta vs tors. theta energy: -43.482
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: 8, replica: 6
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -449.004405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.004405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.486069 (E_RNA)
where:
Base-Base interactions energy: -318.660
where: short stacking energy: -121.187
Base-Backbone interact. energy: -0.514
local terms energy: -134.285156
where:
bonds (distance) C4'-P energy: -26.945
bonds (distance) P-C4' energy: -20.588
flat angles C4'-P-C4' energy: -27.685
flat angles P-C4'-P energy: -18.445
tors. eta vs tors. theta energy: -40.623
Dist. restrs. and SS energy: 3.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -420.122299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.122299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.504138 (E_RNA)
where:
Base-Base interactions energy: -307.111
where: short stacking energy: -107.150
Base-Backbone interact. energy: -0.810
local terms energy: -113.583848
where:
bonds (distance) C4'-P energy: -21.169
bonds (distance) P-C4' energy: -25.673
flat angles C4'-P-C4' energy: -27.807
flat angles P-C4'-P energy: -11.214
tors. eta vs tors. theta energy: -27.720
Dist. restrs. and SS energy: 1.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -471.408830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.408830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.784675 (E_RNA)
where:
Base-Base interactions energy: -346.787
where: short stacking energy: -131.748
Base-Backbone interact. energy: -0.060
local terms energy: -124.937859
where:
bonds (distance) C4'-P energy: -25.494
bonds (distance) P-C4' energy: -19.614
flat angles C4'-P-C4' energy: -23.552
flat angles P-C4'-P energy: -18.788
tors. eta vs tors. theta energy: -37.490
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: 1, replica: 8
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -564.137104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.137104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.431335 (E_RNA)
where:
Base-Base interactions energy: -403.279
where: short stacking energy: -159.196
Base-Backbone interact. energy: -0.324
local terms energy: -160.828299
where:
bonds (distance) C4'-P energy: -28.374
bonds (distance) P-C4' energy: -28.395
flat angles C4'-P-C4' energy: -26.442
flat angles P-C4'-P energy: -28.049
tors. eta vs tors. theta energy: -49.568
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -546.215954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.215954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.398038 (E_RNA)
where:
Base-Base interactions energy: -386.151
where: short stacking energy: -150.112
Base-Backbone interact. energy: -0.082
local terms energy: -160.165184
where:
bonds (distance) C4'-P energy: -28.260
bonds (distance) P-C4' energy: -24.780
flat angles C4'-P-C4' energy: -33.400
flat angles P-C4'-P energy: -26.509
tors. eta vs tors. theta energy: -47.217
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: 2
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -541.499510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.499510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.708662 (E_RNA)
where:
Base-Base interactions energy: -389.846
where: short stacking energy: -150.802
Base-Backbone interact. energy: -0.003
local terms energy: -151.859711
where:
bonds (distance) C4'-P energy: -19.316
bonds (distance) P-C4' energy: -30.080
flat angles C4'-P-C4' energy: -31.131
flat angles P-C4'-P energy: -21.771
tors. eta vs tors. theta energy: -49.562
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: 9
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -520.239379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.239379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.603144 (E_RNA)
where:
Base-Base interactions energy: -377.658
where: short stacking energy: -145.506
Base-Backbone interact. energy: -0.059
local terms energy: -142.886637
where:
bonds (distance) C4'-P energy: -13.744
bonds (distance) P-C4' energy: -30.287
flat angles C4'-P-C4' energy: -31.642
flat angles P-C4'-P energy: -17.372
tors. eta vs tors. theta energy: -49.842
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: 4
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -525.812927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.812927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.015757 (E_RNA)
where:
Base-Base interactions energy: -380.314
where: short stacking energy: -150.021
Base-Backbone interact. energy: -0.414
local terms energy: -145.949443
where:
bonds (distance) C4'-P energy: -23.768
bonds (distance) P-C4' energy: -21.680
flat angles C4'-P-C4' energy: -35.993
flat angles P-C4'-P energy: -21.443
tors. eta vs tors. theta energy: -43.066
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -451.865549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.865549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.827419 (E_RNA)
where:
Base-Base interactions energy: -332.549
where: short stacking energy: -114.723
Base-Backbone interact. energy: 3.735
local terms energy: -124.013252
where:
bonds (distance) C4'-P energy: -23.287
bonds (distance) P-C4' energy: -26.321
flat angles C4'-P-C4' energy: -26.266
flat angles P-C4'-P energy: -18.855
tors. eta vs tors. theta energy: -29.285
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: 7, replica: 1
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -502.201195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.201195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.629438 (E_RNA)
where:
Base-Base interactions energy: -356.546
where: short stacking energy: -133.619
Base-Backbone interact. energy: -0.880
local terms energy: -145.203074
where:
bonds (distance) C4'-P energy: -25.996
bonds (distance) P-C4' energy: -27.508
flat angles C4'-P-C4' energy: -26.658
flat angles P-C4'-P energy: -22.720
tors. eta vs tors. theta energy: -42.320
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: 6
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -423.720414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.720414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.049949 (E_RNA)
where:
Base-Base interactions energy: -298.083
where: short stacking energy: -110.005
Base-Backbone interact. energy: -1.453
local terms energy: -126.513545
where:
bonds (distance) C4'-P energy: -22.845
bonds (distance) P-C4' energy: -18.267
flat angles C4'-P-C4' energy: -29.944
flat angles P-C4'-P energy: -25.399
tors. eta vs tors. theta energy: -30.059
Dist. restrs. and SS energy: 2.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -477.881757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.881757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.252984 (E_RNA)
where:
Base-Base interactions energy: -352.227
where: short stacking energy: -132.181
Base-Backbone interact. energy: -0.002
local terms energy: -126.023687
where:
bonds (distance) C4'-P energy: -18.633
bonds (distance) P-C4' energy: -18.309
flat angles C4'-P-C4' energy: -25.565
flat angles P-C4'-P energy: -21.783
tors. eta vs tors. theta energy: -41.734
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: 10, replica: 10
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -417.512952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.512952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.657936 (E_RNA)
where:
Base-Base interactions energy: -303.210
where: short stacking energy: -107.683
Base-Backbone interact. energy: -0.409
local terms energy: -115.038773
where:
bonds (distance) C4'-P energy: -27.737
bonds (distance) P-C4' energy: -14.083
flat angles C4'-P-C4' energy: -23.356
flat angles P-C4'-P energy: -16.453
tors. eta vs tors. theta energy: -33.410
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: 1, replica: 8
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -552.106386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.106386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.165230 (E_RNA)
where:
Base-Base interactions energy: -385.318
where: short stacking energy: -146.978
Base-Backbone interact. energy: -0.003
local terms energy: -167.576746
where:
bonds (distance) C4'-P energy: -29.013
bonds (distance) P-C4' energy: -31.516
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -26.395
tors. eta vs tors. theta energy: -50.371
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -559.414114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.414114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.602333 (E_RNA)
where:
Base-Base interactions energy: -397.164
where: short stacking energy: -157.033
Base-Backbone interact. energy: -0.042
local terms energy: -162.395842
where:
bonds (distance) C4'-P energy: -23.179
bonds (distance) P-C4' energy: -31.689
flat angles C4'-P-C4' energy: -32.973
flat angles P-C4'-P energy: -25.641
tors. eta vs tors. theta energy: -48.913
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: 3, replica: 2
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -533.998275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.998275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.156871 (E_RNA)
where:
Base-Base interactions energy: -386.916
where: short stacking energy: -150.703
Base-Backbone interact. energy: -0.028
local terms energy: -147.227808
where:
bonds (distance) C4'-P energy: -29.464
bonds (distance) P-C4' energy: -22.847
flat angles C4'-P-C4' energy: -32.157
flat angles P-C4'-P energy: -16.093
tors. eta vs tors. theta energy: -46.667
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -525.810856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.810856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.180607 (E_RNA)
where:
Base-Base interactions energy: -368.007
where: short stacking energy: -144.823
Base-Backbone interact. energy: -0.013
local terms energy: -158.160135
where:
bonds (distance) C4'-P energy: -23.937
bonds (distance) P-C4' energy: -29.972
flat angles C4'-P-C4' energy: -31.765
flat angles P-C4'-P energy: -23.311
tors. eta vs tors. theta energy: -49.176
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: 4
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -527.904727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.904727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.091948 (E_RNA)
where:
Base-Base interactions energy: -371.985
where: short stacking energy: -141.467
Base-Backbone interact. energy: -0.003
local terms energy: -156.403878
where:
bonds (distance) C4'-P energy: -26.310
bonds (distance) P-C4' energy: -30.040
flat angles C4'-P-C4' energy: -26.805
flat angles P-C4'-P energy: -24.301
tors. eta vs tors. theta energy: -48.948
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -519.555122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.555122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.836569 (E_RNA)
where:
Base-Base interactions energy: -362.705
where: short stacking energy: -140.009
Base-Backbone interact. energy: -0.009
local terms energy: -157.123163
where:
bonds (distance) C4'-P energy: -26.902
bonds (distance) P-C4' energy: -26.999
flat angles C4'-P-C4' energy: -30.030
flat angles P-C4'-P energy: -24.351
tors. eta vs tors. theta energy: -48.842
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: 7, replica: 3
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -447.601787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.601787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.550107 (E_RNA)
where:
Base-Base interactions energy: -322.769
where: short stacking energy: -118.864
Base-Backbone interact. energy: -1.822
local terms energy: -125.959022
where:
bonds (distance) C4'-P energy: -23.183
bonds (distance) P-C4' energy: -21.086
flat angles C4'-P-C4' energy: -27.368
flat angles P-C4'-P energy: -23.624
tors. eta vs tors. theta energy: -30.698
Dist. restrs. and SS energy: 2.948 (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: 5
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -492.556295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.556295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.638339 (E_RNA)
where:
Base-Base interactions energy: -353.604
where: short stacking energy: -135.091
Base-Backbone interact. energy: -0.056
local terms energy: -138.979009
where:
bonds (distance) C4'-P energy: -24.682
bonds (distance) P-C4' energy: -24.837
flat angles C4'-P-C4' energy: -25.031
flat angles P-C4'-P energy: -21.677
tors. eta vs tors. theta energy: -42.751
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -433.867679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.867679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.674161 (E_RNA)
where:
Base-Base interactions energy: -319.764
where: short stacking energy: -112.065
Base-Backbone interact. energy: -0.523
local terms energy: -117.387041
where:
bonds (distance) C4'-P energy: -26.323
bonds (distance) P-C4' energy: -23.566
flat angles C4'-P-C4' energy: -24.336
flat angles P-C4'-P energy: -11.767
tors. eta vs tors. theta energy: -31.396
Dist. restrs. and SS energy: 3.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -406.472148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.472148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.536154 (E_RNA)
where:
Base-Base interactions energy: -291.149
where: short stacking energy: -99.665
Base-Backbone interact. energy: -0.430
local terms energy: -116.957485
where:
bonds (distance) C4'-P energy: -25.274
bonds (distance) P-C4' energy: -24.668
flat angles C4'-P-C4' energy: -23.450
flat angles P-C4'-P energy: -13.200
tors. eta vs tors. theta energy: -30.366
Dist. restrs. and SS energy: 2.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -565.725405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.725405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.860860 (E_RNA)
where:
Base-Base interactions energy: -396.250
where: short stacking energy: -155.347
Base-Backbone interact. energy: -0.281
local terms energy: -169.329631
where:
bonds (distance) C4'-P energy: -25.949
bonds (distance) P-C4' energy: -34.226
flat angles C4'-P-C4' energy: -32.612
flat angles P-C4'-P energy: -27.900
tors. eta vs tors. theta energy: -48.643
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: 8
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -552.278187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.278187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.659079 (E_RNA)
where:
Base-Base interactions energy: -387.617
where: short stacking energy: -150.174
Base-Backbone interact. energy: -0.013
local terms energy: -165.825548
where:
bonds (distance) C4'-P energy: -25.722
bonds (distance) P-C4' energy: -30.862
flat angles C4'-P-C4' energy: -35.098
flat angles P-C4'-P energy: -27.740
tors. eta vs tors. theta energy: -46.404
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -532.363550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.363550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.431227 (E_RNA)
where:
Base-Base interactions energy: -379.769
where: short stacking energy: -144.261
Base-Backbone interact. energy: -0.201
local terms energy: -152.461702
where:
bonds (distance) C4'-P energy: -29.316
bonds (distance) P-C4' energy: -28.605
flat angles C4'-P-C4' energy: -29.787
flat angles P-C4'-P energy: -21.775
tors. eta vs tors. theta energy: -42.979
Dist. restrs. and SS energy: 0.068 (S_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: 106
Temperature: 1.050000
Total energy: -526.052753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.052753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.210435 (E_RNA)
where:
Base-Base interactions energy: -373.726
where: short stacking energy: -141.757
Base-Backbone interact. energy: -0.057
local terms energy: -152.427370
where:
bonds (distance) C4'-P energy: -23.482
bonds (distance) P-C4' energy: -26.513
flat angles C4'-P-C4' energy: -30.539
flat angles P-C4'-P energy: -27.295
tors. eta vs tors. theta energy: -44.599
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: 5, replica: 4
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -530.497877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.497877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.244914 (E_RNA)
where:
Base-Base interactions energy: -384.838
where: short stacking energy: -147.818
Base-Backbone interact. energy: -0.593
local terms energy: -145.813559
where:
bonds (distance) C4'-P energy: -26.198
bonds (distance) P-C4' energy: -22.391
flat angles C4'-P-C4' energy: -30.991
flat angles P-C4'-P energy: -20.785
tors. eta vs tors. theta energy: -45.449
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -506.148789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.148789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.670097 (E_RNA)
where:
Base-Base interactions energy: -362.098
where: short stacking energy: -138.367
Base-Backbone interact. energy: -0.286
local terms energy: -144.285947
where:
bonds (distance) C4'-P energy: -22.492
bonds (distance) P-C4' energy: -23.043
flat angles C4'-P-C4' energy: -32.559
flat angles P-C4'-P energy: -21.974
tors. eta vs tors. theta energy: -44.217
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -494.211622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.211622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.864473 (E_RNA)
where:
Base-Base interactions energy: -354.895
where: short stacking energy: -141.454
Base-Backbone interact. energy: -0.130
local terms energy: -140.259387
where:
bonds (distance) C4'-P energy: -23.933
bonds (distance) P-C4' energy: -22.017
flat angles C4'-P-C4' energy: -28.405
flat angles P-C4'-P energy: -22.251
tors. eta vs tors. theta energy: -43.653
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -450.760491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.760491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.723116 (E_RNA)
where:
Base-Base interactions energy: -323.519
where: short stacking energy: -119.107
Base-Backbone interact. energy: 0.326
local terms energy: -130.530414
where:
bonds (distance) C4'-P energy: -20.848
bonds (distance) P-C4' energy: -28.975
flat angles C4'-P-C4' energy: -26.003
flat angles P-C4'-P energy: -17.231
tors. eta vs tors. theta energy: -37.473
Dist. restrs. and SS energy: 2.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -451.307379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.307379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.029568 (E_RNA)
where:
Base-Base interactions energy: -321.786
where: short stacking energy: -119.448
Base-Backbone interact. energy: 0.758
local terms energy: -132.001881
where:
bonds (distance) C4'-P energy: -19.973
bonds (distance) P-C4' energy: -28.451
flat angles C4'-P-C4' energy: -24.704
flat angles P-C4'-P energy: -23.080
tors. eta vs tors. theta energy: -35.793
Dist. restrs. and SS energy: 1.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -387.408520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.408520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.350701 (E_RNA)
where:
Base-Base interactions energy: -291.581
where: short stacking energy: -104.145
Base-Backbone interact. energy: 0.552
local terms energy: -98.321611
where:
bonds (distance) C4'-P energy: -8.695
bonds (distance) P-C4' energy: -24.801
flat angles C4'-P-C4' energy: -20.761
flat angles P-C4'-P energy: -16.646
tors. eta vs tors. theta energy: -27.419
Dist. restrs. and SS energy: 1.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -563.340083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.340083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.452078 (E_RNA)
where:
Base-Base interactions energy: -402.163
where: short stacking energy: -158.783
Base-Backbone interact. energy: -0.043
local terms energy: -161.245960
where:
bonds (distance) C4'-P energy: -30.383
bonds (distance) P-C4' energy: -29.400
flat angles C4'-P-C4' energy: -30.028
flat angles P-C4'-P energy: -24.019
tors. eta vs tors. theta energy: -47.416
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: 2, replica: 8
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -548.969841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.969841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.298941 (E_RNA)
where:
Base-Base interactions energy: -387.190
where: short stacking energy: -151.883
Base-Backbone interact. energy: -0.018
local terms energy: -162.090976
where:
bonds (distance) C4'-P energy: -27.133
bonds (distance) P-C4' energy: -24.945
flat angles C4'-P-C4' energy: -33.819
flat angles P-C4'-P energy: -26.985
tors. eta vs tors. theta energy: -49.210
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: 3, replica: 9
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -527.502486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.502486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.894421 (E_RNA)
where:
Base-Base interactions energy: -376.580
where: short stacking energy: -147.751
Base-Backbone interact. energy: -0.125
local terms energy: -151.189233
where:
bonds (distance) C4'-P energy: -23.411
bonds (distance) P-C4' energy: -29.874
flat angles C4'-P-C4' energy: -29.574
flat angles P-C4'-P energy: -22.057
tors. eta vs tors. theta energy: -46.272
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: 4
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -532.942494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.942494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.309190 (E_RNA)
where:
Base-Base interactions energy: -385.171
where: short stacking energy: -151.909
Base-Backbone interact. energy: -0.112
local terms energy: -148.026304
where:
bonds (distance) C4'-P energy: -28.602
bonds (distance) P-C4' energy: -22.889
flat angles C4'-P-C4' energy: -30.233
flat angles P-C4'-P energy: -19.464
tors. eta vs tors. theta energy: -46.838
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: 5, replica: 2
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -526.948470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.948470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.150836 (E_RNA)
where:
Base-Base interactions energy: -369.274
where: short stacking energy: -137.188
Base-Backbone interact. energy: -0.231
local terms energy: -157.737759
where:
bonds (distance) C4'-P energy: -26.061
bonds (distance) P-C4' energy: -25.613
flat angles C4'-P-C4' energy: -34.247
flat angles P-C4'-P energy: -24.416
tors. eta vs tors. theta energy: -47.400
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -507.545010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.545010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.775266 (E_RNA)
where:
Base-Base interactions energy: -365.063
where: short stacking energy: -135.498
Base-Backbone interact. energy: 0.295
local terms energy: -143.006934
where:
bonds (distance) C4'-P energy: -20.732
bonds (distance) P-C4' energy: -30.276
flat angles C4'-P-C4' energy: -29.772
flat angles P-C4'-P energy: -21.520
tors. eta vs tors. theta energy: -40.708
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: 7, replica: 1
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -505.169099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.169099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.454976 (E_RNA)
where:
Base-Base interactions energy: -356.805
where: short stacking energy: -134.203
Base-Backbone interact. energy: -0.004
local terms energy: -148.645946
where:
bonds (distance) C4'-P energy: -24.005
bonds (distance) P-C4' energy: -27.571
flat angles C4'-P-C4' energy: -30.283
flat angles P-C4'-P energy: -20.331
tors. eta vs tors. theta energy: -46.456
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: 107
Temperature: 1.250000
Total energy: -447.518409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.518409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.699834 (E_RNA)
where:
Base-Base interactions energy: -324.483
where: short stacking energy: -108.919
Base-Backbone interact. energy: 0.656
local terms energy: -123.872001
where:
bonds (distance) C4'-P energy: -24.300
bonds (distance) P-C4' energy: -23.718
flat angles C4'-P-C4' energy: -26.892
flat angles P-C4'-P energy: -14.909
tors. eta vs tors. theta energy: -34.053
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: 3
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -467.622016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.622016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.062659 (E_RNA)
where:
Base-Base interactions energy: -337.353
where: short stacking energy: -127.468
Base-Backbone interact. energy: -0.279
local terms energy: -130.430216
where:
bonds (distance) C4'-P energy: -27.476
bonds (distance) P-C4' energy: -18.987
flat angles C4'-P-C4' energy: -28.376
flat angles P-C4'-P energy: -16.735
tors. eta vs tors. theta energy: -38.856
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: 10, replica: 6
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -407.501632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.501632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.676454 (E_RNA)
where:
Base-Base interactions energy: -295.100
where: short stacking energy: -112.128
Base-Backbone interact. energy: 1.295
local terms energy: -116.838236
where:
bonds (distance) C4'-P energy: -18.426
bonds (distance) P-C4' energy: -20.807
flat angles C4'-P-C4' energy: -26.044
flat angles P-C4'-P energy: -16.294
tors. eta vs tors. theta energy: -35.267
Dist. restrs. and SS energy: 1.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -562.798447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.798447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.873066 (E_RNA)
where:
Base-Base interactions energy: -400.677
where: short stacking energy: -159.428
Base-Backbone interact. energy: -0.938
local terms energy: -161.257496
where:
bonds (distance) C4'-P energy: -30.870
bonds (distance) P-C4' energy: -27.809
flat angles C4'-P-C4' energy: -34.075
flat angles P-C4'-P energy: -21.327
tors. eta vs tors. theta energy: -47.175
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -553.157640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.157640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.426240 (E_RNA)
where:
Base-Base interactions energy: -392.928
where: short stacking energy: -153.225
Base-Backbone interact. energy: -0.163
local terms energy: -160.335840
where:
bonds (distance) C4'-P energy: -29.287
bonds (distance) P-C4' energy: -26.368
flat angles C4'-P-C4' energy: -30.622
flat angles P-C4'-P energy: -26.662
tors. eta vs tors. theta energy: -47.398
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: 3, replica: 9
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -531.925821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.925821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.403788 (E_RNA)
where:
Base-Base interactions energy: -380.970
where: short stacking energy: -143.797
Base-Backbone interact. energy: -0.243
local terms energy: -151.190580
where:
bonds (distance) C4'-P energy: -21.922
bonds (distance) P-C4' energy: -30.240
flat angles C4'-P-C4' energy: -26.759
flat angles P-C4'-P energy: -25.755
tors. eta vs tors. theta energy: -46.515
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: 4, replica: 4
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -530.444167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.444167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.564053 (E_RNA)
where:
Base-Base interactions energy: -376.076
where: short stacking energy: -140.639
Base-Backbone interact. energy: -0.012
local terms energy: -154.476373
where:
bonds (distance) C4'-P energy: -31.572
bonds (distance) P-C4' energy: -26.617
flat angles C4'-P-C4' energy: -31.345
flat angles P-C4'-P energy: -17.156
tors. eta vs tors. theta energy: -47.787
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: 5, replica: 5
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -525.636158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.636158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.870904 (E_RNA)
where:
Base-Base interactions energy: -379.121
where: short stacking energy: -147.598
Base-Backbone interact. energy: -0.300
local terms energy: -146.449656
where:
bonds (distance) C4'-P energy: -26.526
bonds (distance) P-C4' energy: -21.124
flat angles C4'-P-C4' energy: -29.987
flat angles P-C4'-P energy: -22.001
tors. eta vs tors. theta energy: -46.812
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: 6, replica: 2
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -519.758283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.758283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.855868 (E_RNA)
where:
Base-Base interactions energy: -368.534
where: short stacking energy: -136.912
Base-Backbone interact. energy: -0.055
local terms energy: -151.267652
where:
bonds (distance) C4'-P energy: -28.198
bonds (distance) P-C4' energy: -23.686
flat angles C4'-P-C4' energy: -31.042
flat angles P-C4'-P energy: -21.825
tors. eta vs tors. theta energy: -46.517
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: 1
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -502.797424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.797424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.919369 (E_RNA)
where:
Base-Base interactions energy: -370.025
where: short stacking energy: -138.618
Base-Backbone interact. energy: -0.285
local terms energy: -132.608919
where:
bonds (distance) C4'-P energy: -25.624
bonds (distance) P-C4' energy: -25.183
flat angles C4'-P-C4' energy: -28.021
flat angles P-C4'-P energy: -13.927
tors. eta vs tors. theta energy: -39.854
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: 8, replica: 10
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -437.097621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.097621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.713822 (E_RNA)
where:
Base-Base interactions energy: -320.891
where: short stacking energy: -120.157
Base-Backbone interact. energy: 1.398
local terms energy: -120.220599
where:
bonds (distance) C4'-P energy: -22.342
bonds (distance) P-C4' energy: -24.578
flat angles C4'-P-C4' energy: -25.230
flat angles P-C4'-P energy: -13.018
tors. eta vs tors. theta energy: -35.053
Dist. restrs. and SS energy: 2.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -465.360531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.360531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.109378 (E_RNA)
where:
Base-Base interactions energy: -332.029
where: short stacking energy: -126.186
Base-Backbone interact. energy: -0.559
local terms energy: -133.521123
where:
bonds (distance) C4'-P energy: -18.287
bonds (distance) P-C4' energy: -29.520
flat angles C4'-P-C4' energy: -27.627
flat angles P-C4'-P energy: -20.161
tors. eta vs tors. theta energy: -37.927
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -409.271446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.271446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.021084 (E_RNA)
where:
Base-Base interactions energy: -298.764
where: short stacking energy: -107.461
Base-Backbone interact. energy: 3.248
local terms energy: -116.505930
where:
bonds (distance) C4'-P energy: -27.249
bonds (distance) P-C4' energy: -21.475
flat angles C4'-P-C4' energy: -20.650
flat angles P-C4'-P energy: -16.282
tors. eta vs tors. theta energy: -30.848
Dist. restrs. and SS energy: 2.750 (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: 8
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -549.337602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.337602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.391734 (E_RNA)
where:
Base-Base interactions energy: -388.311
where: short stacking energy: -154.200
Base-Backbone interact. energy: -0.009
local terms energy: -161.391976
where:
bonds (distance) C4'-P energy: -25.912
bonds (distance) P-C4' energy: -32.555
flat angles C4'-P-C4' energy: -29.400
flat angles P-C4'-P energy: -25.650
tors. eta vs tors. theta energy: -47.875
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -547.866457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.866457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.090443 (E_RNA)
where:
Base-Base interactions energy: -395.602
where: short stacking energy: -154.889
Base-Backbone interact. energy: 0.439
local terms energy: -152.927383
where:
bonds (distance) C4'-P energy: -21.559
bonds (distance) P-C4' energy: -25.311
flat angles C4'-P-C4' energy: -33.176
flat angles P-C4'-P energy: -25.728
tors. eta vs tors. theta energy: -47.153
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: 9
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -538.917155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.917155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.034391 (E_RNA)
where:
Base-Base interactions energy: -383.842
where: short stacking energy: -145.255
Base-Backbone interact. energy: 0.336
local terms energy: -155.528632
where:
bonds (distance) C4'-P energy: -22.902
bonds (distance) P-C4' energy: -32.244
flat angles C4'-P-C4' energy: -30.478
flat angles P-C4'-P energy: -25.784
tors. eta vs tors. theta energy: -44.120
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: 4, replica: 5
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -528.972302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.972302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.308517 (E_RNA)
where:
Base-Base interactions energy: -386.283
where: short stacking energy: -150.015
Base-Backbone interact. energy: -0.570
local terms energy: -142.454805
where:
bonds (distance) C4'-P energy: -18.469
bonds (distance) P-C4' energy: -20.943
flat angles C4'-P-C4' energy: -30.518
flat angles P-C4'-P energy: -25.481
tors. eta vs tors. theta energy: -47.044
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: 4
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -531.711527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.711527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.014572 (E_RNA)
where:
Base-Base interactions energy: -374.861
where: short stacking energy: -151.297
Base-Backbone interact. energy: -0.001
local terms energy: -157.163388
where:
bonds (distance) C4'-P energy: -25.999
bonds (distance) P-C4' energy: -28.755
flat angles C4'-P-C4' energy: -29.401
flat angles P-C4'-P energy: -23.110
tors. eta vs tors. theta energy: -49.899
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -524.500842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.500842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.596045 (E_RNA)
where:
Base-Base interactions energy: -381.058
where: short stacking energy: -146.700
Base-Backbone interact. energy: -0.228
local terms energy: -143.310899
where:
bonds (distance) C4'-P energy: -22.536
bonds (distance) P-C4' energy: -19.547
flat angles C4'-P-C4' energy: -31.124
flat angles P-C4'-P energy: -23.012
tors. eta vs tors. theta energy: -47.092
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: 7, replica: 1
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -494.182298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.182298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.512157 (E_RNA)
where:
Base-Base interactions energy: -367.234
where: short stacking energy: -140.781
Base-Backbone interact. energy: -0.242
local terms energy: -127.036045
where:
bonds (distance) C4'-P energy: -15.434
bonds (distance) P-C4' energy: -23.913
flat angles C4'-P-C4' energy: -25.874
flat angles P-C4'-P energy: -21.128
tors. eta vs tors. theta energy: -40.688
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: 109
Temperature: 1.250000
Total energy: -474.258442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.258442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.518280 (E_RNA)
where:
Base-Base interactions energy: -334.401
where: short stacking energy: -120.073
Base-Backbone interact. energy: 0.019
local terms energy: -140.136100
where:
bonds (distance) C4'-P energy: -20.787
bonds (distance) P-C4' energy: -28.464
flat angles C4'-P-C4' energy: -31.469
flat angles P-C4'-P energy: -19.382
tors. eta vs tors. theta energy: -40.034
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: 9, replica: 10
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -437.768440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.768440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.126786 (E_RNA)
where:
Base-Base interactions energy: -320.144
where: short stacking energy: -110.630
Base-Backbone interact. energy: -1.118
local terms energy: -120.864200
where:
bonds (distance) C4'-P energy: -18.680
bonds (distance) P-C4' energy: -26.722
flat angles C4'-P-C4' energy: -21.217
flat angles P-C4'-P energy: -22.208
tors. eta vs tors. theta energy: -32.037
Dist. restrs. and SS energy: 4.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -404.189087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.189087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.136229 (E_RNA)
where:
Base-Base interactions energy: -294.517
where: short stacking energy: -116.685
Base-Backbone interact. energy: -0.555
local terms energy: -116.009098
where:
bonds (distance) C4'-P energy: -21.547
bonds (distance) P-C4' energy: -25.024
flat angles C4'-P-C4' energy: -21.934
flat angles P-C4'-P energy: -15.995
tors. eta vs tors. theta energy: -31.509
Dist. restrs. and SS energy: 5.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -564.890799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.890799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.441546 (E_RNA)
where:
Base-Base interactions energy: -394.767
where: short stacking energy: -151.773
Base-Backbone interact. energy: -0.001
local terms energy: -170.673428
where:
bonds (distance) C4'-P energy: -32.568
bonds (distance) P-C4' energy: -28.395
flat angles C4'-P-C4' energy: -34.270
flat angles P-C4'-P energy: -25.996
tors. eta vs tors. theta energy: -49.445
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: 8
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -549.505083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.505083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.571178 (E_RNA)
where:
Base-Base interactions energy: -390.189
where: short stacking energy: -144.378
Base-Backbone interact. energy: -0.085
local terms energy: -159.297293
where:
bonds (distance) C4'-P energy: -28.380
bonds (distance) P-C4' energy: -28.567
flat angles C4'-P-C4' energy: -30.584
flat angles P-C4'-P energy: -23.104
tors. eta vs tors. theta energy: -48.662
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: 3, replica: 9
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -531.399424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.399424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.470410 (E_RNA)
where:
Base-Base interactions energy: -385.620
where: short stacking energy: -148.266
Base-Backbone interact. energy: -0.304
local terms energy: -145.546142
where:
bonds (distance) C4'-P energy: -29.452
bonds (distance) P-C4' energy: -29.558
flat angles C4'-P-C4' energy: -27.859
flat angles P-C4'-P energy: -15.720
tors. eta vs tors. theta energy: -42.957
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: 4, replica: 5
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -527.834375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.834375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.094986 (E_RNA)
where:
Base-Base interactions energy: -379.815
where: short stacking energy: -147.641
Base-Backbone interact. energy: -0.240
local terms energy: -148.039974
where:
bonds (distance) C4'-P energy: -22.718
bonds (distance) P-C4' energy: -25.170
flat angles C4'-P-C4' energy: -31.360
flat angles P-C4'-P energy: -22.997
tors. eta vs tors. theta energy: -45.794
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: 5, replica: 2
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -528.502291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.502291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.617700 (E_RNA)
where:
Base-Base interactions energy: -372.460
where: short stacking energy: -138.690
Base-Backbone interact. energy: -0.290
local terms energy: -155.867181
where:
bonds (distance) C4'-P energy: -27.124
bonds (distance) P-C4' energy: -28.857
flat angles C4'-P-C4' energy: -31.623
flat angles P-C4'-P energy: -22.412
tors. eta vs tors. theta energy: -45.852
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: 4
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -517.156217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.156217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.347549 (E_RNA)
where:
Base-Base interactions energy: -371.321
where: short stacking energy: -141.479
Base-Backbone interact. energy: -0.001
local terms energy: -146.026208
where:
bonds (distance) C4'-P energy: -21.955
bonds (distance) P-C4' energy: -28.562
flat angles C4'-P-C4' energy: -28.115
flat angles P-C4'-P energy: -21.477
tors. eta vs tors. theta energy: -45.917
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: 7, replica: 3
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -489.410222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.410222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.962776 (E_RNA)
where:
Base-Base interactions energy: -358.596
where: short stacking energy: -136.588
Base-Backbone interact. energy: -0.327
local terms energy: -131.039617
where:
bonds (distance) C4'-P energy: -19.810
bonds (distance) P-C4' energy: -26.688
flat angles C4'-P-C4' energy: -28.374
flat angles P-C4'-P energy: -16.523
tors. eta vs tors. theta energy: -39.644
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -492.432444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.432444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.823688 (E_RNA)
where:
Base-Base interactions energy: -354.863
where: short stacking energy: -134.853
Base-Backbone interact. energy: -0.028
local terms energy: -137.932022
where:
bonds (distance) C4'-P energy: -23.668
bonds (distance) P-C4' energy: -19.416
flat angles C4'-P-C4' energy: -30.118
flat angles P-C4'-P energy: -20.429
tors. eta vs tors. theta energy: -44.301
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: 9, replica: 10
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -453.985040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.985040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.652305 (E_RNA)
where:
Base-Base interactions energy: -317.280
where: short stacking energy: -113.654
Base-Backbone interact. energy: 2.041
local terms energy: -139.413064
where:
bonds (distance) C4'-P energy: -27.232
bonds (distance) P-C4' energy: -30.066
flat angles C4'-P-C4' energy: -25.804
flat angles P-C4'-P energy: -19.390
tors. eta vs tors. theta energy: -36.922
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: 6
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -414.425418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.425418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.331588 (E_RNA)
where:
Base-Base interactions energy: -300.964
where: short stacking energy: -106.020
Base-Backbone interact. energy: 3.661
local terms energy: -124.047140
where:
bonds (distance) C4'-P energy: -27.775
bonds (distance) P-C4' energy: -22.104
flat angles C4'-P-C4' energy: -23.837
flat angles P-C4'-P energy: -18.844
tors. eta vs tors. theta energy: -31.486
Dist. restrs. and SS energy: 4.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.019 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -559.241718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.241718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.281580 (E_RNA)
where:
Base-Base interactions energy: -399.967
where: short stacking energy: -154.585
Base-Backbone interact. energy: -0.043
local terms energy: -161.258427
where:
bonds (distance) C4'-P energy: -28.283
bonds (distance) P-C4' energy: -30.834
flat angles C4'-P-C4' energy: -28.048
flat angles P-C4'-P energy: -26.444
tors. eta vs tors. theta energy: -47.650
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.987 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -541.653343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.653343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.800108 (E_RNA)
where:
Base-Base interactions energy: -383.959
where: short stacking energy: -149.558
Base-Backbone interact. energy: -0.406
local terms energy: -157.435218
where:
bonds (distance) C4'-P energy: -27.500
bonds (distance) P-C4' energy: -26.764
flat angles C4'-P-C4' energy: -33.285
flat angles P-C4'-P energy: -24.133
tors. eta vs tors. theta energy: -45.753
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: 3, replica: 8
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -549.077534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.077534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.139596 (E_RNA)
where:
Base-Base interactions energy: -393.494
where: short stacking energy: -156.258
Base-Backbone interact. energy: -0.042
local terms energy: -155.603419
where:
bonds (distance) C4'-P energy: -20.725
bonds (distance) P-C4' energy: -31.496
flat angles C4'-P-C4' energy: -32.529
flat angles P-C4'-P energy: -21.130
tors. eta vs tors. theta energy: -49.723
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -526.380429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.380429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.683706 (E_RNA)
where:
Base-Base interactions energy: -378.950
where: short stacking energy: -153.988
Base-Backbone interact. energy: -0.001
local terms energy: -147.732249
where:
bonds (distance) C4'-P energy: -22.886
bonds (distance) P-C4' energy: -26.537
flat angles C4'-P-C4' energy: -31.471
flat angles P-C4'-P energy: -19.686
tors. eta vs tors. theta energy: -47.153
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -512.073108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.073108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.731195 (E_RNA)
where:
Base-Base interactions energy: -370.692
where: short stacking energy: -138.242
Base-Backbone interact. energy: -0.100
local terms energy: -142.909722
where:
bonds (distance) C4'-P energy: -22.153
bonds (distance) P-C4' energy: -24.334
flat angles C4'-P-C4' energy: -28.977
flat angles P-C4'-P energy: -21.915
tors. eta vs tors. theta energy: -45.531
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -510.817283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.817283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.240699 (E_RNA)
where:
Base-Base interactions energy: -367.947
where: short stacking energy: -140.515
Base-Backbone interact. energy: -0.001
local terms energy: -143.292758
where:
bonds (distance) C4'-P energy: -26.271
bonds (distance) P-C4' energy: -24.141
flat angles C4'-P-C4' energy: -30.732
flat angles P-C4'-P energy: -20.003
tors. eta vs tors. theta energy: -42.146
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: 7, replica: 3
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -476.284484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.284484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.878405 (E_RNA)
where:
Base-Base interactions energy: -340.934
where: short stacking energy: -124.328
Base-Backbone interact. energy: -0.059
local terms energy: -136.224615
where:
bonds (distance) C4'-P energy: -16.829
bonds (distance) P-C4' energy: -25.148
flat angles C4'-P-C4' energy: -33.532
flat angles P-C4'-P energy: -23.730
tors. eta vs tors. theta energy: -36.985
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -496.107395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.107395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.353068 (E_RNA)
where:
Base-Base interactions energy: -356.319
where: short stacking energy: -136.207
Base-Backbone interact. energy: -0.240
local terms energy: -139.793981
where:
bonds (distance) C4'-P energy: -23.909
bonds (distance) P-C4' energy: -26.875
flat angles C4'-P-C4' energy: -25.622
flat angles P-C4'-P energy: -21.134
tors. eta vs tors. theta energy: -42.254
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: 9, replica: 10
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -439.632327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.632327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.290551 (E_RNA)
where:
Base-Base interactions energy: -318.249
where: short stacking energy: -112.312
Base-Backbone interact. energy: -0.621
local terms energy: -122.420871
where:
bonds (distance) C4'-P energy: -21.985
bonds (distance) P-C4' energy: -19.304
flat angles C4'-P-C4' energy: -25.686
flat angles P-C4'-P energy: -24.273
tors. eta vs tors. theta energy: -31.172
Dist. restrs. and SS energy: 1.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -390.762997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.762997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.936746 (E_RNA)
where:
Base-Base interactions energy: -295.102
where: short stacking energy: -104.100
Base-Backbone interact. energy: -0.612
local terms energy: -100.637548
where:
bonds (distance) C4'-P energy: -9.657
bonds (distance) P-C4' energy: -18.616
flat angles C4'-P-C4' energy: -30.523
flat angles P-C4'-P energy: -13.899
tors. eta vs tors. theta energy: -27.942
Dist. restrs. and SS energy: 5.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -556.169788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.169788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.345859 (E_RNA)
where:
Base-Base interactions energy: -389.018
where: short stacking energy: -148.975
Base-Backbone interact. energy: -0.003
local terms energy: -167.324735
where:
bonds (distance) C4'-P energy: -29.239
bonds (distance) P-C4' energy: -30.318
flat angles C4'-P-C4' energy: -34.395
flat angles P-C4'-P energy: -25.369
tors. eta vs tors. theta energy: -48.003
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -544.806564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.806564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.964498 (E_RNA)
where:
Base-Base interactions energy: -384.029
where: short stacking energy: -151.405
Base-Backbone interact. energy: -0.005
local terms energy: -160.930621
where:
bonds (distance) C4'-P energy: -28.473
bonds (distance) P-C4' energy: -29.338
flat angles C4'-P-C4' energy: -31.141
flat angles P-C4'-P energy: -24.331
tors. eta vs tors. theta energy: -47.648
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: 3, replica: 8
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -549.236884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.236884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.454977 (E_RNA)
where:
Base-Base interactions energy: -388.874
where: short stacking energy: -151.273
Base-Backbone interact. energy: -0.004
local terms energy: -160.576262
where:
bonds (distance) C4'-P energy: -30.239
bonds (distance) P-C4' energy: -20.630
flat angles C4'-P-C4' energy: -34.164
flat angles P-C4'-P energy: -25.465
tors. eta vs tors. theta energy: -50.078
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: 112
Temperature: 1.050000
Total energy: -527.472324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.472324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.778075 (E_RNA)
where:
Base-Base interactions energy: -371.338
where: short stacking energy: -138.728
Base-Backbone interact. energy: -0.434
local terms energy: -156.005509
where:
bonds (distance) C4'-P energy: -33.645
bonds (distance) P-C4' energy: -25.898
flat angles C4'-P-C4' energy: -30.431
flat angles P-C4'-P energy: -21.878
tors. eta vs tors. theta energy: -44.153
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: 5, replica: 2
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -522.356515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.356515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.904173 (E_RNA)
where:
Base-Base interactions energy: -379.553
where: short stacking energy: -143.807
Base-Backbone interact. energy: -0.048
local terms energy: -143.712950
where:
bonds (distance) C4'-P energy: -25.147
bonds (distance) P-C4' energy: -21.934
flat angles C4'-P-C4' energy: -24.627
flat angles P-C4'-P energy: -22.783
tors. eta vs tors. theta energy: -49.222
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -514.568147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.568147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.974536 (E_RNA)
where:
Base-Base interactions energy: -378.900
where: short stacking energy: -137.899
Base-Backbone interact. energy: -0.006
local terms energy: -136.705797
where:
bonds (distance) C4'-P energy: -18.295
bonds (distance) P-C4' energy: -25.422
flat angles C4'-P-C4' energy: -24.411
flat angles P-C4'-P energy: -22.608
tors. eta vs tors. theta energy: -45.970
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -493.587445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.587445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.084906 (E_RNA)
where:
Base-Base interactions energy: -355.239
where: short stacking energy: -133.384
Base-Backbone interact. energy: -0.037
local terms energy: -138.808973
where:
bonds (distance) C4'-P energy: -21.982
bonds (distance) P-C4' energy: -25.794
flat angles C4'-P-C4' energy: -25.293
flat angles P-C4'-P energy: -18.582
tors. eta vs tors. theta energy: -47.157
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: 3
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -473.633501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.633501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.628628 (E_RNA)
where:
Base-Base interactions energy: -349.486
where: short stacking energy: -133.572
Base-Backbone interact. energy: 0.197
local terms energy: -125.338939
where:
bonds (distance) C4'-P energy: -14.352
bonds (distance) P-C4' energy: -24.139
flat angles C4'-P-C4' energy: -32.160
flat angles P-C4'-P energy: -15.504
tors. eta vs tors. theta energy: -39.184
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: 9, replica: 10
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -458.465657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.465657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.998602 (E_RNA)
where:
Base-Base interactions energy: -337.779
where: short stacking energy: -117.904
Base-Backbone interact. energy: 2.875
local terms energy: -125.729452
where:
bonds (distance) C4'-P energy: -20.923
bonds (distance) P-C4' energy: -26.070
flat angles C4'-P-C4' energy: -23.765
flat angles P-C4'-P energy: -21.561
tors. eta vs tors. theta energy: -33.410
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.635 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -425.459208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.459208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.070946 (E_RNA)
where:
Base-Base interactions energy: -302.950
where: short stacking energy: -112.806
Base-Backbone interact. energy: 0.584
local terms energy: -125.705337
where:
bonds (distance) C4'-P energy: -20.492
bonds (distance) P-C4' energy: -25.124
flat angles C4'-P-C4' energy: -25.277
flat angles P-C4'-P energy: -17.426
tors. eta vs tors. theta energy: -37.386
Dist. restrs. and SS energy: 2.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -560.897182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.897182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.925389 (E_RNA)
where:
Base-Base interactions energy: -391.696
where: short stacking energy: -155.986
Base-Backbone interact. energy: -0.323
local terms energy: -168.906827
where:
bonds (distance) C4'-P energy: -30.272
bonds (distance) P-C4' energy: -33.053
flat angles C4'-P-C4' energy: -31.929
flat angles P-C4'-P energy: -24.936
tors. eta vs tors. theta energy: -48.716
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -549.734137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.734137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.800833 (E_RNA)
where:
Base-Base interactions energy: -391.239
where: short stacking energy: -152.550
Base-Backbone interact. energy: -0.001
local terms energy: -158.561405
where:
bonds (distance) C4'-P energy: -27.713
bonds (distance) P-C4' energy: -32.841
flat angles C4'-P-C4' energy: -29.611
flat angles P-C4'-P energy: -21.875
tors. eta vs tors. theta energy: -46.521
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: 8
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -538.229352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.229352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.572415 (E_RNA)
where:
Base-Base interactions energy: -387.393
where: short stacking energy: -149.352
Base-Backbone interact. energy: -0.123
local terms energy: -153.059018
where:
bonds (distance) C4'-P energy: -26.900
bonds (distance) P-C4' energy: -21.392
flat angles C4'-P-C4' energy: -30.531
flat angles P-C4'-P energy: -24.713
tors. eta vs tors. theta energy: -49.523
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -531.427785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.427785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.606916 (E_RNA)
where:
Base-Base interactions energy: -367.626
where: short stacking energy: -139.480
Base-Backbone interact. energy: -0.731
local terms energy: -163.848298
where:
bonds (distance) C4'-P energy: -30.347
bonds (distance) P-C4' energy: -33.270
flat angles C4'-P-C4' energy: -33.052
flat angles P-C4'-P energy: -21.583
tors. eta vs tors. theta energy: -45.595
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -513.309930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.309930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.700905 (E_RNA)
where:
Base-Base interactions energy: -365.569
where: short stacking energy: -139.999
Base-Backbone interact. energy: -0.073
local terms energy: -148.058811
where:
bonds (distance) C4'-P energy: -26.690
bonds (distance) P-C4' energy: -19.548
flat angles C4'-P-C4' energy: -32.957
flat angles P-C4'-P energy: -25.116
tors. eta vs tors. theta energy: -43.749
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: 4
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -506.347435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.347435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.621147 (E_RNA)
where:
Base-Base interactions energy: -370.404
where: short stacking energy: -142.057
Base-Backbone interact. energy: -0.002
local terms energy: -136.716116
where:
bonds (distance) C4'-P energy: -24.902
bonds (distance) P-C4' energy: -20.860
flat angles C4'-P-C4' energy: -29.172
flat angles P-C4'-P energy: -21.508
tors. eta vs tors. theta energy: -40.274
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -494.163502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.163502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.967762 (E_RNA)
where:
Base-Base interactions energy: -356.665
where: short stacking energy: -136.187
Base-Backbone interact. energy: -0.003
local terms energy: -138.299834
where:
bonds (distance) C4'-P energy: -25.697
bonds (distance) P-C4' energy: -21.868
flat angles C4'-P-C4' energy: -28.653
flat angles P-C4'-P energy: -19.669
tors. eta vs tors. theta energy: -42.413
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -456.955604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.955604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.909462 (E_RNA)
where:
Base-Base interactions energy: -322.709
where: short stacking energy: -120.118
Base-Backbone interact. energy: 7.303
local terms energy: -142.502793
where:
bonds (distance) C4'-P energy: -23.003
bonds (distance) P-C4' energy: -30.568
flat angles C4'-P-C4' energy: -30.489
flat angles P-C4'-P energy: -21.060
tors. eta vs tors. theta energy: -37.383
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: 9, replica: 3
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -458.292087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.292087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.475222 (E_RNA)
where:
Base-Base interactions energy: -342.948
where: short stacking energy: -121.950
Base-Backbone interact. energy: -1.555
local terms energy: -113.971830
where:
bonds (distance) C4'-P energy: -22.107
bonds (distance) P-C4' energy: -15.524
flat angles C4'-P-C4' energy: -24.768
flat angles P-C4'-P energy: -16.331
tors. eta vs tors. theta energy: -35.243
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: 10, replica: 6
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -438.784668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.784668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.157571 (E_RNA)
where:
Base-Base interactions energy: -332.310
where: short stacking energy: -115.815
Base-Backbone interact. energy: -0.762
local terms energy: -106.648941
where:
bonds (distance) C4'-P energy: -24.719
bonds (distance) P-C4' energy: -6.709
flat angles C4'-P-C4' energy: -21.692
flat angles P-C4'-P energy: -20.000
tors. eta vs tors. theta energy: -33.529
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -561.366515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.366515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.579129 (E_RNA)
where:
Base-Base interactions energy: -398.162
where: short stacking energy: -158.961
Base-Backbone interact. energy: -0.001
local terms energy: -164.819865
where:
bonds (distance) C4'-P energy: -22.388
bonds (distance) P-C4' energy: -27.669
flat angles C4'-P-C4' energy: -34.488
flat angles P-C4'-P energy: -27.814
tors. eta vs tors. theta energy: -52.461
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -550.290537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.290537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.302384 (E_RNA)
where:
Base-Base interactions energy: -388.483
where: short stacking energy: -153.068
Base-Backbone interact. energy: -0.006
local terms energy: -161.812778
where:
bonds (distance) C4'-P energy: -27.352
bonds (distance) P-C4' energy: -29.469
flat angles C4'-P-C4' energy: -33.072
flat angles P-C4'-P energy: -20.817
tors. eta vs tors. theta energy: -51.103
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -558.886307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.886307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.636186 (E_RNA)
where:
Base-Base interactions energy: -393.329
where: short stacking energy: -154.749
Base-Backbone interact. energy: -0.002
local terms energy: -166.305406
where:
bonds (distance) C4'-P energy: -26.942
bonds (distance) P-C4' energy: -28.976
flat angles C4'-P-C4' energy: -31.643
flat angles P-C4'-P energy: -26.486
tors. eta vs tors. theta energy: -52.259
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: 2
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -533.022907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.022907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.645691 (E_RNA)
where:
Base-Base interactions energy: -380.345
where: short stacking energy: -152.765
Base-Backbone interact. energy: -0.069
local terms energy: -153.231340
where:
bonds (distance) C4'-P energy: -25.959
bonds (distance) P-C4' energy: -29.393
flat angles C4'-P-C4' energy: -30.864
flat angles P-C4'-P energy: -22.615
tors. eta vs tors. theta energy: -44.400
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -523.816578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.816578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.294570 (E_RNA)
where:
Base-Base interactions energy: -381.903
where: short stacking energy: -144.553
Base-Backbone interact. energy: -0.009
local terms energy: -142.382439
where:
bonds (distance) C4'-P energy: -19.707
bonds (distance) P-C4' energy: -15.288
flat angles C4'-P-C4' energy: -33.859
flat angles P-C4'-P energy: -27.023
tors. eta vs tors. theta energy: -46.505
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: 4
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -509.984061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.984061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.700595 (E_RNA)
where:
Base-Base interactions energy: -366.938
where: short stacking energy: -146.900
Base-Backbone interact. energy: -0.001
local terms energy: -143.761453
where:
bonds (distance) C4'-P energy: -21.028
bonds (distance) P-C4' energy: -30.993
flat angles C4'-P-C4' energy: -27.691
flat angles P-C4'-P energy: -16.512
tors. eta vs tors. theta energy: -47.538
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: 7, replica: 10
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -454.746854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.746854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.167547 (E_RNA)
where:
Base-Base interactions energy: -332.301
where: short stacking energy: -119.807
Base-Backbone interact. energy: 1.112
local terms energy: -123.978301
where:
bonds (distance) C4'-P energy: -17.533
bonds (distance) P-C4' energy: -19.359
flat angles C4'-P-C4' energy: -30.982
flat angles P-C4'-P energy: -18.867
tors. eta vs tors. theta energy: -37.238
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: 8, replica: 1
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -476.320312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.320312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.522280 (E_RNA)
where:
Base-Base interactions energy: -355.414
where: short stacking energy: -132.808
Base-Backbone interact. energy: -0.002
local terms energy: -121.106866
where:
bonds (distance) C4'-P energy: -13.845
bonds (distance) P-C4' energy: -15.716
flat angles C4'-P-C4' energy: -28.485
flat angles P-C4'-P energy: -17.318
tors. eta vs tors. theta energy: -45.743
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: 9, replica: 3
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -475.460623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.460623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.905850 (E_RNA)
where:
Base-Base interactions energy: -335.266
where: short stacking energy: -121.862
Base-Backbone interact. energy: 3.249
local terms energy: -143.888884
where:
bonds (distance) C4'-P energy: -26.849
bonds (distance) P-C4' energy: -23.764
flat angles C4'-P-C4' energy: -32.950
flat angles P-C4'-P energy: -22.490
tors. eta vs tors. theta energy: -37.835
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: 10, replica: 6
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -384.616890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.616890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.710023 (E_RNA)
where:
Base-Base interactions energy: -278.218
where: short stacking energy: -98.035
Base-Backbone interact. energy: 0.278
local terms energy: -109.800405
where:
bonds (distance) C4'-P energy: -16.479
bonds (distance) P-C4' energy: -28.593
flat angles C4'-P-C4' energy: -22.544
flat angles P-C4'-P energy: -11.968
tors. eta vs tors. theta energy: -30.216
Dist. restrs. and SS energy: 3.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -549.539086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.539086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.546432 (E_RNA)
where:
Base-Base interactions energy: -395.429
where: short stacking energy: -150.760
Base-Backbone interact. energy: -0.149
local terms energy: -154.409401
where:
bonds (distance) C4'-P energy: -26.975
bonds (distance) P-C4' energy: -28.096
flat angles C4'-P-C4' energy: -31.482
flat angles P-C4'-P energy: -21.769
tors. eta vs tors. theta energy: -46.086
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -549.318483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.318483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.613963 (E_RNA)
where:
Base-Base interactions energy: -388.870
where: short stacking energy: -151.834
Base-Backbone interact. energy: -0.045
local terms energy: -160.699600
where:
bonds (distance) C4'-P energy: -24.644
bonds (distance) P-C4' energy: -31.704
flat angles C4'-P-C4' energy: -34.948
flat angles P-C4'-P energy: -21.962
tors. eta vs tors. theta energy: -47.442
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: 9
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -536.714826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.714826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.172826 (E_RNA)
where:
Base-Base interactions energy: -378.397
where: short stacking energy: -143.582
Base-Backbone interact. energy: -0.010
local terms energy: -158.766144
where:
bonds (distance) C4'-P energy: -28.380
bonds (distance) P-C4' energy: -28.604
flat angles C4'-P-C4' energy: -29.473
flat angles P-C4'-P energy: -23.464
tors. eta vs tors. theta energy: -48.846
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: 2
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -528.652173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.652173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.009467 (E_RNA)
where:
Base-Base interactions energy: -372.387
where: short stacking energy: -143.645
Base-Backbone interact. energy: -0.050
local terms energy: -156.571819
where:
bonds (distance) C4'-P energy: -27.082
bonds (distance) P-C4' energy: -31.600
flat angles C4'-P-C4' energy: -32.174
flat angles P-C4'-P energy: -20.101
tors. eta vs tors. theta energy: -45.615
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: 5
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -530.424846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.424846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.747956 (E_RNA)
where:
Base-Base interactions energy: -376.880
where: short stacking energy: -142.991
Base-Backbone interact. energy: 0.013
local terms energy: -153.880332
where:
bonds (distance) C4'-P energy: -28.937
bonds (distance) P-C4' energy: -27.655
flat angles C4'-P-C4' energy: -32.080
flat angles P-C4'-P energy: -20.915
tors. eta vs tors. theta energy: -44.293
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: 4
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -511.883002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.883002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.289756 (E_RNA)
where:
Base-Base interactions energy: -367.144
where: short stacking energy: -140.719
Base-Backbone interact. energy: -0.017
local terms energy: -146.433375
where:
bonds (distance) C4'-P energy: -27.361
bonds (distance) P-C4' energy: -24.421
flat angles C4'-P-C4' energy: -33.183
flat angles P-C4'-P energy: -20.470
tors. eta vs tors. theta energy: -40.999
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -490.442954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.442954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.074221 (E_RNA)
where:
Base-Base interactions energy: -363.194
where: short stacking energy: -129.769
Base-Backbone interact. energy: 3.016
local terms energy: -130.896465
where:
bonds (distance) C4'-P energy: -23.679
bonds (distance) P-C4' energy: -19.653
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -22.502
tors. eta vs tors. theta energy: -35.137
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: 8, replica: 1
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -481.927310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.927310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.406470 (E_RNA)
where:
Base-Base interactions energy: -344.903
where: short stacking energy: -128.275
Base-Backbone interact. energy: -0.852
local terms energy: -136.651991
where:
bonds (distance) C4'-P energy: -21.997
bonds (distance) P-C4' energy: -19.080
flat angles C4'-P-C4' energy: -28.197
flat angles P-C4'-P energy: -21.794
tors. eta vs tors. theta energy: -45.584
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -474.633728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.633728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.960195 (E_RNA)
where:
Base-Base interactions energy: -339.825
where: short stacking energy: -115.534
Base-Backbone interact. energy: 0.575
local terms energy: -135.709965
where:
bonds (distance) C4'-P energy: -27.650
bonds (distance) P-C4' energy: -28.225
flat angles C4'-P-C4' energy: -29.170
flat angles P-C4'-P energy: -17.687
tors. eta vs tors. theta energy: -32.978
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: 6
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -406.841841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.841841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.151965 (E_RNA)
where:
Base-Base interactions energy: -295.470
where: short stacking energy: -99.982
Base-Backbone interact. energy: 2.888
local terms energy: -116.585395
where:
bonds (distance) C4'-P energy: -16.656
bonds (distance) P-C4' energy: -21.838
flat angles C4'-P-C4' energy: -25.916
flat angles P-C4'-P energy: -23.895
tors. eta vs tors. theta energy: -28.280
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -559.347308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.347308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.523773 (E_RNA)
where:
Base-Base interactions energy: -403.965
where: short stacking energy: -154.980
Base-Backbone interact. energy: -0.000
local terms energy: -155.558447
where:
bonds (distance) C4'-P energy: -25.171
bonds (distance) P-C4' energy: -26.125
flat angles C4'-P-C4' energy: -27.654
flat angles P-C4'-P energy: -28.363
tors. eta vs tors. theta energy: -48.246
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -552.271286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.271286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.354969 (E_RNA)
where:
Base-Base interactions energy: -395.837
where: short stacking energy: -152.610
Base-Backbone interact. energy: -0.123
local terms energy: -156.944763
where:
bonds (distance) C4'-P energy: -27.018
bonds (distance) P-C4' energy: -29.887
flat angles C4'-P-C4' energy: -31.052
flat angles P-C4'-P energy: -20.560
tors. eta vs tors. theta energy: -48.428
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -542.933030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.933030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.967149 (E_RNA)
where:
Base-Base interactions energy: -387.527
where: short stacking energy: -146.720
Base-Backbone interact. energy: -0.063
local terms energy: -155.376366
where:
bonds (distance) C4'-P energy: -27.755
bonds (distance) P-C4' energy: -24.765
flat angles C4'-P-C4' energy: -29.025
flat angles P-C4'-P energy: -25.790
tors. eta vs tors. theta energy: -48.041
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -529.862667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.862667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.353175 (E_RNA)
where:
Base-Base interactions energy: -381.719
where: short stacking energy: -153.267
Base-Backbone interact. energy: -0.001
local terms energy: -148.633617
where:
bonds (distance) C4'-P energy: -19.781
bonds (distance) P-C4' energy: -28.140
flat angles C4'-P-C4' energy: -32.205
flat angles P-C4'-P energy: -22.119
tors. eta vs tors. theta energy: -46.388
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -513.715922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.715922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.951640 (E_RNA)
where:
Base-Base interactions energy: -371.964
where: short stacking energy: -140.954
Base-Backbone interact. energy: 0.286
local terms energy: -142.274117
where:
bonds (distance) C4'-P energy: -27.019
bonds (distance) P-C4' energy: -25.002
flat angles C4'-P-C4' energy: -24.506
flat angles P-C4'-P energy: -21.539
tors. eta vs tors. theta energy: -44.208
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: 116
Temperature: 1.150000
Total energy: -516.431874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.431874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.730891 (E_RNA)
where:
Base-Base interactions energy: -374.875
where: short stacking energy: -139.294
Base-Backbone interact. energy: -0.262
local terms energy: -141.594476
where:
bonds (distance) C4'-P energy: -24.254
bonds (distance) P-C4' energy: -25.447
flat angles C4'-P-C4' energy: -27.423
flat angles P-C4'-P energy: -21.380
tors. eta vs tors. theta energy: -43.090
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -508.439901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.439901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.833766 (E_RNA)
where:
Base-Base interactions energy: -360.421
where: short stacking energy: -138.444
Base-Backbone interact. energy: -0.004
local terms energy: -148.408672
where:
bonds (distance) C4'-P energy: -28.028
bonds (distance) P-C4' energy: -23.029
flat angles C4'-P-C4' energy: -30.525
flat angles P-C4'-P energy: -23.388
tors. eta vs tors. theta energy: -43.439
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: 8, replica: 10
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -460.429301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.429301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.653490 (E_RNA)
where:
Base-Base interactions energy: -327.705
where: short stacking energy: -113.957
Base-Backbone interact. energy: 3.432
local terms energy: -137.380564
where:
bonds (distance) C4'-P energy: -28.376
bonds (distance) P-C4' energy: -26.440
flat angles C4'-P-C4' energy: -28.131
flat angles P-C4'-P energy: -20.645
tors. eta vs tors. theta energy: -33.789
Dist. restrs. and SS energy: 1.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -458.468421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.468421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.878251 (E_RNA)
where:
Base-Base interactions energy: -336.104
where: short stacking energy: -119.679
Base-Backbone interact. energy: -0.047
local terms energy: -122.727014
where:
bonds (distance) C4'-P energy: -19.696
bonds (distance) P-C4' energy: -27.498
flat angles C4'-P-C4' energy: -20.186
flat angles P-C4'-P energy: -20.718
tors. eta vs tors. theta energy: -34.630
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: 10, replica: 6
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -416.410714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.410714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.267906 (E_RNA)
where:
Base-Base interactions energy: -288.978
where: short stacking energy: -100.312
Base-Backbone interact. energy: -0.577
local terms energy: -128.712724
where:
bonds (distance) C4'-P energy: -22.496
bonds (distance) P-C4' energy: -26.611
flat angles C4'-P-C4' energy: -25.835
flat angles P-C4'-P energy: -18.000
tors. eta vs tors. theta energy: -35.770
Dist. restrs. and SS energy: 1.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -558.619742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.619742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.950161 (E_RNA)
where:
Base-Base interactions energy: -401.419
where: short stacking energy: -158.862
Base-Backbone interact. energy: 0.253
local terms energy: -157.783806
where:
bonds (distance) C4'-P energy: -25.387
bonds (distance) P-C4' energy: -29.582
flat angles C4'-P-C4' energy: -31.082
flat angles P-C4'-P energy: -22.831
tors. eta vs tors. theta energy: -48.902
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: 2
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -533.873301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.873301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.364931 (E_RNA)
where:
Base-Base interactions energy: -383.069
where: short stacking energy: -145.880
Base-Backbone interact. energy: -0.078
local terms energy: -151.218109
where:
bonds (distance) C4'-P energy: -29.371
bonds (distance) P-C4' energy: -28.508
flat angles C4'-P-C4' energy: -30.821
flat angles P-C4'-P energy: -20.291
tors. eta vs tors. theta energy: -42.227
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -543.993651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.993651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.147029 (E_RNA)
where:
Base-Base interactions energy: -382.704
where: short stacking energy: -146.260
Base-Backbone interact. energy: -0.143
local terms energy: -161.300502
where:
bonds (distance) C4'-P energy: -28.361
bonds (distance) P-C4' energy: -26.177
flat angles C4'-P-C4' energy: -35.331
flat angles P-C4'-P energy: -25.110
tors. eta vs tors. theta energy: -46.321
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: 117
Temperature: 1.050000
Total energy: -529.825570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.825570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.006850 (E_RNA)
where:
Base-Base interactions energy: -382.013
where: short stacking energy: -140.804
Base-Backbone interact. energy: -0.004
local terms energy: -147.990306
where:
bonds (distance) C4'-P energy: -29.022
bonds (distance) P-C4' energy: -29.052
flat angles C4'-P-C4' energy: -24.149
flat angles P-C4'-P energy: -20.950
tors. eta vs tors. theta energy: -44.817
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: 5, replica: 9
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -519.027214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.027214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.339011 (E_RNA)
where:
Base-Base interactions energy: -374.250
where: short stacking energy: -145.374
Base-Backbone interact. energy: -0.002
local terms energy: -145.087697
where:
bonds (distance) C4'-P energy: -23.429
bonds (distance) P-C4' energy: -23.381
flat angles C4'-P-C4' energy: -32.183
flat angles P-C4'-P energy: -18.919
tors. eta vs tors. theta energy: -47.176
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: 6, replica: 1
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -504.839350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.839350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.195659 (E_RNA)
where:
Base-Base interactions energy: -355.841
where: short stacking energy: -130.771
Base-Backbone interact. energy: -0.003
local terms energy: -149.351838
where:
bonds (distance) C4'-P energy: -26.425
bonds (distance) P-C4' energy: -22.640
flat angles C4'-P-C4' energy: -31.217
flat angles P-C4'-P energy: -26.993
tors. eta vs tors. theta energy: -42.077
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: 5
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -516.731743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.731743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.029239 (E_RNA)
where:
Base-Base interactions energy: -370.747
where: short stacking energy: -143.570
Base-Backbone interact. energy: -0.607
local terms energy: -145.674542
where:
bonds (distance) C4'-P energy: -27.271
bonds (distance) P-C4' energy: -25.227
flat angles C4'-P-C4' energy: -30.113
flat angles P-C4'-P energy: -17.554
tors. eta vs tors. theta energy: -45.509
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: 117
Temperature: 1.250000
Total energy: -468.746442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.746442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.916664 (E_RNA)
where:
Base-Base interactions energy: -337.759
where: short stacking energy: -125.920
Base-Backbone interact. energy: 1.746
local terms energy: -133.903637
where:
bonds (distance) C4'-P energy: -26.863
bonds (distance) P-C4' energy: -27.135
flat angles C4'-P-C4' energy: -23.867
flat angles P-C4'-P energy: -21.577
tors. eta vs tors. theta energy: -34.462
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -437.870744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.870744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.540780 (E_RNA)
where:
Base-Base interactions energy: -328.158
where: short stacking energy: -113.158
Base-Backbone interact. energy: 4.007
local terms energy: -116.209654
where:
bonds (distance) C4'-P energy: -24.900
bonds (distance) P-C4' energy: -24.139
flat angles C4'-P-C4' energy: -24.021
flat angles P-C4'-P energy: -11.530
tors. eta vs tors. theta energy: -31.620
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -421.540958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.540958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.741256 (E_RNA)
where:
Base-Base interactions energy: -310.169
where: short stacking energy: -103.244
Base-Backbone interact. energy: 4.121
local terms energy: -116.693497
where:
bonds (distance) C4'-P energy: -20.052
bonds (distance) P-C4' energy: -21.163
flat angles C4'-P-C4' energy: -26.573
flat angles P-C4'-P energy: -19.350
tors. eta vs tors. theta energy: -29.555
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -558.128911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.128911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.205968 (E_RNA)
where:
Base-Base interactions energy: -403.438
where: short stacking energy: -158.804
Base-Backbone interact. energy: -0.630
local terms energy: -154.137901
where:
bonds (distance) C4'-P energy: -25.528
bonds (distance) P-C4' energy: -29.955
flat angles C4'-P-C4' energy: -27.611
flat angles P-C4'-P energy: -24.010
tors. eta vs tors. theta energy: -47.034
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -538.472237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.472237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.633127 (E_RNA)
where:
Base-Base interactions energy: -391.230
where: short stacking energy: -146.979
Base-Backbone interact. energy: -0.118
local terms energy: -147.503338
where:
bonds (distance) C4'-P energy: -28.335
bonds (distance) P-C4' energy: -20.842
flat angles C4'-P-C4' energy: -31.757
flat angles P-C4'-P energy: -23.925
tors. eta vs tors. theta energy: -42.645
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -536.353198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.353198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.508564 (E_RNA)
where:
Base-Base interactions energy: -391.254
where: short stacking energy: -148.515
Base-Backbone interact. energy: -0.274
local terms energy: -144.980313
where:
bonds (distance) C4'-P energy: -25.350
bonds (distance) P-C4' energy: -24.842
flat angles C4'-P-C4' energy: -28.471
flat angles P-C4'-P energy: -20.384
tors. eta vs tors. theta energy: -45.934
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -529.045736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.045736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.422096 (E_RNA)
where:
Base-Base interactions energy: -377.282
where: short stacking energy: -146.738
Base-Backbone interact. energy: -0.248
local terms energy: -151.892625
where:
bonds (distance) C4'-P energy: -27.540
bonds (distance) P-C4' energy: -25.957
flat angles C4'-P-C4' energy: -28.546
flat angles P-C4'-P energy: -23.079
tors. eta vs tors. theta energy: -46.771
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: 1
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -517.705509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.705509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.943385 (E_RNA)
where:
Base-Base interactions energy: -383.993
where: short stacking energy: -145.238
Base-Backbone interact. energy: -0.016
local terms energy: -133.934186
where:
bonds (distance) C4'-P energy: -25.361
bonds (distance) P-C4' energy: -15.011
flat angles C4'-P-C4' energy: -31.815
flat angles P-C4'-P energy: -17.901
tors. eta vs tors. theta energy: -43.846
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: 6, replica: 9
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -512.389704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.389704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.671616 (E_RNA)
where:
Base-Base interactions energy: -375.264
where: short stacking energy: -144.735
Base-Backbone interact. energy: -0.214
local terms energy: -137.193674
where:
bonds (distance) C4'-P energy: -22.557
bonds (distance) P-C4' energy: -22.329
flat angles C4'-P-C4' energy: -29.033
flat angles P-C4'-P energy: -21.152
tors. eta vs tors. theta energy: -42.123
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: 5
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -506.263079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.263079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.408698 (E_RNA)
where:
Base-Base interactions energy: -366.445
where: short stacking energy: -134.342
Base-Backbone interact. energy: -0.113
local terms energy: -140.616019
where:
bonds (distance) C4'-P energy: -17.895
bonds (distance) P-C4' energy: -19.421
flat angles C4'-P-C4' energy: -33.467
flat angles P-C4'-P energy: -25.219
tors. eta vs tors. theta energy: -44.614
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -483.462823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.462823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.866433 (E_RNA)
where:
Base-Base interactions energy: -359.006
where: short stacking energy: -136.279
Base-Backbone interact. energy: -0.028
local terms energy: -124.832798
where:
bonds (distance) C4'-P energy: -21.531
bonds (distance) P-C4' energy: -21.501
flat angles C4'-P-C4' energy: -27.500
flat angles P-C4'-P energy: -18.176
tors. eta vs tors. theta energy: -36.125
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: 9, replica: 6
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -433.853588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.853588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.699027 (E_RNA)
where:
Base-Base interactions energy: -317.058
where: short stacking energy: -108.162
Base-Backbone interact. energy: 0.811
local terms energy: -119.752166
where:
bonds (distance) C4'-P energy: -21.658
bonds (distance) P-C4' energy: -14.542
flat angles C4'-P-C4' energy: -31.345
flat angles P-C4'-P energy: -20.023
tors. eta vs tors. theta energy: -32.183
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -443.218257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.218257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.756940 (E_RNA)
where:
Base-Base interactions energy: -315.815
where: short stacking energy: -115.263
Base-Backbone interact. energy: -1.032
local terms energy: -130.177308
where:
bonds (distance) C4'-P energy: -24.598
bonds (distance) P-C4' energy: -25.793
flat angles C4'-P-C4' energy: -30.019
flat angles P-C4'-P energy: -15.280
tors. eta vs tors. theta energy: -34.487
Dist. restrs. and SS energy: 3.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -565.699343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.699343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.777437 (E_RNA)
where:
Base-Base interactions energy: -397.436
where: short stacking energy: -160.526
Base-Backbone interact. energy: -0.002
local terms energy: -168.338840
where:
bonds (distance) C4'-P energy: -26.202
bonds (distance) P-C4' energy: -29.906
flat angles C4'-P-C4' energy: -32.731
flat angles P-C4'-P energy: -26.391
tors. eta vs tors. theta energy: -53.108
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -551.129796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.129796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.202715 (E_RNA)
where:
Base-Base interactions energy: -404.741
where: short stacking energy: -161.488
Base-Backbone interact. energy: -0.214
local terms energy: -146.247797
where:
bonds (distance) C4'-P energy: -25.851
bonds (distance) P-C4' energy: -25.953
flat angles C4'-P-C4' energy: -28.432
flat angles P-C4'-P energy: -16.900
tors. eta vs tors. theta energy: -49.111
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -533.886978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.886978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.212986 (E_RNA)
where:
Base-Base interactions energy: -375.884
where: short stacking energy: -142.928
Base-Backbone interact. energy: -0.274
local terms energy: -158.140962
where:
bonds (distance) C4'-P energy: -26.697
bonds (distance) P-C4' energy: -27.467
flat angles C4'-P-C4' energy: -33.415
flat angles P-C4'-P energy: -25.674
tors. eta vs tors. theta energy: -44.887
Dist. restrs. and SS energy: 0.326 (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: 7
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -529.551043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.551043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.015229 (E_RNA)
where:
Base-Base interactions energy: -379.884
where: short stacking energy: -150.697
Base-Backbone interact. energy: -0.001
local terms energy: -150.240624
where:
bonds (distance) C4'-P energy: -29.405
bonds (distance) P-C4' energy: -24.608
flat angles C4'-P-C4' energy: -27.279
flat angles P-C4'-P energy: -21.582
tors. eta vs tors. theta energy: -47.366
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -525.252565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.252565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.734773 (E_RNA)
where:
Base-Base interactions energy: -369.858
where: short stacking energy: -143.329
Base-Backbone interact. energy: -0.316
local terms energy: -155.560684
where:
bonds (distance) C4'-P energy: -25.010
bonds (distance) P-C4' energy: -27.743
flat angles C4'-P-C4' energy: -31.886
flat angles P-C4'-P energy: -23.606
tors. eta vs tors. theta energy: -47.315
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -517.353694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.353694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.559478 (E_RNA)
where:
Base-Base interactions energy: -366.030
where: short stacking energy: -135.977
Base-Backbone interact. energy: -0.659
local terms energy: -150.870006
where:
bonds (distance) C4'-P energy: -25.839
bonds (distance) P-C4' energy: -29.314
flat angles C4'-P-C4' energy: -28.128
flat angles P-C4'-P energy: -24.108
tors. eta vs tors. theta energy: -43.481
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: 7, replica: 5
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -508.249756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.249756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.430763 (E_RNA)
where:
Base-Base interactions energy: -373.809
where: short stacking energy: -143.306
Base-Backbone interact. energy: -0.476
local terms energy: -134.144944
where:
bonds (distance) C4'-P energy: -24.572
bonds (distance) P-C4' energy: -16.285
flat angles C4'-P-C4' energy: -25.502
flat angles P-C4'-P energy: -23.210
tors. eta vs tors. theta energy: -44.577
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: 8, replica: 3
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -475.538602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.538602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.038028 (E_RNA)
where:
Base-Base interactions energy: -348.589
where: short stacking energy: -135.682
Base-Backbone interact. energy: -0.048
local terms energy: -129.400970
where:
bonds (distance) C4'-P energy: -26.727
bonds (distance) P-C4' energy: -19.324
flat angles C4'-P-C4' energy: -25.134
flat angles P-C4'-P energy: -18.878
tors. eta vs tors. theta energy: -39.337
Dist. restrs. and SS energy: 2.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -444.622396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.622396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.963267 (E_RNA)
where:
Base-Base interactions energy: -322.362
where: short stacking energy: -115.113
Base-Backbone interact. energy: 0.545
local terms energy: -124.146324
where:
bonds (distance) C4'-P energy: -20.943
bonds (distance) P-C4' energy: -24.397
flat angles C4'-P-C4' energy: -22.296
flat angles P-C4'-P energy: -20.803
tors. eta vs tors. theta energy: -35.707
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: 10, replica: 10
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -414.021312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.021312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.453871 (E_RNA)
where:
Base-Base interactions energy: -296.187
where: short stacking energy: -96.767
Base-Backbone interact. energy: 0.229
local terms energy: -120.019687
where:
bonds (distance) C4'-P energy: -20.575
bonds (distance) P-C4' energy: -26.172
flat angles C4'-P-C4' energy: -23.132
flat angles P-C4'-P energy: -20.561
tors. eta vs tors. theta energy: -29.580
Dist. restrs. and SS energy: 1.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -558.990512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.990512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.451597 (E_RNA)
where:
Base-Base interactions energy: -391.331
where: short stacking energy: -155.052
Base-Backbone interact. energy: -0.000
local terms energy: -168.120564
where:
bonds (distance) C4'-P energy: -28.780
bonds (distance) P-C4' energy: -33.673
flat angles C4'-P-C4' energy: -33.066
flat angles P-C4'-P energy: -26.804
tors. eta vs tors. theta energy: -45.798
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -564.463317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.463317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.968017 (E_RNA)
where:
Base-Base interactions energy: -398.806
where: short stacking energy: -159.626
Base-Backbone interact. energy: -0.005
local terms energy: -166.157511
where:
bonds (distance) C4'-P energy: -29.603
bonds (distance) P-C4' energy: -29.417
flat angles C4'-P-C4' energy: -34.378
flat angles P-C4'-P energy: -23.603
tors. eta vs tors. theta energy: -49.157
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: 7
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -541.619696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.619696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.963424 (E_RNA)
where:
Base-Base interactions energy: -382.720
where: short stacking energy: -150.612
Base-Backbone interact. energy: -0.001
local terms energy: -159.242698
where:
bonds (distance) C4'-P energy: -20.483
bonds (distance) P-C4' energy: -32.566
flat angles C4'-P-C4' energy: -32.099
flat angles P-C4'-P energy: -26.338
tors. eta vs tors. theta energy: -47.755
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: 2
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -534.548776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.548776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.617342 (E_RNA)
where:
Base-Base interactions energy: -384.763
where: short stacking energy: -147.247
Base-Backbone interact. energy: -0.265
local terms energy: -149.676369
where:
bonds (distance) C4'-P energy: -22.458
bonds (distance) P-C4' energy: -23.621
flat angles C4'-P-C4' energy: -30.121
flat angles P-C4'-P energy: -25.949
tors. eta vs tors. theta energy: -47.526
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -521.583168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.583168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.804830 (E_RNA)
where:
Base-Base interactions energy: -369.455
where: short stacking energy: -141.765
Base-Backbone interact. energy: -0.003
local terms energy: -152.346691
where:
bonds (distance) C4'-P energy: -27.828
bonds (distance) P-C4' energy: -26.253
flat angles C4'-P-C4' energy: -31.630
flat angles P-C4'-P energy: -21.878
tors. eta vs tors. theta energy: -44.757
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: 1
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -515.922086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.922086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.677242 (E_RNA)
where:
Base-Base interactions energy: -364.917
where: short stacking energy: -138.913
Base-Backbone interact. energy: -0.560
local terms energy: -151.200849
where:
bonds (distance) C4'-P energy: -24.435
bonds (distance) P-C4' energy: -29.934
flat angles C4'-P-C4' energy: -28.804
flat angles P-C4'-P energy: -25.761
tors. eta vs tors. theta energy: -42.267
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: 7, replica: 3
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -492.986646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.986646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.139750 (E_RNA)
where:
Base-Base interactions energy: -363.359
where: short stacking energy: -133.169
Base-Backbone interact. energy: -0.568
local terms energy: -129.843238
where:
bonds (distance) C4'-P energy: -23.960
bonds (distance) P-C4' energy: -15.454
flat angles C4'-P-C4' energy: -27.091
flat angles P-C4'-P energy: -20.721
tors. eta vs tors. theta energy: -42.616
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -497.558128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.558128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.651919 (E_RNA)
where:
Base-Base interactions energy: -364.266
where: short stacking energy: -132.385
Base-Backbone interact. energy: -0.031
local terms energy: -133.354843
where:
bonds (distance) C4'-P energy: -20.808
bonds (distance) P-C4' energy: -22.465
flat angles C4'-P-C4' energy: -28.171
flat angles P-C4'-P energy: -18.814
tors. eta vs tors. theta energy: -43.097
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: 9, replica: 10
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -431.789901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.789901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.536875 (E_RNA)
where:
Base-Base interactions energy: -314.983
where: short stacking energy: -114.398
Base-Backbone interact. energy: 1.451
local terms energy: -122.004303
where:
bonds (distance) C4'-P energy: -17.084
bonds (distance) P-C4' energy: -28.269
flat angles C4'-P-C4' energy: -33.563
flat angles P-C4'-P energy: -12.245
tors. eta vs tors. theta energy: -30.843
Dist. restrs. and SS energy: 3.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -439.332994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.332994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.922520 (E_RNA)
where:
Base-Base interactions energy: -316.697
where: short stacking energy: -103.197
Base-Backbone interact. energy: 0.567
local terms energy: -127.015670
where:
bonds (distance) C4'-P energy: -24.645
bonds (distance) P-C4' energy: -20.523
flat angles C4'-P-C4' energy: -27.885
flat angles P-C4'-P energy: -23.276
tors. eta vs tors. theta energy: -30.687
Dist. restrs. and SS energy: 1.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.223 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -548.549386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.549386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.834229 (E_RNA)
where:
Base-Base interactions energy: -393.981
where: short stacking energy: -157.670
Base-Backbone interact. energy: -0.005
local terms energy: -155.179291
where:
bonds (distance) C4'-P energy: -24.321
bonds (distance) P-C4' energy: -27.098
flat angles C4'-P-C4' energy: -31.426
flat angles P-C4'-P energy: -22.280
tors. eta vs tors. theta energy: -50.053
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -549.981049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.981049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.434859 (E_RNA)
where:
Base-Base interactions energy: -388.389
where: short stacking energy: -148.234
Base-Backbone interact. energy: -0.122
local terms energy: -161.924199
where:
bonds (distance) C4'-P energy: -26.060
bonds (distance) P-C4' energy: -33.254
flat angles C4'-P-C4' energy: -32.296
flat angles P-C4'-P energy: -23.271
tors. eta vs tors. theta energy: -47.043
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: 8
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -548.894256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.894256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.235305 (E_RNA)
where:
Base-Base interactions energy: -400.199
where: short stacking energy: -158.634
Base-Backbone interact. energy: -0.003
local terms energy: -149.033369
where:
bonds (distance) C4'-P energy: -20.551
bonds (distance) P-C4' energy: -26.366
flat angles C4'-P-C4' energy: -29.921
flat angles P-C4'-P energy: -23.503
tors. eta vs tors. theta energy: -48.692
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: 9
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -538.129608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.129608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.469128 (E_RNA)
where:
Base-Base interactions energy: -386.530
where: short stacking energy: -152.760
Base-Backbone interact. energy: -0.009
local terms energy: -151.930640
where:
bonds (distance) C4'-P energy: -29.737
bonds (distance) P-C4' energy: -22.798
flat angles C4'-P-C4' energy: -31.200
flat angles P-C4'-P energy: -18.668
tors. eta vs tors. theta energy: -49.528
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: 2
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -516.809102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.809102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.004671 (E_RNA)
where:
Base-Base interactions energy: -361.797
where: short stacking energy: -136.250
Base-Backbone interact. energy: -0.161
local terms energy: -156.223510
where:
bonds (distance) C4'-P energy: -30.003
bonds (distance) P-C4' energy: -30.459
flat angles C4'-P-C4' energy: -28.761
flat angles P-C4'-P energy: -22.531
tors. eta vs tors. theta energy: -44.469
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -520.762899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.762899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.919273 (E_RNA)
where:
Base-Base interactions energy: -383.554
where: short stacking energy: -142.054
Base-Backbone interact. energy: -0.875
local terms energy: -143.432176
where:
bonds (distance) C4'-P energy: -21.094
bonds (distance) P-C4' energy: -23.534
flat angles C4'-P-C4' energy: -29.494
flat angles P-C4'-P energy: -23.992
tors. eta vs tors. theta energy: -45.318
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.942 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -498.723480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.723480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.010951 (E_RNA)
where:
Base-Base interactions energy: -355.248
where: short stacking energy: -134.300
Base-Backbone interact. energy: -0.136
local terms energy: -143.626449
where:
bonds (distance) C4'-P energy: -24.532
bonds (distance) P-C4' energy: -20.389
flat angles C4'-P-C4' energy: -31.839
flat angles P-C4'-P energy: -19.794
tors. eta vs tors. theta energy: -47.072
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: 8, replica: 5
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -493.799483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.799483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.048639 (E_RNA)
where:
Base-Base interactions energy: -364.314
where: short stacking energy: -130.578
Base-Backbone interact. energy: -0.006
local terms energy: -129.728902
where:
bonds (distance) C4'-P energy: -18.693
bonds (distance) P-C4' energy: -25.403
flat angles C4'-P-C4' energy: -26.615
flat angles P-C4'-P energy: -21.979
tors. eta vs tors. theta energy: -37.039
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: 10
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -439.198676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.198676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.146624 (E_RNA)
where:
Base-Base interactions energy: -321.052
where: short stacking energy: -114.134
Base-Backbone interact. energy: -0.534
local terms energy: -118.950259
where:
bonds (distance) C4'-P energy: -18.459
bonds (distance) P-C4' energy: -20.252
flat angles C4'-P-C4' energy: -25.226
flat angles P-C4'-P energy: -17.740
tors. eta vs tors. theta energy: -37.273
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -439.420426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.420426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.634461 (E_RNA)
where:
Base-Base interactions energy: -319.609
where: short stacking energy: -116.821
Base-Backbone interact. energy: -0.877
local terms energy: -120.484530
where:
bonds (distance) C4'-P energy: -17.634
bonds (distance) P-C4' energy: -20.623
flat angles C4'-P-C4' energy: -28.518
flat angles P-C4'-P energy: -22.445
tors. eta vs tors. theta energy: -31.265
Dist. restrs. and SS energy: 1.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -556.724509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.724509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.819475 (E_RNA)
where:
Base-Base interactions energy: -403.542
where: short stacking energy: -157.262
Base-Backbone interact. energy: -0.390
local terms energy: -153.482972
where:
bonds (distance) C4'-P energy: -25.270
bonds (distance) P-C4' energy: -23.154
flat angles C4'-P-C4' energy: -31.321
flat angles P-C4'-P energy: -24.058
tors. eta vs tors. theta energy: -49.681
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -555.778520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.778520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.008611 (E_RNA)
where:
Base-Base interactions energy: -387.397
where: short stacking energy: -156.016
Base-Backbone interact. energy: -0.000
local terms energy: -168.867890
where:
bonds (distance) C4'-P energy: -32.593
bonds (distance) P-C4' energy: -28.464
flat angles C4'-P-C4' energy: -34.728
flat angles P-C4'-P energy: -23.237
tors. eta vs tors. theta energy: -49.846
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -544.110138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.110138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.600283 (E_RNA)
where:
Base-Base interactions energy: -387.656
where: short stacking energy: -153.833
Base-Backbone interact. energy: -0.538
local terms energy: -157.062384
where:
bonds (distance) C4'-P energy: -23.354
bonds (distance) P-C4' energy: -29.922
flat angles C4'-P-C4' energy: -32.741
flat angles P-C4'-P energy: -21.712
tors. eta vs tors. theta energy: -49.334
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -538.096860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.096860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.396787 (E_RNA)
where:
Base-Base interactions energy: -393.239
where: short stacking energy: -152.107
Base-Backbone interact. energy: -0.003
local terms energy: -145.154353
where:
bonds (distance) C4'-P energy: -24.237
bonds (distance) P-C4' energy: -22.673
flat angles C4'-P-C4' energy: -27.123
flat angles P-C4'-P energy: -22.459
tors. eta vs tors. theta energy: -48.663
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: 3
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -516.316458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.316458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.596810 (E_RNA)
where:
Base-Base interactions energy: -378.194
where: short stacking energy: -147.920
Base-Backbone interact. energy: -0.139
local terms energy: -138.264227
where:
bonds (distance) C4'-P energy: -24.096
bonds (distance) P-C4' energy: -26.330
flat angles C4'-P-C4' energy: -24.184
flat angles P-C4'-P energy: -16.141
tors. eta vs tors. theta energy: -47.514
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: 2
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -508.891409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.891409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.216285 (E_RNA)
where:
Base-Base interactions energy: -377.156
where: short stacking energy: -143.268
Base-Backbone interact. energy: -0.086
local terms energy: -133.340943
where:
bonds (distance) C4'-P energy: -23.236
bonds (distance) P-C4' energy: -24.368
flat angles C4'-P-C4' energy: -25.093
flat angles P-C4'-P energy: -18.139
tors. eta vs tors. theta energy: -42.506
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -513.622723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.622723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.892490 (E_RNA)
where:
Base-Base interactions energy: -373.016
where: short stacking energy: -138.849
Base-Backbone interact. energy: -0.003
local terms energy: -140.988682
where:
bonds (distance) C4'-P energy: -21.885
bonds (distance) P-C4' energy: -23.308
flat angles C4'-P-C4' energy: -28.673
flat angles P-C4'-P energy: -22.100
tors. eta vs tors. theta energy: -45.023
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -484.361005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.361005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.162285 (E_RNA)
where:
Base-Base interactions energy: -354.650
where: short stacking energy: -133.712
Base-Backbone interact. energy: -0.296
local terms energy: -130.215670
where:
bonds (distance) C4'-P energy: -24.599
bonds (distance) P-C4' energy: -20.185
flat angles C4'-P-C4' energy: -29.491
flat angles P-C4'-P energy: -16.065
tors. eta vs tors. theta energy: -39.875
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: 6
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -440.424575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.424575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.899957 (E_RNA)
where:
Base-Base interactions energy: -312.867
where: short stacking energy: -118.816
Base-Backbone interact. energy: 1.753
local terms energy: -130.786021
where:
bonds (distance) C4'-P energy: -21.912
bonds (distance) P-C4' energy: -28.776
flat angles C4'-P-C4' energy: -25.379
flat angles P-C4'-P energy: -21.229
tors. eta vs tors. theta energy: -33.490
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: 10, replica: 10
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -426.260197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.260197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.929470 (E_RNA)
where:
Base-Base interactions energy: -305.075
where: short stacking energy: -104.041
Base-Backbone interact. energy: 2.056
local terms energy: -126.579400
where:
bonds (distance) C4'-P energy: -22.750
bonds (distance) P-C4' energy: -22.317
flat angles C4'-P-C4' energy: -23.917
flat angles P-C4'-P energy: -18.170
tors. eta vs tors. theta energy: -39.426
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.668 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -550.228936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.228936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.420111 (E_RNA)
where:
Base-Base interactions energy: -391.771
where: short stacking energy: -153.665
Base-Backbone interact. energy: -0.010
local terms energy: -158.639173
where:
bonds (distance) C4'-P energy: -31.113
bonds (distance) P-C4' energy: -26.892
flat angles C4'-P-C4' energy: -31.895
flat angles P-C4'-P energy: -19.797
tors. eta vs tors. theta energy: -48.943
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: 123
Temperature: 0.950000
Total energy: -546.249695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.249695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.473560 (E_RNA)
where:
Base-Base interactions energy: -389.453
where: short stacking energy: -152.554
Base-Backbone interact. energy: -0.376
local terms energy: -156.644760
where:
bonds (distance) C4'-P energy: -25.909
bonds (distance) P-C4' energy: -23.592
flat angles C4'-P-C4' energy: -31.675
flat angles P-C4'-P energy: -26.632
tors. eta vs tors. theta energy: -48.836
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: 9
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -547.304837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.304837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.656472 (E_RNA)
where:
Base-Base interactions energy: -385.167
where: short stacking energy: -151.503
Base-Backbone interact. energy: -0.142
local terms energy: -162.347113
where:
bonds (distance) C4'-P energy: -25.792
bonds (distance) P-C4' energy: -34.092
flat angles C4'-P-C4' energy: -34.645
flat angles P-C4'-P energy: -19.847
tors. eta vs tors. theta energy: -47.971
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: 3
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -524.000585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.000585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.342026 (E_RNA)
where:
Base-Base interactions energy: -373.579
where: short stacking energy: -141.484
Base-Backbone interact. energy: -0.062
local terms energy: -151.379815
where:
bonds (distance) C4'-P energy: -25.738
bonds (distance) P-C4' energy: -29.923
flat angles C4'-P-C4' energy: -29.369
flat angles P-C4'-P energy: -22.606
tors. eta vs tors. theta energy: -43.743
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -523.605766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.605766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.812471 (E_RNA)
where:
Base-Base interactions energy: -387.882
where: short stacking energy: -139.078
Base-Backbone interact. energy: -0.539
local terms energy: -135.391524
where:
bonds (distance) C4'-P energy: -16.092
bonds (distance) P-C4' energy: -24.739
flat angles C4'-P-C4' energy: -30.190
flat angles P-C4'-P energy: -19.930
tors. eta vs tors. theta energy: -44.440
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: 1
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -513.600084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.600084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.680159 (E_RNA)
where:
Base-Base interactions energy: -368.796
where: short stacking energy: -142.262
Base-Backbone interact. energy: -0.026
local terms energy: -144.858398
where:
bonds (distance) C4'-P energy: -20.369
bonds (distance) P-C4' energy: -24.906
flat angles C4'-P-C4' energy: -30.903
flat angles P-C4'-P energy: -24.759
tors. eta vs tors. theta energy: -43.920
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: 7, replica: 2
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -494.968898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.968898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.342620 (E_RNA)
where:
Base-Base interactions energy: -366.450
where: short stacking energy: -141.988
Base-Backbone interact. energy: 0.417
local terms energy: -130.566203
where:
bonds (distance) C4'-P energy: -20.750
bonds (distance) P-C4' energy: -27.011
flat angles C4'-P-C4' energy: -24.066
flat angles P-C4'-P energy: -16.374
tors. eta vs tors. theta energy: -42.364
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -462.379661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.379661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.966803 (E_RNA)
where:
Base-Base interactions energy: -343.532
where: short stacking energy: -123.189
Base-Backbone interact. energy: 2.768
local terms energy: -122.202920
where:
bonds (distance) C4'-P energy: -22.866
bonds (distance) P-C4' energy: -24.501
flat angles C4'-P-C4' energy: -26.140
flat angles P-C4'-P energy: -12.899
tors. eta vs tors. theta energy: -35.796
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: 9, replica: 5
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -474.981913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.981913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.742393 (E_RNA)
where:
Base-Base interactions energy: -346.968
where: short stacking energy: -125.168
Base-Backbone interact. energy: -0.337
local terms energy: -128.437070
where:
bonds (distance) C4'-P energy: -22.404
bonds (distance) P-C4' energy: -24.539
flat angles C4'-P-C4' energy: -24.649
flat angles P-C4'-P energy: -16.199
tors. eta vs tors. theta energy: -40.646
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: 10
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -418.351104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.351104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.592966 (E_RNA)
where:
Base-Base interactions energy: -291.586
where: short stacking energy: -113.895
Base-Backbone interact. energy: 4.508
local terms energy: -139.688013
where:
bonds (distance) C4'-P energy: -24.633
bonds (distance) P-C4' energy: -27.929
flat angles C4'-P-C4' energy: -26.746
flat angles P-C4'-P energy: -22.718
tors. eta vs tors. theta energy: -37.663
Dist. restrs. and SS energy: 3.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.173 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -554.589546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.589546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.810579 (E_RNA)
where:
Base-Base interactions energy: -396.201
where: short stacking energy: -155.858
Base-Backbone interact. energy: -0.028
local terms energy: -158.582032
where:
bonds (distance) C4'-P energy: -25.917
bonds (distance) P-C4' energy: -31.074
flat angles C4'-P-C4' energy: -29.547
flat angles P-C4'-P energy: -25.424
tors. eta vs tors. theta energy: -46.619
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: 4
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -548.069559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.069559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.111999 (E_RNA)
where:
Base-Base interactions energy: -389.537
where: short stacking energy: -151.832
Base-Backbone interact. energy: -0.575
local terms energy: -158.000550
where:
bonds (distance) C4'-P energy: -23.457
bonds (distance) P-C4' energy: -24.728
flat angles C4'-P-C4' energy: -32.977
flat angles P-C4'-P energy: -26.074
tors. eta vs tors. theta energy: -50.765
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -547.166722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.166722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.542605 (E_RNA)
where:
Base-Base interactions energy: -387.656
where: short stacking energy: -150.639
Base-Backbone interact. energy: -0.007
local terms energy: -159.879227
where:
bonds (distance) C4'-P energy: -24.768
bonds (distance) P-C4' energy: -29.895
flat angles C4'-P-C4' energy: -30.195
flat angles P-C4'-P energy: -24.399
tors. eta vs tors. theta energy: -50.621
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: 4, replica: 3
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -524.048990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.048990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.584660 (E_RNA)
where:
Base-Base interactions energy: -369.698
where: short stacking energy: -146.884
Base-Backbone interact. energy: -0.008
local terms energy: -154.878565
where:
bonds (distance) C4'-P energy: -24.856
bonds (distance) P-C4' energy: -30.778
flat angles C4'-P-C4' energy: -34.623
flat angles P-C4'-P energy: -19.448
tors. eta vs tors. theta energy: -45.175
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: 5, replica: 8
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -521.977046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.977046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.605662 (E_RNA)
where:
Base-Base interactions energy: -374.759
where: short stacking energy: -152.310
Base-Backbone interact. energy: -0.003
local terms energy: -147.843516
where:
bonds (distance) C4'-P energy: -26.913
bonds (distance) P-C4' energy: -26.609
flat angles C4'-P-C4' energy: -31.864
flat angles P-C4'-P energy: -16.462
tors. eta vs tors. theta energy: -45.996
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: 1
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -492.926626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.926626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.509571 (E_RNA)
where:
Base-Base interactions energy: -355.940
where: short stacking energy: -134.644
Base-Backbone interact. energy: -0.666
local terms energy: -136.903632
where:
bonds (distance) C4'-P energy: -24.691
bonds (distance) P-C4' energy: -22.428
flat angles C4'-P-C4' energy: -28.520
flat angles P-C4'-P energy: -18.063
tors. eta vs tors. theta energy: -43.202
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: 7, replica: 2
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -509.944340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.944340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.291210 (E_RNA)
where:
Base-Base interactions energy: -367.387
where: short stacking energy: -143.533
Base-Backbone interact. energy: -0.240
local terms energy: -142.663581
where:
bonds (distance) C4'-P energy: -20.009
bonds (distance) P-C4' energy: -24.326
flat angles C4'-P-C4' energy: -28.167
flat angles P-C4'-P energy: -25.686
tors. eta vs tors. theta energy: -44.475
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: 8, replica: 6
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -451.807870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.807870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.902599 (E_RNA)
where:
Base-Base interactions energy: -321.209
where: short stacking energy: -112.567
Base-Backbone interact. energy: 0.872
local terms energy: -132.565729
where:
bonds (distance) C4'-P energy: -27.168
bonds (distance) P-C4' energy: -25.923
flat angles C4'-P-C4' energy: -28.027
flat angles P-C4'-P energy: -18.423
tors. eta vs tors. theta energy: -33.025
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -479.787355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.787355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.935553 (E_RNA)
where:
Base-Base interactions energy: -360.669
where: short stacking energy: -133.057
Base-Backbone interact. energy: -0.139
local terms energy: -119.127403
where:
bonds (distance) C4'-P energy: -14.809
bonds (distance) P-C4' energy: -20.397
flat angles C4'-P-C4' energy: -25.173
flat angles P-C4'-P energy: -15.945
tors. eta vs tors. theta energy: -42.804
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: 10, replica: 10
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -429.603947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.603947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.913904 (E_RNA)
where:
Base-Base interactions energy: -326.658
where: short stacking energy: -116.103
Base-Backbone interact. energy: -2.186
local terms energy: -105.653296
where:
bonds (distance) C4'-P energy: -17.492
bonds (distance) P-C4' energy: -20.964
flat angles C4'-P-C4' energy: -24.045
flat angles P-C4'-P energy: -10.985
tors. eta vs tors. theta energy: -32.169
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.583 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -556.406529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.406529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.504601 (E_RNA)
where:
Base-Base interactions energy: -399.207
where: short stacking energy: -149.899
Base-Backbone interact. energy: -0.048
local terms energy: -157.249519
where:
bonds (distance) C4'-P energy: -28.669
bonds (distance) P-C4' energy: -30.299
flat angles C4'-P-C4' energy: -28.814
flat angles P-C4'-P energy: -22.198
tors. eta vs tors. theta energy: -47.269
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: 2, replica: 9
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -541.648514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.648514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.725210 (E_RNA)
where:
Base-Base interactions energy: -386.558
where: short stacking energy: -146.059
Base-Backbone interact. energy: -0.152
local terms energy: -155.015560
where:
bonds (distance) C4'-P energy: -21.509
bonds (distance) P-C4' energy: -30.268
flat angles C4'-P-C4' energy: -30.951
flat angles P-C4'-P energy: -24.264
tors. eta vs tors. theta energy: -48.024
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -538.327836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.327836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.584246 (E_RNA)
where:
Base-Base interactions energy: -386.442
where: short stacking energy: -148.195
Base-Backbone interact. energy: -0.422
local terms energy: -151.720021
where:
bonds (distance) C4'-P energy: -23.899
bonds (distance) P-C4' energy: -23.561
flat angles C4'-P-C4' energy: -33.017
flat angles P-C4'-P energy: -22.700
tors. eta vs tors. theta energy: -48.543
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: 8
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -534.222414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.222414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.469739 (E_RNA)
where:
Base-Base interactions energy: -379.963
where: short stacking energy: -143.815
Base-Backbone interact. energy: -0.022
local terms energy: -154.485532
where:
bonds (distance) C4'-P energy: -22.737
bonds (distance) P-C4' energy: -33.354
flat angles C4'-P-C4' energy: -27.796
flat angles P-C4'-P energy: -24.543
tors. eta vs tors. theta energy: -46.055
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: 5, replica: 3
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -521.302261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.302261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.126747 (E_RNA)
where:
Base-Base interactions energy: -368.142
where: short stacking energy: -147.456
Base-Backbone interact. energy: 0.296
local terms energy: -154.281286
where:
bonds (distance) C4'-P energy: -25.125
bonds (distance) P-C4' energy: -26.080
flat angles C4'-P-C4' energy: -33.850
flat angles P-C4'-P energy: -23.610
tors. eta vs tors. theta energy: -45.617
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -521.424859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.424859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.155801 (E_RNA)
where:
Base-Base interactions energy: -369.639
where: short stacking energy: -152.250
Base-Backbone interact. energy: -0.101
local terms energy: -152.415792
where:
bonds (distance) C4'-P energy: -29.087
bonds (distance) P-C4' energy: -26.881
flat angles C4'-P-C4' energy: -30.479
flat angles P-C4'-P energy: -19.910
tors. eta vs tors. theta energy: -46.058
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -502.381829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.381829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.553513 (E_RNA)
where:
Base-Base interactions energy: -366.643
where: short stacking energy: -139.104
Base-Backbone interact. energy: -0.002
local terms energy: -135.908978
where:
bonds (distance) C4'-P energy: -26.042
bonds (distance) P-C4' energy: -26.867
flat angles C4'-P-C4' energy: -26.857
flat angles P-C4'-P energy: -14.418
tors. eta vs tors. theta energy: -41.725
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: 5
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -489.801815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.801815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.269672 (E_RNA)
where:
Base-Base interactions energy: -354.205
where: short stacking energy: -137.469
Base-Backbone interact. energy: -0.040
local terms energy: -136.024706
where:
bonds (distance) C4'-P energy: -21.995
bonds (distance) P-C4' energy: -19.031
flat angles C4'-P-C4' energy: -29.396
flat angles P-C4'-P energy: -19.354
tors. eta vs tors. theta energy: -46.248
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: 125
Temperature: 1.300000
Total energy: -425.399271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.399271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.833797 (E_RNA)
where:
Base-Base interactions energy: -314.225
where: short stacking energy: -110.163
Base-Backbone interact. energy: 0.522
local terms energy: -116.131180
where:
bonds (distance) C4'-P energy: -24.928
bonds (distance) P-C4' energy: -15.752
flat angles C4'-P-C4' energy: -27.199
flat angles P-C4'-P energy: -14.127
tors. eta vs tors. theta energy: -34.126
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: 10, replica: 10
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -412.197423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.197423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.797397 (E_RNA)
where:
Base-Base interactions energy: -301.498
where: short stacking energy: -105.604
Base-Backbone interact. energy: 5.298
local terms energy: -118.934183
where:
bonds (distance) C4'-P energy: -23.684
bonds (distance) P-C4' energy: -22.359
flat angles C4'-P-C4' energy: -25.257
flat angles P-C4'-P energy: -17.704
tors. eta vs tors. theta energy: -29.930
Dist. restrs. and SS energy: 2.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -552.957030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.957030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.025077 (E_RNA)
where:
Base-Base interactions energy: -388.600
where: short stacking energy: -150.562
Base-Backbone interact. energy: -0.211
local terms energy: -164.214235
where:
bonds (distance) C4'-P energy: -26.337
bonds (distance) P-C4' energy: -33.889
flat angles C4'-P-C4' energy: -33.139
flat angles P-C4'-P energy: -23.171
tors. eta vs tors. theta energy: -47.677
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -553.206054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.206054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.291522 (E_RNA)
where:
Base-Base interactions energy: -399.078
where: short stacking energy: -158.194
Base-Backbone interact. energy: -0.002
local terms energy: -154.212363
where:
bonds (distance) C4'-P energy: -24.810
bonds (distance) P-C4' energy: -28.259
flat angles C4'-P-C4' energy: -32.404
flat angles P-C4'-P energy: -19.613
tors. eta vs tors. theta energy: -49.126
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -544.835442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.835442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.120815 (E_RNA)
where:
Base-Base interactions energy: -380.558
where: short stacking energy: -144.508
Base-Backbone interact. energy: -0.239
local terms energy: -164.324256
where:
bonds (distance) C4'-P energy: -27.585
bonds (distance) P-C4' energy: -31.708
flat angles C4'-P-C4' energy: -34.000
flat angles P-C4'-P energy: -21.968
tors. eta vs tors. theta energy: -49.063
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: 8
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -523.781086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.781086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.848696 (E_RNA)
where:
Base-Base interactions energy: -370.537
where: short stacking energy: -136.344
Base-Backbone interact. energy: -0.004
local terms energy: -153.307721
where:
bonds (distance) C4'-P energy: -22.020
bonds (distance) P-C4' energy: -32.323
flat angles C4'-P-C4' energy: -30.785
flat angles P-C4'-P energy: -23.721
tors. eta vs tors. theta energy: -44.459
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -530.659319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.659319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.107327 (E_RNA)
where:
Base-Base interactions energy: -384.162
where: short stacking energy: -149.216
Base-Backbone interact. energy: -0.121
local terms energy: -146.824388
where:
bonds (distance) C4'-P energy: -22.289
bonds (distance) P-C4' energy: -26.873
flat angles C4'-P-C4' energy: -25.775
flat angles P-C4'-P energy: -24.468
tors. eta vs tors. theta energy: -47.419
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -523.592571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.592571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.851857 (E_RNA)
where:
Base-Base interactions energy: -372.566
where: short stacking energy: -144.657
Base-Backbone interact. energy: -0.010
local terms energy: -151.275895
where:
bonds (distance) C4'-P energy: -28.835
bonds (distance) P-C4' energy: -27.217
flat angles C4'-P-C4' energy: -31.042
flat angles P-C4'-P energy: -18.957
tors. eta vs tors. theta energy: -45.225
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: 5
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -493.983798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.983798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.374291 (E_RNA)
where:
Base-Base interactions energy: -358.379
where: short stacking energy: -136.121
Base-Backbone interact. energy: 1.804
local terms energy: -137.799381
where:
bonds (distance) C4'-P energy: -21.325
bonds (distance) P-C4' energy: -22.353
flat angles C4'-P-C4' energy: -26.513
flat angles P-C4'-P energy: -23.300
tors. eta vs tors. theta energy: -44.308
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: 2
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -498.252245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.252245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.528721 (E_RNA)
where:
Base-Base interactions energy: -361.818
where: short stacking energy: -135.116
Base-Backbone interact. energy: -0.023
local terms energy: -136.909824
where:
bonds (distance) C4'-P energy: -26.002
bonds (distance) P-C4' energy: -25.412
flat angles C4'-P-C4' energy: -26.587
flat angles P-C4'-P energy: -18.789
tors. eta vs tors. theta energy: -40.119
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -442.431024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.431024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.291403 (E_RNA)
where:
Base-Base interactions energy: -327.597
where: short stacking energy: -115.858
Base-Backbone interact. energy: -1.274
local terms energy: -114.420833
where:
bonds (distance) C4'-P energy: -21.740
bonds (distance) P-C4' energy: -19.123
flat angles C4'-P-C4' energy: -27.479
flat angles P-C4'-P energy: -10.565
tors. eta vs tors. theta energy: -35.514
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: 10, replica: 10
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -423.381258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.381258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.896711 (E_RNA)
where:
Base-Base interactions energy: -308.935
where: short stacking energy: -110.497
Base-Backbone interact. energy: 0.529
local terms energy: -119.792773
where:
bonds (distance) C4'-P energy: -23.039
bonds (distance) P-C4' energy: -27.583
flat angles C4'-P-C4' energy: -24.542
flat angles P-C4'-P energy: -13.485
tors. eta vs tors. theta energy: -31.143
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.303 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -563.419799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.419799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.629232 (E_RNA)
where:
Base-Base interactions energy: -397.209
where: short stacking energy: -161.183
Base-Backbone interact. energy: -0.159
local terms energy: -166.261286
where:
bonds (distance) C4'-P energy: -29.332
bonds (distance) P-C4' energy: -25.210
flat angles C4'-P-C4' energy: -34.434
flat angles P-C4'-P energy: -26.851
tors. eta vs tors. theta energy: -50.435
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: 9
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -537.776721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.776721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.070467 (E_RNA)
where:
Base-Base interactions energy: -379.004
where: short stacking energy: -146.819
Base-Backbone interact. energy: -0.017
local terms energy: -159.049468
where:
bonds (distance) C4'-P energy: -25.791
bonds (distance) P-C4' energy: -29.551
flat angles C4'-P-C4' energy: -30.547
flat angles P-C4'-P energy: -27.078
tors. eta vs tors. theta energy: -46.083
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: 4
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -543.266057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.266057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.471311 (E_RNA)
where:
Base-Base interactions energy: -388.670
where: short stacking energy: -147.645
Base-Backbone interact. energy: 0.302
local terms energy: -155.102697
where:
bonds (distance) C4'-P energy: -22.290
bonds (distance) P-C4' energy: -26.496
flat angles C4'-P-C4' energy: -32.016
flat angles P-C4'-P energy: -23.250
tors. eta vs tors. theta energy: -51.051
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -533.540133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.540133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.747440 (E_RNA)
where:
Base-Base interactions energy: -374.147
where: short stacking energy: -142.926
Base-Backbone interact. energy: -0.009
local terms energy: -159.591542
where:
bonds (distance) C4'-P energy: -29.918
bonds (distance) P-C4' energy: -26.942
flat angles C4'-P-C4' energy: -31.586
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -48.510
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -519.793341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.793341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.021093 (E_RNA)
where:
Base-Base interactions energy: -375.702
where: short stacking energy: -141.386
Base-Backbone interact. energy: -0.014
local terms energy: -144.575569
where:
bonds (distance) C4'-P energy: -28.172
bonds (distance) P-C4' energy: -20.687
flat angles C4'-P-C4' energy: -29.908
flat angles P-C4'-P energy: -23.923
tors. eta vs tors. theta energy: -41.886
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -513.277439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.277439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.626104 (E_RNA)
where:
Base-Base interactions energy: -367.663
where: short stacking energy: -147.205
Base-Backbone interact. energy: -0.089
local terms energy: -145.873639
where:
bonds (distance) C4'-P energy: -27.290
bonds (distance) P-C4' energy: -26.119
flat angles C4'-P-C4' energy: -24.664
flat angles P-C4'-P energy: -23.519
tors. eta vs tors. theta energy: -44.282
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: 7, replica: 5
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -497.272929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.272929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.601040 (E_RNA)
where:
Base-Base interactions energy: -366.603
where: short stacking energy: -140.465
Base-Backbone interact. energy: 0.021
local terms energy: -131.018514
where:
bonds (distance) C4'-P energy: -11.093
bonds (distance) P-C4' energy: -24.788
flat angles C4'-P-C4' energy: -27.876
flat angles P-C4'-P energy: -19.411
tors. eta vs tors. theta energy: -47.850
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: 6
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -450.703759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.703759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.565182 (E_RNA)
where:
Base-Base interactions energy: -321.656
where: short stacking energy: -119.303
Base-Backbone interact. energy: 0.075
local terms energy: -129.983587
where:
bonds (distance) C4'-P energy: -18.952
bonds (distance) P-C4' energy: -22.898
flat angles C4'-P-C4' energy: -27.529
flat angles P-C4'-P energy: -24.195
tors. eta vs tors. theta energy: -36.409
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -482.036045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.036045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.277153 (E_RNA)
where:
Base-Base interactions energy: -351.764
where: short stacking energy: -136.602
Base-Backbone interact. energy: -0.064
local terms energy: -133.168574
where:
bonds (distance) C4'-P energy: -23.754
bonds (distance) P-C4' energy: -23.672
flat angles C4'-P-C4' energy: -23.719
flat angles P-C4'-P energy: -20.044
tors. eta vs tors. theta energy: -41.979
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -418.652526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.652526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.229423 (E_RNA)
where:
Base-Base interactions energy: -304.766
where: short stacking energy: -109.525
Base-Backbone interact. energy: -1.801
local terms energy: -116.615638
where:
bonds (distance) C4'-P energy: -20.066
bonds (distance) P-C4' energy: -19.883
flat angles C4'-P-C4' energy: -27.577
flat angles P-C4'-P energy: -18.592
tors. eta vs tors. theta energy: -30.498
Dist. restrs. and SS energy: 3.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -543.930043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.930043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.266691 (E_RNA)
where:
Base-Base interactions energy: -397.753
where: short stacking energy: -153.191
Base-Backbone interact. energy: -0.012
local terms energy: -146.501951
where:
bonds (distance) C4'-P energy: -24.887
bonds (distance) P-C4' energy: -27.409
flat angles C4'-P-C4' energy: -28.065
flat angles P-C4'-P energy: -17.173
tors. eta vs tors. theta energy: -48.967
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: 2, replica: 7
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -554.653006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.653006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.951404 (E_RNA)
where:
Base-Base interactions energy: -392.677
where: short stacking energy: -155.212
Base-Backbone interact. energy: -0.001
local terms energy: -162.273772
where:
bonds (distance) C4'-P energy: -24.453
bonds (distance) P-C4' energy: -30.183
flat angles C4'-P-C4' energy: -34.597
flat angles P-C4'-P energy: -22.476
tors. eta vs tors. theta energy: -50.565
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: 3, replica: 1
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -543.541341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.541341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.664569 (E_RNA)
where:
Base-Base interactions energy: -394.558
where: short stacking energy: -150.355
Base-Backbone interact. energy: -0.477
local terms energy: -148.629684
where:
bonds (distance) C4'-P energy: -18.032
bonds (distance) P-C4' energy: -30.832
flat angles C4'-P-C4' energy: -31.614
flat angles P-C4'-P energy: -22.964
tors. eta vs tors. theta energy: -45.187
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: 4, replica: 4
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -524.359996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.359996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.572130 (E_RNA)
where:
Base-Base interactions energy: -381.359
where: short stacking energy: -145.450
Base-Backbone interact. energy: -0.003
local terms energy: -143.210662
where:
bonds (distance) C4'-P energy: -24.285
bonds (distance) P-C4' energy: -24.680
flat angles C4'-P-C4' energy: -30.312
flat angles P-C4'-P energy: -18.740
tors. eta vs tors. theta energy: -45.194
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: 8
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -530.979394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.979394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.119710 (E_RNA)
where:
Base-Base interactions energy: -373.066
where: short stacking energy: -145.554
Base-Backbone interact. energy: -0.035
local terms energy: -158.018474
where:
bonds (distance) C4'-P energy: -23.796
bonds (distance) P-C4' energy: -31.275
flat angles C4'-P-C4' energy: -32.321
flat angles P-C4'-P energy: -22.606
tors. eta vs tors. theta energy: -48.019
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: 6, replica: 3
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -507.388937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.388937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.020608 (E_RNA)
where:
Base-Base interactions energy: -356.612
where: short stacking energy: -138.948
Base-Backbone interact. energy: -0.001
local terms energy: -151.408288
where:
bonds (distance) C4'-P energy: -30.838
bonds (distance) P-C4' energy: -27.515
flat angles C4'-P-C4' energy: -31.061
flat angles P-C4'-P energy: -17.245
tors. eta vs tors. theta energy: -44.750
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: 7, replica: 5
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -498.081848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.081848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.249492 (E_RNA)
where:
Base-Base interactions energy: -368.542
where: short stacking energy: -143.279
Base-Backbone interact. energy: -0.163
local terms energy: -129.544756
where:
bonds (distance) C4'-P energy: -22.004
bonds (distance) P-C4' energy: -16.219
flat angles C4'-P-C4' energy: -28.617
flat angles P-C4'-P energy: -16.407
tors. eta vs tors. theta energy: -46.298
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: 8, replica: 6
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -457.382545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.382545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.976393 (E_RNA)
where:
Base-Base interactions energy: -342.998
where: short stacking energy: -122.224
Base-Backbone interact. energy: -1.333
local terms energy: -113.645818
where:
bonds (distance) C4'-P energy: -13.641
bonds (distance) P-C4' energy: -11.052
flat angles C4'-P-C4' energy: -31.567
flat angles P-C4'-P energy: -20.147
tors. eta vs tors. theta energy: -37.238
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: 9, replica: 2
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -488.271861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.271861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.492379 (E_RNA)
where:
Base-Base interactions energy: -364.920
where: short stacking energy: -141.257
Base-Backbone interact. energy: -0.017
local terms energy: -123.562101
where:
bonds (distance) C4'-P energy: -15.869
bonds (distance) P-C4' energy: -13.151
flat angles C4'-P-C4' energy: -26.995
flat angles P-C4'-P energy: -23.196
tors. eta vs tors. theta energy: -44.353
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -424.059003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.059003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.332627 (E_RNA)
where:
Base-Base interactions energy: -316.041
where: short stacking energy: -117.741
Base-Backbone interact. energy: 3.110
local terms energy: -113.647951
where:
bonds (distance) C4'-P energy: -19.910
bonds (distance) P-C4' energy: -17.218
flat angles C4'-P-C4' energy: -28.943
flat angles P-C4'-P energy: -20.589
tors. eta vs tors. theta energy: -26.988
Dist. restrs. and SS energy: 2.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -557.629151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.629151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.840163 (E_RNA)
where:
Base-Base interactions energy: -394.672
where: short stacking energy: -156.655
Base-Backbone interact. energy: -0.004
local terms energy: -163.163862
where:
bonds (distance) C4'-P energy: -31.322
bonds (distance) P-C4' energy: -29.521
flat angles C4'-P-C4' energy: -31.263
flat angles P-C4'-P energy: -22.015
tors. eta vs tors. theta energy: -49.043
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: 1
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -540.041247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.041247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.072208 (E_RNA)
where:
Base-Base interactions energy: -390.288
where: short stacking energy: -150.957
Base-Backbone interact. energy: -0.005
local terms energy: -149.779135
where:
bonds (distance) C4'-P energy: -23.412
bonds (distance) P-C4' energy: -24.257
flat angles C4'-P-C4' energy: -31.843
flat angles P-C4'-P energy: -22.238
tors. eta vs tors. theta energy: -48.029
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -532.438273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.438273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.060459 (E_RNA)
where:
Base-Base interactions energy: -377.679
where: short stacking energy: -144.144
Base-Backbone interact. energy: -0.001
local terms energy: -155.380128
where:
bonds (distance) C4'-P energy: -27.264
bonds (distance) P-C4' energy: -32.048
flat angles C4'-P-C4' energy: -28.156
flat angles P-C4'-P energy: -20.411
tors. eta vs tors. theta energy: -47.501
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: 4, replica: 8
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -523.289562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.289562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.726137 (E_RNA)
where:
Base-Base interactions energy: -370.502
where: short stacking energy: -136.506
Base-Backbone interact. energy: -0.000
local terms energy: -153.283586
where:
bonds (distance) C4'-P energy: -26.756
bonds (distance) P-C4' energy: -23.208
flat angles C4'-P-C4' energy: -33.616
flat angles P-C4'-P energy: -25.545
tors. eta vs tors. theta energy: -44.158
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -539.656426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.656426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.960978 (E_RNA)
where:
Base-Base interactions energy: -381.872
where: short stacking energy: -147.647
Base-Backbone interact. energy: -0.001
local terms energy: -160.344224
where:
bonds (distance) C4'-P energy: -27.217
bonds (distance) P-C4' energy: -30.656
flat angles C4'-P-C4' energy: -32.455
flat angles P-C4'-P energy: -22.526
tors. eta vs tors. theta energy: -47.490
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.256 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -505.054595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.054595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.633973 (E_RNA)
where:
Base-Base interactions energy: -366.636
where: short stacking energy: -141.269
Base-Backbone interact. energy: -0.005
local terms energy: -138.993071
where:
bonds (distance) C4'-P energy: -22.567
bonds (distance) P-C4' energy: -23.438
flat angles C4'-P-C4' energy: -29.625
flat angles P-C4'-P energy: -16.947
tors. eta vs tors. theta energy: -46.415
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: 7, replica: 3
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -511.815849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.815849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.119708 (E_RNA)
where:
Base-Base interactions energy: -373.254
where: short stacking energy: -145.475
Base-Backbone interact. energy: -0.001
local terms energy: -139.054391
where:
bonds (distance) C4'-P energy: -21.726
bonds (distance) P-C4' energy: -27.063
flat angles C4'-P-C4' energy: -24.613
flat angles P-C4'-P energy: -22.761
tors. eta vs tors. theta energy: -42.891
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -492.223251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.223251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.880090 (E_RNA)
where:
Base-Base interactions energy: -354.969
where: short stacking energy: -131.659
Base-Backbone interact. energy: -0.177
local terms energy: -137.734051
where:
bonds (distance) C4'-P energy: -15.137
bonds (distance) P-C4' energy: -27.528
flat angles C4'-P-C4' energy: -32.144
flat angles P-C4'-P energy: -22.125
tors. eta vs tors. theta energy: -40.801
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: 9, replica: 6
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -444.747490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.747490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.801003 (E_RNA)
where:
Base-Base interactions energy: -317.725
where: short stacking energy: -105.247
Base-Backbone interact. energy: -0.567
local terms energy: -127.509376
where:
bonds (distance) C4'-P energy: -20.953
bonds (distance) P-C4' energy: -27.300
flat angles C4'-P-C4' energy: -26.953
flat angles P-C4'-P energy: -18.641
tors. eta vs tors. theta energy: -33.662
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: 10, replica: 10
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -428.152598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.152598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.336913 (E_RNA)
where:
Base-Base interactions energy: -311.050
where: short stacking energy: -106.998
Base-Backbone interact. energy: -1.594
local terms energy: -118.351616
where:
bonds (distance) C4'-P energy: -23.095
bonds (distance) P-C4' energy: -22.008
flat angles C4'-P-C4' energy: -24.223
flat angles P-C4'-P energy: -12.011
tors. eta vs tors. theta energy: -37.015
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -557.787890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.787890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.920493 (E_RNA)
where:
Base-Base interactions energy: -392.223
where: short stacking energy: -155.934
Base-Backbone interact. energy: -0.048
local terms energy: -165.649418
where:
bonds (distance) C4'-P energy: -23.734
bonds (distance) P-C4' energy: -30.739
flat angles C4'-P-C4' energy: -32.093
flat angles P-C4'-P energy: -27.669
tors. eta vs tors. theta energy: -51.415
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: 9
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -554.198791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.198791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.503462 (E_RNA)
where:
Base-Base interactions energy: -390.113
where: short stacking energy: -150.715
Base-Backbone interact. energy: -0.004
local terms energy: -164.386393
where:
bonds (distance) C4'-P energy: -27.613
bonds (distance) P-C4' energy: -34.539
flat angles C4'-P-C4' energy: -29.874
flat angles P-C4'-P energy: -22.376
tors. eta vs tors. theta energy: -49.985
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -546.224302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.224302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.412147 (E_RNA)
where:
Base-Base interactions energy: -387.011
where: short stacking energy: -147.890
Base-Backbone interact. energy: -0.001
local terms energy: -159.400390
where:
bonds (distance) C4'-P energy: -22.757
bonds (distance) P-C4' energy: -29.361
flat angles C4'-P-C4' energy: -33.226
flat angles P-C4'-P energy: -26.196
tors. eta vs tors. theta energy: -47.862
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: 8
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -521.185146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.185146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.411555 (E_RNA)
where:
Base-Base interactions energy: -369.989
where: short stacking energy: -144.774
Base-Backbone interact. energy: -0.213
local terms energy: -151.210324
where:
bonds (distance) C4'-P energy: -29.447
bonds (distance) P-C4' energy: -28.454
flat angles C4'-P-C4' energy: -24.717
flat angles P-C4'-P energy: -24.588
tors. eta vs tors. theta energy: -44.005
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: 5
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -510.402060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.402060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.637342 (E_RNA)
where:
Base-Base interactions energy: -366.474
where: short stacking energy: -139.205
Base-Backbone interact. energy: -0.338
local terms energy: -143.825141
where:
bonds (distance) C4'-P energy: -22.439
bonds (distance) P-C4' energy: -23.004
flat angles C4'-P-C4' energy: -25.350
flat angles P-C4'-P energy: -23.957
tors. eta vs tors. theta energy: -49.075
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: 6, replica: 4
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -505.678142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.678142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.903906 (E_RNA)
where:
Base-Base interactions energy: -362.852
where: short stacking energy: -142.217
Base-Backbone interact. energy: -0.581
local terms energy: -144.069795
where:
bonds (distance) C4'-P energy: -23.667
bonds (distance) P-C4' energy: -31.870
flat angles C4'-P-C4' energy: -27.395
flat angles P-C4'-P energy: -17.854
tors. eta vs tors. theta energy: -43.285
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -504.639646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.639646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.229115 (E_RNA)
where:
Base-Base interactions energy: -360.505
where: short stacking energy: -139.834
Base-Backbone interact. energy: -0.024
local terms energy: -144.700791
where:
bonds (distance) C4'-P energy: -21.528
bonds (distance) P-C4' energy: -31.561
flat angles C4'-P-C4' energy: -28.768
flat angles P-C4'-P energy: -18.278
tors. eta vs tors. theta energy: -44.566
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: 8, replica: 2
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -494.588044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.588044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.036956 (E_RNA)
where:
Base-Base interactions energy: -349.824
where: short stacking energy: -131.495
Base-Backbone interact. energy: -0.300
local terms energy: -144.974447
where:
bonds (distance) C4'-P energy: -19.184
bonds (distance) P-C4' energy: -28.105
flat angles C4'-P-C4' energy: -29.562
flat angles P-C4'-P energy: -22.280
tors. eta vs tors. theta energy: -45.842
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -426.768128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.768128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.269559 (E_RNA)
where:
Base-Base interactions energy: -318.047
where: short stacking energy: -116.829
Base-Backbone interact. energy: 0.454
local terms energy: -117.170824
where:
bonds (distance) C4'-P energy: -20.341
bonds (distance) P-C4' energy: -20.987
flat angles C4'-P-C4' energy: -24.890
flat angles P-C4'-P energy: -18.739
tors. eta vs tors. theta energy: -32.212
Dist. restrs. and SS energy: 5.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.495 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -445.238395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.238395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.517933 (E_RNA)
where:
Base-Base interactions energy: -317.040
where: short stacking energy: -109.233
Base-Backbone interact. energy: 0.684
local terms energy: -129.162113
where:
bonds (distance) C4'-P energy: -20.375
bonds (distance) P-C4' energy: -23.596
flat angles C4'-P-C4' energy: -32.501
flat angles P-C4'-P energy: -22.010
tors. eta vs tors. theta energy: -30.681
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: 1, replica: 1
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -558.153891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.153891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.208994 (E_RNA)
where:
Base-Base interactions energy: -398.543
where: short stacking energy: -154.022
Base-Backbone interact. energy: -0.013
local terms energy: -159.653150
where:
bonds (distance) C4'-P energy: -29.311
bonds (distance) P-C4' energy: -27.588
flat angles C4'-P-C4' energy: -29.823
flat angles P-C4'-P energy: -23.526
tors. eta vs tors. theta energy: -49.405
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -546.423532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.423532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.950978 (E_RNA)
where:
Base-Base interactions energy: -388.217
where: short stacking energy: -157.861
Base-Backbone interact. energy: -0.039
local terms energy: -158.694648
where:
bonds (distance) C4'-P energy: -25.685
bonds (distance) P-C4' energy: -25.076
flat angles C4'-P-C4' energy: -34.188
flat angles P-C4'-P energy: -25.675
tors. eta vs tors. theta energy: -48.071
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -541.929525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.929525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.065626 (E_RNA)
where:
Base-Base interactions energy: -388.134
where: short stacking energy: -155.427
Base-Backbone interact. energy: -0.000
local terms energy: -153.931645
where:
bonds (distance) C4'-P energy: -21.299
bonds (distance) P-C4' energy: -27.325
flat angles C4'-P-C4' energy: -33.032
flat angles P-C4'-P energy: -20.491
tors. eta vs tors. theta energy: -51.785
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: 4, replica: 8
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -533.564523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.564523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.780617 (E_RNA)
where:
Base-Base interactions energy: -381.631
where: short stacking energy: -146.755
Base-Backbone interact. energy: -0.164
local terms energy: -151.985418
where:
bonds (distance) C4'-P energy: -26.523
bonds (distance) P-C4' energy: -24.910
flat angles C4'-P-C4' energy: -30.758
flat angles P-C4'-P energy: -22.493
tors. eta vs tors. theta energy: -47.301
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -529.094752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.094752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.715021 (E_RNA)
where:
Base-Base interactions energy: -369.380
where: short stacking energy: -142.154
Base-Backbone interact. energy: -0.280
local terms energy: -161.027570
where:
bonds (distance) C4'-P energy: -26.796
bonds (distance) P-C4' energy: -28.484
flat angles C4'-P-C4' energy: -33.978
flat angles P-C4'-P energy: -23.035
tors. eta vs tors. theta energy: -48.734
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -518.710980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.710980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.945240 (E_RNA)
where:
Base-Base interactions energy: -370.674
where: short stacking energy: -138.130
Base-Backbone interact. energy: -0.067
local terms energy: -148.204110
where:
bonds (distance) C4'-P energy: -29.612
bonds (distance) P-C4' energy: -24.055
flat angles C4'-P-C4' energy: -32.419
flat angles P-C4'-P energy: -14.879
tors. eta vs tors. theta energy: -47.239
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -515.478539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.478539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.712793 (E_RNA)
where:
Base-Base interactions energy: -367.932
where: short stacking energy: -134.100
Base-Backbone interact. energy: -0.001
local terms energy: -148.106501
where:
bonds (distance) C4'-P energy: -22.607
bonds (distance) P-C4' energy: -29.424
flat angles C4'-P-C4' energy: -31.893
flat angles P-C4'-P energy: -18.818
tors. eta vs tors. theta energy: -45.364
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -500.899100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.899100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.263089 (E_RNA)
where:
Base-Base interactions energy: -361.012
where: short stacking energy: -136.449
Base-Backbone interact. energy: -0.082
local terms energy: -140.169372
where:
bonds (distance) C4'-P energy: -20.846
bonds (distance) P-C4' energy: -28.328
flat angles C4'-P-C4' energy: -23.476
flat angles P-C4'-P energy: -20.190
tors. eta vs tors. theta energy: -47.329
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -405.022672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.022672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.415201 (E_RNA)
where:
Base-Base interactions energy: -298.375
where: short stacking energy: -114.747
Base-Backbone interact. energy: -0.686
local terms energy: -114.353615
where:
bonds (distance) C4'-P energy: -12.773
bonds (distance) P-C4' energy: -27.919
flat angles C4'-P-C4' energy: -26.775
flat angles P-C4'-P energy: -15.395
tors. eta vs tors. theta energy: -31.491
Dist. restrs. and SS energy: 8.393 (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: 6
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -418.452721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.452721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.459304 (E_RNA)
where:
Base-Base interactions energy: -298.606
where: short stacking energy: -107.985
Base-Backbone interact. energy: 0.427
local terms energy: -121.416662
where:
bonds (distance) C4'-P energy: -16.721
bonds (distance) P-C4' energy: -27.294
flat angles C4'-P-C4' energy: -26.115
flat angles P-C4'-P energy: -20.605
tors. eta vs tors. theta energy: -30.682
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -554.468084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.468084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.532033 (E_RNA)
where:
Base-Base interactions energy: -386.778
where: short stacking energy: -150.283
Base-Backbone interact. energy: -0.239
local terms energy: -167.515773
where:
bonds (distance) C4'-P energy: -32.011
bonds (distance) P-C4' energy: -29.709
flat angles C4'-P-C4' energy: -33.016
flat angles P-C4'-P energy: -20.766
tors. eta vs tors. theta energy: -52.014
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -545.386149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.386149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.552031 (E_RNA)
where:
Base-Base interactions energy: -387.934
where: short stacking energy: -151.968
Base-Backbone interact. energy: -0.005
local terms energy: -157.613461
where:
bonds (distance) C4'-P energy: -27.508
bonds (distance) P-C4' energy: -30.068
flat angles C4'-P-C4' energy: -32.634
flat angles P-C4'-P energy: -20.725
tors. eta vs tors. theta energy: -46.678
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: 7
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -543.369570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.369570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.484234 (E_RNA)
where:
Base-Base interactions energy: -382.193
where: short stacking energy: -147.808
Base-Backbone interact. energy: -0.642
local terms energy: -160.713684
where:
bonds (distance) C4'-P energy: -30.674
bonds (distance) P-C4' energy: -29.172
flat angles C4'-P-C4' energy: -31.229
flat angles P-C4'-P energy: -23.002
tors. eta vs tors. theta energy: -46.638
Dist. restrs. and SS energy: 0.115 (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: 8
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -521.375494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.375494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.618012 (E_RNA)
where:
Base-Base interactions energy: -377.170
where: short stacking energy: -151.203
Base-Backbone interact. energy: -0.255
local terms energy: -144.192866
where:
bonds (distance) C4'-P energy: -22.004
bonds (distance) P-C4' energy: -30.400
flat angles C4'-P-C4' energy: -26.862
flat angles P-C4'-P energy: -19.434
tors. eta vs tors. theta energy: -45.493
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: 5, replica: 3
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -526.698688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.698688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.790206 (E_RNA)
where:
Base-Base interactions energy: -383.630
where: short stacking energy: -142.682
Base-Backbone interact. energy: 0.004
local terms energy: -143.163527
where:
bonds (distance) C4'-P energy: -21.710
bonds (distance) P-C4' energy: -23.791
flat angles C4'-P-C4' energy: -30.372
flat angles P-C4'-P energy: -20.801
tors. eta vs tors. theta energy: -46.489
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: 5
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -523.053226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.053226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.332582 (E_RNA)
where:
Base-Base interactions energy: -370.769
where: short stacking energy: -141.772
Base-Backbone interact. energy: -0.024
local terms energy: -152.825468
where:
bonds (distance) C4'-P energy: -29.145
bonds (distance) P-C4' energy: -22.339
flat angles C4'-P-C4' energy: -30.573
flat angles P-C4'-P energy: -26.433
tors. eta vs tors. theta energy: -44.335
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -503.260146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.260146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.593523 (E_RNA)
where:
Base-Base interactions energy: -353.147
where: short stacking energy: -132.991
Base-Backbone interact. energy: -0.028
local terms energy: -150.419317
where:
bonds (distance) C4'-P energy: -22.488
bonds (distance) P-C4' energy: -26.317
flat angles C4'-P-C4' energy: -31.414
flat angles P-C4'-P energy: -21.616
tors. eta vs tors. theta energy: -48.584
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: 8, replica: 4
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -491.394222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.394222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.807530 (E_RNA)
where:
Base-Base interactions energy: -357.009
where: short stacking energy: -133.819
Base-Backbone interact. energy: -0.197
local terms energy: -135.423445
where:
bonds (distance) C4'-P energy: -21.813
bonds (distance) P-C4' energy: -22.835
flat angles C4'-P-C4' energy: -31.325
flat angles P-C4'-P energy: -13.276
tors. eta vs tors. theta energy: -46.174
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -420.457518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.457518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.591398 (E_RNA)
where:
Base-Base interactions energy: -307.049
where: short stacking energy: -108.381
Base-Backbone interact. energy: -0.007
local terms energy: -115.535338
where:
bonds (distance) C4'-P energy: -17.585
bonds (distance) P-C4' energy: -24.038
flat angles C4'-P-C4' energy: -23.812
flat angles P-C4'-P energy: -19.417
tors. eta vs tors. theta energy: -30.683
Dist. restrs. and SS energy: 2.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -387.351857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.351857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.943698 (E_RNA)
where:
Base-Base interactions energy: -275.645
where: short stacking energy: -104.088
Base-Backbone interact. energy: 0.487
local terms energy: -115.786133
where:
bonds (distance) C4'-P energy: -24.045
bonds (distance) P-C4' energy: -26.520
flat angles C4'-P-C4' energy: -19.207
flat angles P-C4'-P energy: -18.069
tors. eta vs tors. theta energy: -27.946
Dist. restrs. and SS energy: 3.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -559.872230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.872230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.914560 (E_RNA)
where:
Base-Base interactions energy: -395.332
where: short stacking energy: -153.068
Base-Backbone interact. energy: -0.001
local terms energy: -164.581520
where:
bonds (distance) C4'-P energy: -30.416
bonds (distance) P-C4' energy: -28.981
flat angles C4'-P-C4' energy: -34.276
flat angles P-C4'-P energy: -24.663
tors. eta vs tors. theta energy: -46.245
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -554.876113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.876113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.891272 (E_RNA)
where:
Base-Base interactions energy: -385.956
where: short stacking energy: -149.292
Base-Backbone interact. energy: -0.001
local terms energy: -168.989198
where:
bonds (distance) C4'-P energy: -30.077
bonds (distance) P-C4' energy: -30.062
flat angles C4'-P-C4' energy: -32.889
flat angles P-C4'-P energy: -27.994
tors. eta vs tors. theta energy: -47.966
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -524.020348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.020348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.266873 (E_RNA)
where:
Base-Base interactions energy: -377.613
where: short stacking energy: -144.310
Base-Backbone interact. energy: -0.579
local terms energy: -146.074882
where:
bonds (distance) C4'-P energy: -23.361
bonds (distance) P-C4' energy: -19.124
flat angles C4'-P-C4' energy: -32.245
flat angles P-C4'-P energy: -21.041
tors. eta vs tors. theta energy: -50.303
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: 4, replica: 8
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -524.780933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.780933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.959351 (E_RNA)
where:
Base-Base interactions energy: -385.480
where: short stacking energy: -144.040
Base-Backbone interact. energy: -0.019
local terms energy: -139.460670
where:
bonds (distance) C4'-P energy: -19.338
bonds (distance) P-C4' energy: -22.808
flat angles C4'-P-C4' energy: -31.127
flat angles P-C4'-P energy: -20.318
tors. eta vs tors. theta energy: -45.869
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: 5, replica: 3
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -521.784101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.784101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.124112 (E_RNA)
where:
Base-Base interactions energy: -373.456
where: short stacking energy: -140.452
Base-Backbone interact. energy: -0.002
local terms energy: -148.665515
where:
bonds (distance) C4'-P energy: -29.394
bonds (distance) P-C4' energy: -17.151
flat angles C4'-P-C4' energy: -32.676
flat angles P-C4'-P energy: -24.088
tors. eta vs tors. theta energy: -45.356
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: 6, replica: 2
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -516.745530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.745530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.947775 (E_RNA)
where:
Base-Base interactions energy: -371.867
where: short stacking energy: -139.596
Base-Backbone interact. energy: -0.007
local terms energy: -145.609733
where:
bonds (distance) C4'-P energy: -20.599
bonds (distance) P-C4' energy: -26.412
flat angles C4'-P-C4' energy: -30.738
flat angles P-C4'-P energy: -23.955
tors. eta vs tors. theta energy: -43.906
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -504.984808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.984808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.882630 (E_RNA)
where:
Base-Base interactions energy: -366.477
where: short stacking energy: -141.610
Base-Backbone interact. energy: -0.038
local terms energy: -139.743797
where:
bonds (distance) C4'-P energy: -18.333
bonds (distance) P-C4' energy: -27.377
flat angles C4'-P-C4' energy: -29.676
flat angles P-C4'-P energy: -18.818
tors. eta vs tors. theta energy: -45.539
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -501.858374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.858374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.379890 (E_RNA)
where:
Base-Base interactions energy: -361.386
where: short stacking energy: -137.923
Base-Backbone interact. energy: -1.364
local terms energy: -139.636584
where:
bonds (distance) C4'-P energy: -27.577
bonds (distance) P-C4' energy: -19.202
flat angles C4'-P-C4' energy: -26.307
flat angles P-C4'-P energy: -21.580
tors. eta vs tors. theta energy: -44.970
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -430.692232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.692232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.559793 (E_RNA)
where:
Base-Base interactions energy: -308.904
where: short stacking energy: -110.904
Base-Backbone interact. energy: -0.636
local terms energy: -122.020220
where:
bonds (distance) C4'-P energy: -16.173
bonds (distance) P-C4' energy: -29.157
flat angles C4'-P-C4' energy: -27.639
flat angles P-C4'-P energy: -13.142
tors. eta vs tors. theta energy: -35.910
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: 10, replica: 10
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -420.357912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.357912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.230500 (E_RNA)
where:
Base-Base interactions energy: -314.294
where: short stacking energy: -113.817
Base-Backbone interact. energy: -0.305
local terms energy: -107.631692
where:
bonds (distance) C4'-P energy: -19.536
bonds (distance) P-C4' energy: -17.217
flat angles C4'-P-C4' energy: -24.086
flat angles P-C4'-P energy: -17.350
tors. eta vs tors. theta energy: -29.442
Dist. restrs. and SS energy: 1.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -555.533994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.533994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.710445 (E_RNA)
where:
Base-Base interactions energy: -390.512
where: short stacking energy: -154.637
Base-Backbone interact. energy: -0.159
local terms energy: -165.369661
where:
bonds (distance) C4'-P energy: -32.303
bonds (distance) P-C4' energy: -32.003
flat angles C4'-P-C4' energy: -32.779
flat angles P-C4'-P energy: -19.689
tors. eta vs tors. theta energy: -48.596
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -544.617686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.617686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.784843 (E_RNA)
where:
Base-Base interactions energy: -386.815
where: short stacking energy: -148.110
Base-Backbone interact. energy: -0.588
local terms energy: -157.769452
where:
bonds (distance) C4'-P energy: -25.842
bonds (distance) P-C4' energy: -26.999
flat angles C4'-P-C4' energy: -32.168
flat angles P-C4'-P energy: -23.807
tors. eta vs tors. theta energy: -48.953
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -531.492668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.492668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.674417 (E_RNA)
where:
Base-Base interactions energy: -379.597
where: short stacking energy: -141.461
Base-Backbone interact. energy: -0.118
local terms energy: -151.959542
where:
bonds (distance) C4'-P energy: -25.101
bonds (distance) P-C4' energy: -28.609
flat angles C4'-P-C4' energy: -33.683
flat angles P-C4'-P energy: -17.189
tors. eta vs tors. theta energy: -47.377
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: 4, replica: 9
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -529.785940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.785940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.984984 (E_RNA)
where:
Base-Base interactions energy: -380.451
where: short stacking energy: -150.414
Base-Backbone interact. energy: -0.004
local terms energy: -149.529678
where:
bonds (distance) C4'-P energy: -26.341
bonds (distance) P-C4' energy: -29.371
flat angles C4'-P-C4' energy: -28.526
flat angles P-C4'-P energy: -19.271
tors. eta vs tors. theta energy: -46.021
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -522.253861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.253861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.835186 (E_RNA)
where:
Base-Base interactions energy: -369.741
where: short stacking energy: -142.384
Base-Backbone interact. energy: -0.005
local terms energy: -153.761433
where:
bonds (distance) C4'-P energy: -24.174
bonds (distance) P-C4' energy: -28.465
flat angles C4'-P-C4' energy: -28.949
flat angles P-C4'-P energy: -25.688
tors. eta vs tors. theta energy: -46.485
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -519.969404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.969404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.337234 (E_RNA)
where:
Base-Base interactions energy: -363.975
where: short stacking energy: -138.336
Base-Backbone interact. energy: -0.002
local terms energy: -156.360955
where:
bonds (distance) C4'-P energy: -28.251
bonds (distance) P-C4' energy: -27.972
flat angles C4'-P-C4' energy: -28.826
flat angles P-C4'-P energy: -24.360
tors. eta vs tors. theta energy: -46.952
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: 4
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -511.364266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.364266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.825052 (E_RNA)
where:
Base-Base interactions energy: -371.366
where: short stacking energy: -145.790
Base-Backbone interact. energy: -0.042
local terms energy: -140.988429
where:
bonds (distance) C4'-P energy: -21.734
bonds (distance) P-C4' energy: -26.802
flat angles C4'-P-C4' energy: -26.979
flat angles P-C4'-P energy: -16.266
tors. eta vs tors. theta energy: -49.207
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -493.111559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.111559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.546253 (E_RNA)
where:
Base-Base interactions energy: -360.290
where: short stacking energy: -134.086
Base-Backbone interact. energy: -0.045
local terms energy: -133.211680
where:
bonds (distance) C4'-P energy: -23.399
bonds (distance) P-C4' energy: -24.366
flat angles C4'-P-C4' energy: -26.210
flat angles P-C4'-P energy: -15.077
tors. eta vs tors. theta energy: -44.160
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: 10
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -473.610327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.610327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.118842 (E_RNA)
where:
Base-Base interactions energy: -340.579
where: short stacking energy: -119.450
Base-Backbone interact. energy: -0.532
local terms energy: -133.007619
where:
bonds (distance) C4'-P energy: -24.074
bonds (distance) P-C4' energy: -28.857
flat angles C4'-P-C4' energy: -25.142
flat angles P-C4'-P energy: -19.197
tors. eta vs tors. theta energy: -35.737
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: 10, replica: 6
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -429.547086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.547086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.174792 (E_RNA)
where:
Base-Base interactions energy: -318.227
where: short stacking energy: -104.636
Base-Backbone interact. energy: -0.192
local terms energy: -111.756157
where:
bonds (distance) C4'-P energy: -13.592
bonds (distance) P-C4' energy: -24.650
flat angles C4'-P-C4' energy: -24.470
flat angles P-C4'-P energy: -17.759
tors. eta vs tors. theta energy: -31.285
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: 1
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -557.795232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.795232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.840720 (E_RNA)
where:
Base-Base interactions energy: -398.218
where: short stacking energy: -155.086
Base-Backbone interact. energy: -0.000
local terms energy: -159.622527
where:
bonds (distance) C4'-P energy: -30.383
bonds (distance) P-C4' energy: -30.227
flat angles C4'-P-C4' energy: -28.983
flat angles P-C4'-P energy: -22.050
tors. eta vs tors. theta energy: -47.979
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: 2, replica: 7
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -555.011564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.011564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.215207 (E_RNA)
where:
Base-Base interactions energy: -399.690
where: short stacking energy: -156.977
Base-Backbone interact. energy: 0.319
local terms energy: -155.844107
where:
bonds (distance) C4'-P energy: -20.026
bonds (distance) P-C4' energy: -24.528
flat angles C4'-P-C4' energy: -35.727
flat angles P-C4'-P energy: -27.679
tors. eta vs tors. theta energy: -47.885
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: 8
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -531.824301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.824301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.209264 (E_RNA)
where:
Base-Base interactions energy: -371.402
where: short stacking energy: -144.443
Base-Backbone interact. energy: -0.002
local terms energy: -160.805335
where:
bonds (distance) C4'-P energy: -23.780
bonds (distance) P-C4' energy: -28.381
flat angles C4'-P-C4' energy: -33.114
flat angles P-C4'-P energy: -26.482
tors. eta vs tors. theta energy: -49.048
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: 4, replica: 2
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -532.932517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.932517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.215743 (E_RNA)
where:
Base-Base interactions energy: -385.596
where: short stacking energy: -144.367
Base-Backbone interact. energy: -0.001
local terms energy: -147.618949
where:
bonds (distance) C4'-P energy: -19.643
bonds (distance) P-C4' energy: -26.941
flat angles C4'-P-C4' energy: -29.687
flat angles P-C4'-P energy: -25.163
tors. eta vs tors. theta energy: -46.184
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: 9
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -513.107136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.107136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.197918 (E_RNA)
where:
Base-Base interactions energy: -372.413
where: short stacking energy: -144.289
Base-Backbone interact. energy: -0.686
local terms energy: -140.099162
where:
bonds (distance) C4'-P energy: -25.113
bonds (distance) P-C4' energy: -28.183
flat angles C4'-P-C4' energy: -28.436
flat angles P-C4'-P energy: -18.111
tors. eta vs tors. theta energy: -40.257
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -500.905103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.905103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.063043 (E_RNA)
where:
Base-Base interactions energy: -361.168
where: short stacking energy: -131.040
Base-Backbone interact. energy: -0.545
local terms energy: -139.532508
where:
bonds (distance) C4'-P energy: -21.885
bonds (distance) P-C4' energy: -28.369
flat angles C4'-P-C4' energy: -25.090
flat angles P-C4'-P energy: -19.941
tors. eta vs tors. theta energy: -44.247
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -515.864799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.864799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.616997 (E_RNA)
where:
Base-Base interactions energy: -377.170
where: short stacking energy: -148.637
Base-Backbone interact. energy: -0.000
local terms energy: -139.446530
where:
bonds (distance) C4'-P energy: -23.905
bonds (distance) P-C4' energy: -22.955
flat angles C4'-P-C4' energy: -27.168
flat angles P-C4'-P energy: -19.698
tors. eta vs tors. theta energy: -45.720
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -501.969228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.969228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.729098 (E_RNA)
where:
Base-Base interactions energy: -358.072
where: short stacking energy: -137.240
Base-Backbone interact. energy: -0.092
local terms energy: -144.922582
where:
bonds (distance) C4'-P energy: -22.178
bonds (distance) P-C4' energy: -31.201
flat angles C4'-P-C4' energy: -27.718
flat angles P-C4'-P energy: -21.456
tors. eta vs tors. theta energy: -42.369
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -453.651190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.651190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.277784 (E_RNA)
where:
Base-Base interactions energy: -334.274
where: short stacking energy: -122.824
Base-Backbone interact. energy: 1.749
local terms energy: -121.752892
where:
bonds (distance) C4'-P energy: -18.631
bonds (distance) P-C4' energy: -19.755
flat angles C4'-P-C4' energy: -32.132
flat angles P-C4'-P energy: -16.635
tors. eta vs tors. theta energy: -34.600
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: 6
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -393.198821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.198821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.899211 (E_RNA)
where:
Base-Base interactions energy: -283.099
where: short stacking energy: -99.595
Base-Backbone interact. energy: -0.582
local terms energy: -113.217997
where:
bonds (distance) C4'-P energy: -21.729
bonds (distance) P-C4' energy: -24.827
flat angles C4'-P-C4' energy: -25.706
flat angles P-C4'-P energy: -13.608
tors. eta vs tors. theta energy: -27.348
Dist. restrs. and SS energy: 3.700 (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: 7
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -556.058660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.058660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.258213 (E_RNA)
where:
Base-Base interactions energy: -391.672
where: short stacking energy: -155.092
Base-Backbone interact. energy: -0.003
local terms energy: -164.583103
where:
bonds (distance) C4'-P energy: -30.616
bonds (distance) P-C4' energy: -30.533
flat angles C4'-P-C4' energy: -31.452
flat angles P-C4'-P energy: -25.946
tors. eta vs tors. theta energy: -46.036
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: 1
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -551.524960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.524960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.594491 (E_RNA)
where:
Base-Base interactions energy: -393.059
where: short stacking energy: -151.848
Base-Backbone interact. energy: -0.011
local terms energy: -158.615568
where:
bonds (distance) C4'-P energy: -25.672
bonds (distance) P-C4' energy: -29.190
flat angles C4'-P-C4' energy: -31.909
flat angles P-C4'-P energy: -22.583
tors. eta vs tors. theta energy: -49.263
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -529.265709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.265709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.360482 (E_RNA)
where:
Base-Base interactions energy: -372.917
where: short stacking energy: -134.986
Base-Backbone interact. energy: -0.094
local terms energy: -156.349965
where:
bonds (distance) C4'-P energy: -28.043
bonds (distance) P-C4' energy: -28.475
flat angles C4'-P-C4' energy: -33.319
flat angles P-C4'-P energy: -22.654
tors. eta vs tors. theta energy: -43.860
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: 4, replica: 8
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -526.481012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.481012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.793808 (E_RNA)
where:
Base-Base interactions energy: -385.217
where: short stacking energy: -149.565
Base-Backbone interact. energy: -0.007
local terms energy: -141.569170
where:
bonds (distance) C4'-P energy: -21.268
bonds (distance) P-C4' energy: -24.546
flat angles C4'-P-C4' energy: -30.768
flat angles P-C4'-P energy: -20.020
tors. eta vs tors. theta energy: -44.968
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -511.502810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.502810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.833859 (E_RNA)
where:
Base-Base interactions energy: -372.849
where: short stacking energy: -144.345
Base-Backbone interact. energy: -0.051
local terms energy: -138.934012
where:
bonds (distance) C4'-P energy: -21.097
bonds (distance) P-C4' energy: -20.081
flat angles C4'-P-C4' energy: -28.776
flat angles P-C4'-P energy: -21.988
tors. eta vs tors. theta energy: -46.992
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: 4
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -505.381194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.381194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.848601 (E_RNA)
where:
Base-Base interactions energy: -355.203
where: short stacking energy: -134.292
Base-Backbone interact. energy: -0.034
local terms energy: -150.611142
where:
bonds (distance) C4'-P energy: -25.645
bonds (distance) P-C4' energy: -30.749
flat angles C4'-P-C4' energy: -30.645
flat angles P-C4'-P energy: -22.062
tors. eta vs tors. theta energy: -41.510
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: 3
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -503.079174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.079174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.190858 (E_RNA)
where:
Base-Base interactions energy: -365.307
where: short stacking energy: -130.034
Base-Backbone interact. energy: -0.055
local terms energy: -137.829036
where:
bonds (distance) C4'-P energy: -21.880
bonds (distance) P-C4' energy: -28.709
flat angles C4'-P-C4' energy: -27.105
flat angles P-C4'-P energy: -18.102
tors. eta vs tors. theta energy: -42.033
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: 8, replica: 5
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -501.496449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.496449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.216930 (E_RNA)
where:
Base-Base interactions energy: -363.059
where: short stacking energy: -138.592
Base-Backbone interact. energy: -0.001
local terms energy: -139.178494
where:
bonds (distance) C4'-P energy: -26.480
bonds (distance) P-C4' energy: -16.993
flat angles C4'-P-C4' energy: -25.147
flat angles P-C4'-P energy: -24.407
tors. eta vs tors. theta energy: -46.151
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -445.942810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.942810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.819010 (E_RNA)
where:
Base-Base interactions energy: -328.159
where: short stacking energy: -119.785
Base-Backbone interact. energy: 3.063
local terms energy: -121.723034
where:
bonds (distance) C4'-P energy: -16.393
bonds (distance) P-C4' energy: -25.092
flat angles C4'-P-C4' energy: -29.487
flat angles P-C4'-P energy: -18.145
tors. eta vs tors. theta energy: -32.606
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -428.736264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.736264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.709168 (E_RNA)
where:
Base-Base interactions energy: -315.839
where: short stacking energy: -114.454
Base-Backbone interact. energy: 0.060
local terms energy: -120.930319
where:
bonds (distance) C4'-P energy: -19.461
bonds (distance) P-C4' energy: -28.014
flat angles C4'-P-C4' energy: -25.022
flat angles P-C4'-P energy: -13.628
tors. eta vs tors. theta energy: -34.805
Dist. restrs. and SS energy: 7.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -562.882783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.882783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.920450 (E_RNA)
where:
Base-Base interactions energy: -396.155
where: short stacking energy: -159.413
Base-Backbone interact. energy: -0.050
local terms energy: -166.715838
where:
bonds (distance) C4'-P energy: -25.838
bonds (distance) P-C4' energy: -30.118
flat angles C4'-P-C4' energy: -32.981
flat angles P-C4'-P energy: -28.232
tors. eta vs tors. theta energy: -49.546
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -546.419176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.419176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.683793 (E_RNA)
where:
Base-Base interactions energy: -385.978
where: short stacking energy: -150.049
Base-Backbone interact. energy: -0.012
local terms energy: -160.693801
where:
bonds (distance) C4'-P energy: -28.732
bonds (distance) P-C4' energy: -31.511
flat angles C4'-P-C4' energy: -29.763
flat angles P-C4'-P energy: -25.070
tors. eta vs tors. theta energy: -45.619
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: 137
Temperature: 1.000000
Total energy: -548.263376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.263376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.690446 (E_RNA)
where:
Base-Base interactions energy: -378.938
where: short stacking energy: -150.879
Base-Backbone interact. energy: -0.000
local terms energy: -169.751771
where:
bonds (distance) C4'-P energy: -29.949
bonds (distance) P-C4' energy: -31.006
flat angles C4'-P-C4' energy: -32.675
flat angles P-C4'-P energy: -26.591
tors. eta vs tors. theta energy: -49.532
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: 9
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -550.657997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.657997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.188900 (E_RNA)
where:
Base-Base interactions energy: -395.227
where: short stacking energy: -155.741
Base-Backbone interact. energy: -0.002
local terms energy: -155.960105
where:
bonds (distance) C4'-P energy: -28.157
bonds (distance) P-C4' energy: -23.788
flat angles C4'-P-C4' energy: -30.642
flat angles P-C4'-P energy: -24.476
tors. eta vs tors. theta energy: -48.898
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: 5, replica: 8
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -532.835112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.835112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.899171 (E_RNA)
where:
Base-Base interactions energy: -381.243
where: short stacking energy: -142.865
Base-Backbone interact. energy: -0.106
local terms energy: -151.550260
where:
bonds (distance) C4'-P energy: -23.499
bonds (distance) P-C4' energy: -25.876
flat angles C4'-P-C4' energy: -34.948
flat angles P-C4'-P energy: -23.028
tors. eta vs tors. theta energy: -44.200
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -513.628214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.628214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.260806 (E_RNA)
where:
Base-Base interactions energy: -376.683
where: short stacking energy: -141.125
Base-Backbone interact. energy: -0.014
local terms energy: -137.563336
where:
bonds (distance) C4'-P energy: -23.113
bonds (distance) P-C4' energy: -20.745
flat angles C4'-P-C4' energy: -30.341
flat angles P-C4'-P energy: -17.923
tors. eta vs tors. theta energy: -45.442
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: 7, replica: 3
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -511.297487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.297487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.528330 (E_RNA)
where:
Base-Base interactions energy: -366.546
where: short stacking energy: -139.024
Base-Backbone interact. energy: -0.023
local terms energy: -144.959209
where:
bonds (distance) C4'-P energy: -24.443
bonds (distance) P-C4' energy: -23.029
flat angles C4'-P-C4' energy: -30.036
flat angles P-C4'-P energy: -20.371
tors. eta vs tors. theta energy: -47.080
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: 8, replica: 5
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -491.573917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.573917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.738473 (E_RNA)
where:
Base-Base interactions energy: -368.013
where: short stacking energy: -138.613
Base-Backbone interact. energy: 1.218
local terms energy: -124.944127
where:
bonds (distance) C4'-P energy: -11.959
bonds (distance) P-C4' energy: -23.483
flat angles C4'-P-C4' energy: -23.022
flat angles P-C4'-P energy: -20.681
tors. eta vs tors. theta energy: -45.799
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: 9, replica: 10
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -447.824193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.824193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.043115 (E_RNA)
where:
Base-Base interactions energy: -317.273
where: short stacking energy: -119.496
Base-Backbone interact. energy: -0.435
local terms energy: -132.335880
where:
bonds (distance) C4'-P energy: -24.702
bonds (distance) P-C4' energy: -28.635
flat angles C4'-P-C4' energy: -29.947
flat angles P-C4'-P energy: -15.174
tors. eta vs tors. theta energy: -33.879
Dist. restrs. and SS energy: 2.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -410.364620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.364620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.576571 (E_RNA)
where:
Base-Base interactions energy: -301.060
where: short stacking energy: -110.311
Base-Backbone interact. energy: -0.104
local terms energy: -110.412093
where:
bonds (distance) C4'-P energy: -24.975
bonds (distance) P-C4' energy: -21.287
flat angles C4'-P-C4' energy: -19.999
flat angles P-C4'-P energy: -18.066
tors. eta vs tors. theta energy: -26.086
Dist. restrs. and SS energy: 1.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -561.492419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.492419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.628372 (E_RNA)
where:
Base-Base interactions energy: -395.393
where: short stacking energy: -157.133
Base-Backbone interact. energy: -0.009
local terms energy: -166.287276
where:
bonds (distance) C4'-P energy: -28.865
bonds (distance) P-C4' energy: -23.179
flat angles C4'-P-C4' energy: -35.864
flat angles P-C4'-P energy: -27.485
tors. eta vs tors. theta energy: -50.894
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -546.966546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.966546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.176004 (E_RNA)
where:
Base-Base interactions energy: -392.366
where: short stacking energy: -154.337
Base-Backbone interact. energy: -0.003
local terms energy: -156.937134
where:
bonds (distance) C4'-P energy: -25.791
bonds (distance) P-C4' energy: -29.708
flat angles C4'-P-C4' energy: -29.548
flat angles P-C4'-P energy: -23.957
tors. eta vs tors. theta energy: -47.933
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.129 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -549.525569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.525569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.715701 (E_RNA)
where:
Base-Base interactions energy: -386.854
where: short stacking energy: -148.065
Base-Backbone interact. energy: -0.082
local terms energy: -162.779435
where:
bonds (distance) C4'-P energy: -26.772
bonds (distance) P-C4' energy: -32.765
flat angles C4'-P-C4' energy: -31.976
flat angles P-C4'-P energy: -22.436
tors. eta vs tors. theta energy: -48.831
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: 4, replica: 9
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -518.145235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.145235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.357553 (E_RNA)
where:
Base-Base interactions energy: -372.341
where: short stacking energy: -141.918
Base-Backbone interact. energy: -0.029
local terms energy: -145.987721
where:
bonds (distance) C4'-P energy: -31.559
bonds (distance) P-C4' energy: -22.664
flat angles C4'-P-C4' energy: -29.934
flat angles P-C4'-P energy: -17.516
tors. eta vs tors. theta energy: -44.315
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: 8
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -530.542418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.542418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.684854 (E_RNA)
where:
Base-Base interactions energy: -380.773
where: short stacking energy: -144.076
Base-Backbone interact. energy: -0.240
local terms energy: -149.672004
where:
bonds (distance) C4'-P energy: -23.975
bonds (distance) P-C4' energy: -30.082
flat angles C4'-P-C4' energy: -27.702
flat angles P-C4'-P energy: -18.274
tors. eta vs tors. theta energy: -49.639
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: 6, replica: 4
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -503.113251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.113251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.376574 (E_RNA)
where:
Base-Base interactions energy: -372.415
where: short stacking energy: -136.354
Base-Backbone interact. energy: -0.301
local terms energy: -130.660080
where:
bonds (distance) C4'-P energy: -22.136
bonds (distance) P-C4' energy: -17.317
flat angles C4'-P-C4' energy: -30.893
flat angles P-C4'-P energy: -17.493
tors. eta vs tors. theta energy: -42.821
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: 5
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -515.124026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.124026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.310732 (E_RNA)
where:
Base-Base interactions energy: -368.328
where: short stacking energy: -138.207
Base-Backbone interact. energy: -0.006
local terms energy: -146.976819
where:
bonds (distance) C4'-P energy: -27.893
bonds (distance) P-C4' energy: -21.412
flat angles C4'-P-C4' energy: -30.219
flat angles P-C4'-P energy: -21.005
tors. eta vs tors. theta energy: -46.448
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: 8, replica: 3
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -513.937764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.937764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.260003 (E_RNA)
where:
Base-Base interactions energy: -376.717
where: short stacking energy: -137.227
Base-Backbone interact. energy: -0.054
local terms energy: -137.489012
where:
bonds (distance) C4'-P energy: -21.874
bonds (distance) P-C4' energy: -21.017
flat angles C4'-P-C4' energy: -31.546
flat angles P-C4'-P energy: -20.119
tors. eta vs tors. theta energy: -42.932
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: 6
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -413.745695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.745695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.496722 (E_RNA)
where:
Base-Base interactions energy: -297.341
where: short stacking energy: -107.995
Base-Backbone interact. energy: 0.744
local terms energy: -119.899323
where:
bonds (distance) C4'-P energy: -24.520
bonds (distance) P-C4' energy: -28.543
flat angles C4'-P-C4' energy: -22.411
flat angles P-C4'-P energy: -17.128
tors. eta vs tors. theta energy: -27.297
Dist. restrs. and SS energy: 2.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -430.577700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.577700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.910389 (E_RNA)
where:
Base-Base interactions energy: -323.717
where: short stacking energy: -112.239
Base-Backbone interact. energy: 1.662
local terms energy: -110.854770
where:
bonds (distance) C4'-P energy: -15.467
bonds (distance) P-C4' energy: -25.232
flat angles C4'-P-C4' energy: -23.318
flat angles P-C4'-P energy: -15.583
tors. eta vs tors. theta energy: -31.254
Dist. restrs. and SS energy: 2.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -565.426315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.426315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.574875 (E_RNA)
where:
Base-Base interactions energy: -400.306
where: short stacking energy: -153.297
Base-Backbone interact. energy: -0.004
local terms energy: -165.449022
where:
bonds (distance) C4'-P energy: -27.197
bonds (distance) P-C4' energy: -27.795
flat angles C4'-P-C4' energy: -33.799
flat angles P-C4'-P energy: -25.335
tors. eta vs tors. theta energy: -51.323
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -545.016929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.016929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.312446 (E_RNA)
where:
Base-Base interactions energy: -388.220
where: short stacking energy: -151.144
Base-Backbone interact. energy: -0.004
local terms energy: -158.628861
where:
bonds (distance) C4'-P energy: -27.999
bonds (distance) P-C4' energy: -27.655
flat angles C4'-P-C4' energy: -30.164
flat angles P-C4'-P energy: -22.806
tors. eta vs tors. theta energy: -50.005
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -545.099876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.099876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.372010 (E_RNA)
where:
Base-Base interactions energy: -393.015
where: short stacking energy: -155.097
Base-Backbone interact. energy: -0.001
local terms energy: -152.356054
where:
bonds (distance) C4'-P energy: -24.981
bonds (distance) P-C4' energy: -27.651
flat angles C4'-P-C4' energy: -29.649
flat angles P-C4'-P energy: -21.635
tors. eta vs tors. theta energy: -48.441
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: 4, replica: 8
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -534.075969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.075969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.389886 (E_RNA)
where:
Base-Base interactions energy: -386.293
where: short stacking energy: -155.385
Base-Backbone interact. energy: 1.575
local terms energy: -149.671838
where:
bonds (distance) C4'-P energy: -29.991
bonds (distance) P-C4' energy: -28.646
flat angles C4'-P-C4' energy: -27.996
flat angles P-C4'-P energy: -17.102
tors. eta vs tors. theta energy: -45.937
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: 9
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -528.602652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.602652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.722838 (E_RNA)
where:
Base-Base interactions energy: -381.202
where: short stacking energy: -147.775
Base-Backbone interact. energy: -0.303
local terms energy: -147.217723
where:
bonds (distance) C4'-P energy: -19.376
bonds (distance) P-C4' energy: -32.605
flat angles C4'-P-C4' energy: -27.710
flat angles P-C4'-P energy: -21.139
tors. eta vs tors. theta energy: -46.388
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: 6, replica: 5
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -522.838293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.838293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.238099 (E_RNA)
where:
Base-Base interactions energy: -376.441
where: short stacking energy: -148.209
Base-Backbone interact. energy: -0.040
local terms energy: -147.968500
where:
bonds (distance) C4'-P energy: -24.977
bonds (distance) P-C4' energy: -23.887
flat angles C4'-P-C4' energy: -31.613
flat angles P-C4'-P energy: -21.105
tors. eta vs tors. theta energy: -46.386
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -505.043526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.043526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.972447 (E_RNA)
where:
Base-Base interactions energy: -370.585
where: short stacking energy: -141.727
Base-Backbone interact. energy: -0.234
local terms energy: -135.261074
where:
bonds (distance) C4'-P energy: -16.709
bonds (distance) P-C4' energy: -29.034
flat angles C4'-P-C4' energy: -27.849
flat angles P-C4'-P energy: -17.735
tors. eta vs tors. theta energy: -43.933
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -488.253683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.253683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.671342 (E_RNA)
where:
Base-Base interactions energy: -350.095
where: short stacking energy: -125.986
Base-Backbone interact. energy: -0.105
local terms energy: -138.471462
where:
bonds (distance) C4'-P energy: -28.359
bonds (distance) P-C4' energy: -19.930
flat angles C4'-P-C4' energy: -28.797
flat angles P-C4'-P energy: -21.512
tors. eta vs tors. theta energy: -39.873
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: 139
Temperature: 1.300000
Total energy: -423.980661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.980661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.173594 (E_RNA)
where:
Base-Base interactions energy: -317.965
where: short stacking energy: -111.540
Base-Backbone interact. energy: -1.224
local terms energy: -108.295428
where:
bonds (distance) C4'-P energy: -14.901
bonds (distance) P-C4' energy: -26.901
flat angles C4'-P-C4' energy: -17.861
flat angles P-C4'-P energy: -16.605
tors. eta vs tors. theta energy: -32.027
Dist. restrs. and SS energy: 3.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -419.179483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.179483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.012924 (E_RNA)
where:
Base-Base interactions energy: -307.368
where: short stacking energy: -114.860
Base-Backbone interact. energy: -0.538
local terms energy: -113.106597
where:
bonds (distance) C4'-P energy: -14.658
bonds (distance) P-C4' energy: -24.513
flat angles C4'-P-C4' energy: -22.505
flat angles P-C4'-P energy: -18.091
tors. eta vs tors. theta energy: -33.340
Dist. restrs. and SS energy: 1.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -556.163779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.163779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.335734 (E_RNA)
where:
Base-Base interactions energy: -393.631
where: short stacking energy: -154.610
Base-Backbone interact. energy: -0.156
local terms energy: -162.548186
where:
bonds (distance) C4'-P energy: -30.656
bonds (distance) P-C4' energy: -28.368
flat angles C4'-P-C4' energy: -31.294
flat angles P-C4'-P energy: -26.903
tors. eta vs tors. theta energy: -45.329
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -542.189308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.189308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.267859 (E_RNA)
where:
Base-Base interactions energy: -382.099
where: short stacking energy: -139.950
Base-Backbone interact. energy: -0.240
local terms energy: -159.928839
where:
bonds (distance) C4'-P energy: -26.802
bonds (distance) P-C4' energy: -29.601
flat angles C4'-P-C4' energy: -32.073
flat angles P-C4'-P energy: -25.108
tors. eta vs tors. theta energy: -46.345
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -554.591482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.591482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.838430 (E_RNA)
where:
Base-Base interactions energy: -395.954
where: short stacking energy: -152.159
Base-Backbone interact. energy: -0.001
local terms energy: -158.883436
where:
bonds (distance) C4'-P energy: -25.102
bonds (distance) P-C4' energy: -30.779
flat angles C4'-P-C4' energy: -32.773
flat angles P-C4'-P energy: -19.625
tors. eta vs tors. theta energy: -50.603
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: 4, replica: 1
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -538.688887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.688887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.736713 (E_RNA)
where:
Base-Base interactions energy: -380.988
where: short stacking energy: -144.848
Base-Backbone interact. energy: -0.000
local terms energy: -157.748581
where:
bonds (distance) C4'-P energy: -28.337
bonds (distance) P-C4' energy: -22.192
flat angles C4'-P-C4' energy: -31.261
flat angles P-C4'-P energy: -27.518
tors. eta vs tors. theta energy: -48.440
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: 5, replica: 5
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -539.627631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.627631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.839614 (E_RNA)
where:
Base-Base interactions energy: -381.071
where: short stacking energy: -147.651
Base-Backbone interact. energy: -0.348
local terms energy: -159.251284
where:
bonds (distance) C4'-P energy: -28.222
bonds (distance) P-C4' energy: -30.732
flat angles C4'-P-C4' energy: -30.362
flat angles P-C4'-P energy: -25.135
tors. eta vs tors. theta energy: -44.801
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -519.875086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.875086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.203101 (E_RNA)
where:
Base-Base interactions energy: -371.322
where: short stacking energy: -142.353
Base-Backbone interact. energy: -0.008
local terms energy: -149.155075
where:
bonds (distance) C4'-P energy: -28.160
bonds (distance) P-C4' energy: -29.329
flat angles C4'-P-C4' energy: -24.521
flat angles P-C4'-P energy: -21.834
tors. eta vs tors. theta energy: -45.311
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -519.573614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.573614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.023783 (E_RNA)
where:
Base-Base interactions energy: -366.664
where: short stacking energy: -142.317
Base-Backbone interact. energy: -0.002
local terms energy: -153.358364
where:
bonds (distance) C4'-P energy: -26.187
bonds (distance) P-C4' energy: -26.910
flat angles C4'-P-C4' energy: -27.144
flat angles P-C4'-P energy: -23.806
tors. eta vs tors. theta energy: -49.312
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: 4
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -494.533589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.533589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.815983 (E_RNA)
where:
Base-Base interactions energy: -357.715
where: short stacking energy: -130.946
Base-Backbone interact. energy: -0.248
local terms energy: -138.810936
where:
bonds (distance) C4'-P energy: -24.848
bonds (distance) P-C4' energy: -26.877
flat angles C4'-P-C4' energy: -28.083
flat angles P-C4'-P energy: -17.307
tors. eta vs tors. theta energy: -41.696
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.958 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -425.653265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.653265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.761728 (E_RNA)
where:
Base-Base interactions energy: -314.480
where: short stacking energy: -114.654
Base-Backbone interact. energy: 0.504
local terms energy: -112.785913
where:
bonds (distance) C4'-P energy: -17.736
bonds (distance) P-C4' energy: -20.634
flat angles C4'-P-C4' energy: -29.127
flat angles P-C4'-P energy: -15.600
tors. eta vs tors. theta energy: -29.689
Dist. restrs. and SS energy: 1.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -407.238222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.238222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.587894 (E_RNA)
where:
Base-Base interactions energy: -293.710
where: short stacking energy: -99.987
Base-Backbone interact. energy: -0.338
local terms energy: -116.042031
where:
bonds (distance) C4'-P energy: -19.920
bonds (distance) P-C4' energy: -13.647
flat angles C4'-P-C4' energy: -23.096
flat angles P-C4'-P energy: -24.811
tors. eta vs tors. theta energy: -34.569
Dist. restrs. and SS energy: 2.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -559.954714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.954714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.115415 (E_RNA)
where:
Base-Base interactions energy: -394.288
where: short stacking energy: -157.059
Base-Backbone interact. energy: -0.001
local terms energy: -165.826863
where:
bonds (distance) C4'-P energy: -28.790
bonds (distance) P-C4' energy: -26.948
flat angles C4'-P-C4' energy: -32.269
flat angles P-C4'-P energy: -26.786
tors. eta vs tors. theta energy: -51.034
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -550.803756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.803756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.054466 (E_RNA)
where:
Base-Base interactions energy: -388.397
where: short stacking energy: -147.734
Base-Backbone interact. energy: -0.005
local terms energy: -162.818258
where:
bonds (distance) C4'-P energy: -28.465
bonds (distance) P-C4' energy: -27.490
flat angles C4'-P-C4' energy: -36.051
flat angles P-C4'-P energy: -22.017
tors. eta vs tors. theta energy: -48.794
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -553.245427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.245427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.486053 (E_RNA)
where:
Base-Base interactions energy: -385.844
where: short stacking energy: -147.201
Base-Backbone interact. energy: -0.313
local terms energy: -167.403970
where:
bonds (distance) C4'-P energy: -31.364
bonds (distance) P-C4' energy: -29.760
flat angles C4'-P-C4' energy: -29.072
flat angles P-C4'-P energy: -28.398
tors. eta vs tors. theta energy: -48.811
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -537.669393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.669393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.915980 (E_RNA)
where:
Base-Base interactions energy: -384.097
where: short stacking energy: -150.605
Base-Backbone interact. energy: -0.575
local terms energy: -153.474565
where:
bonds (distance) C4'-P energy: -23.271
bonds (distance) P-C4' energy: -23.727
flat angles C4'-P-C4' energy: -32.773
flat angles P-C4'-P energy: -25.684
tors. eta vs tors. theta energy: -48.019
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -529.869487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.869487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.270110 (E_RNA)
where:
Base-Base interactions energy: -379.546
where: short stacking energy: -149.376
Base-Backbone interact. energy: -0.148
local terms energy: -150.576460
where:
bonds (distance) C4'-P energy: -21.699
bonds (distance) P-C4' energy: -26.731
flat angles C4'-P-C4' energy: -31.732
flat angles P-C4'-P energy: -21.159
tors. eta vs tors. theta energy: -49.256
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: 6, replica: 3
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -519.501749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.501749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.636419 (E_RNA)
where:
Base-Base interactions energy: -375.289
where: short stacking energy: -144.981
Base-Backbone interact. energy: -0.021
local terms energy: -144.326489
where:
bonds (distance) C4'-P energy: -23.055
bonds (distance) P-C4' energy: -29.678
flat angles C4'-P-C4' energy: -28.647
flat angles P-C4'-P energy: -19.395
tors. eta vs tors. theta energy: -43.552
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: 9
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -509.633026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.633026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.003263 (E_RNA)
where:
Base-Base interactions energy: -371.229
where: short stacking energy: -145.066
Base-Backbone interact. energy: -0.048
local terms energy: -138.725743
where:
bonds (distance) C4'-P energy: -18.394
bonds (distance) P-C4' energy: -27.324
flat angles C4'-P-C4' energy: -28.557
flat angles P-C4'-P energy: -16.890
tors. eta vs tors. theta energy: -47.561
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: 8, replica: 4
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -502.726134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.726134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.293672 (E_RNA)
where:
Base-Base interactions energy: -361.263
where: short stacking energy: -137.222
Base-Backbone interact. energy: 0.178
local terms energy: -142.208206
where:
bonds (distance) C4'-P energy: -22.201
bonds (distance) P-C4' energy: -21.535
flat angles C4'-P-C4' energy: -29.485
flat angles P-C4'-P energy: -22.293
tors. eta vs tors. theta energy: -46.695
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: 10
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -457.638828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.638828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.933255 (E_RNA)
where:
Base-Base interactions energy: -325.021
where: short stacking energy: -116.988
Base-Backbone interact. energy: 3.578
local terms energy: -136.490356
where:
bonds (distance) C4'-P energy: -28.033
bonds (distance) P-C4' energy: -22.221
flat angles C4'-P-C4' energy: -25.824
flat angles P-C4'-P energy: -24.596
tors. eta vs tors. theta energy: -35.817
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: 6
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -403.876846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.876846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.246502 (E_RNA)
where:
Base-Base interactions energy: -295.991
where: short stacking energy: -107.671
Base-Backbone interact. energy: -0.460
local terms energy: -113.794706
where:
bonds (distance) C4'-P energy: -20.171
bonds (distance) P-C4' energy: -19.236
flat angles C4'-P-C4' energy: -26.648
flat angles P-C4'-P energy: -18.637
tors. eta vs tors. theta energy: -29.104
Dist. restrs. and SS energy: 6.370 (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: 142
Temperature: 0.900000
Total energy: -548.566869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.566869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.727651 (E_RNA)
where:
Base-Base interactions energy: -384.844
where: short stacking energy: -144.818
Base-Backbone interact. energy: -1.287
local terms energy: -162.621214
where:
bonds (distance) C4'-P energy: -30.801
bonds (distance) P-C4' energy: -29.926
flat angles C4'-P-C4' energy: -30.291
flat angles P-C4'-P energy: -25.282
tors. eta vs tors. theta energy: -46.321
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -543.597266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.597266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.754211 (E_RNA)
where:
Base-Base interactions energy: -378.266
where: short stacking energy: -143.847
Base-Backbone interact. energy: -0.079
local terms energy: -165.781637
where:
bonds (distance) C4'-P energy: -28.732
bonds (distance) P-C4' energy: -27.922
flat angles C4'-P-C4' energy: -33.398
flat angles P-C4'-P energy: -29.130
tors. eta vs tors. theta energy: -46.600
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -541.966506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.966506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.195690 (E_RNA)
where:
Base-Base interactions energy: -390.116
where: short stacking energy: -153.208
Base-Backbone interact. energy: -0.018
local terms energy: -152.528189
where:
bonds (distance) C4'-P energy: -24.989
bonds (distance) P-C4' energy: -26.373
flat angles C4'-P-C4' energy: -30.926
flat angles P-C4'-P energy: -19.897
tors. eta vs tors. theta energy: -50.342
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -536.803639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.803639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.971604 (E_RNA)
where:
Base-Base interactions energy: -387.121
where: short stacking energy: -148.208
Base-Backbone interact. energy: -0.002
local terms energy: -149.848349
where:
bonds (distance) C4'-P energy: -20.601
bonds (distance) P-C4' energy: -25.987
flat angles C4'-P-C4' energy: -28.774
flat angles P-C4'-P energy: -25.569
tors. eta vs tors. theta energy: -48.918
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: 5
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -530.095392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.095392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.381115 (E_RNA)
where:
Base-Base interactions energy: -372.060
where: short stacking energy: -144.855
Base-Backbone interact. energy: -0.012
local terms energy: -159.013121
where:
bonds (distance) C4'-P energy: -22.912
bonds (distance) P-C4' energy: -29.422
flat angles C4'-P-C4' energy: -33.358
flat angles P-C4'-P energy: -23.960
tors. eta vs tors. theta energy: -49.361
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -521.517500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.517500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.591371 (E_RNA)
where:
Base-Base interactions energy: -366.507
where: short stacking energy: -144.371
Base-Backbone interact. energy: -0.211
local terms energy: -154.873487
where:
bonds (distance) C4'-P energy: -25.173
bonds (distance) P-C4' energy: -22.484
flat angles C4'-P-C4' energy: -36.021
flat angles P-C4'-P energy: -23.385
tors. eta vs tors. theta energy: -47.810
Dist. restrs. and SS energy: 0.074 (S_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: 142
Temperature: 1.200000
Total energy: -511.105256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.105256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.726252 (E_RNA)
where:
Base-Base interactions energy: -362.799
where: short stacking energy: -139.630
Base-Backbone interact. energy: -0.242
local terms energy: -150.143951
where:
bonds (distance) C4'-P energy: -30.506
bonds (distance) P-C4' energy: -27.742
flat angles C4'-P-C4' energy: -27.279
flat angles P-C4'-P energy: -20.013
tors. eta vs tors. theta energy: -44.603
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -497.170913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.170913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.374602 (E_RNA)
where:
Base-Base interactions energy: -364.122
where: short stacking energy: -140.774
Base-Backbone interact. energy: -0.213
local terms energy: -133.039565
where:
bonds (distance) C4'-P energy: -14.963
bonds (distance) P-C4' energy: -25.067
flat angles C4'-P-C4' energy: -22.904
flat angles P-C4'-P energy: -22.003
tors. eta vs tors. theta energy: -48.101
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: 9, replica: 10
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -448.080662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.080662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.836379 (E_RNA)
where:
Base-Base interactions energy: -316.833
where: short stacking energy: -109.878
Base-Backbone interact. energy: 1.116
local terms energy: -137.119389
where:
bonds (distance) C4'-P energy: -23.031
bonds (distance) P-C4' energy: -26.285
flat angles C4'-P-C4' energy: -29.184
flat angles P-C4'-P energy: -22.279
tors. eta vs tors. theta energy: -36.340
Dist. restrs. and SS energy: 4.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -428.036812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.036812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.076844 (E_RNA)
where:
Base-Base interactions energy: -322.114
where: short stacking energy: -119.391
Base-Backbone interact. energy: 2.413
local terms energy: -113.376287
where:
bonds (distance) C4'-P energy: -18.538
bonds (distance) P-C4' energy: -14.880
flat angles C4'-P-C4' energy: -24.917
flat angles P-C4'-P energy: -19.272
tors. eta vs tors. theta energy: -35.769
Dist. restrs. and SS energy: 5.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -556.044178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.044178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.112230 (E_RNA)
where:
Base-Base interactions energy: -396.986
where: short stacking energy: -153.892
Base-Backbone interact. energy: -0.157
local terms energy: -158.969632
where:
bonds (distance) C4'-P energy: -25.169
bonds (distance) P-C4' energy: -34.074
flat angles C4'-P-C4' energy: -27.334
flat angles P-C4'-P energy: -24.060
tors. eta vs tors. theta energy: -48.333
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -541.042124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.042124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.205375 (E_RNA)
where:
Base-Base interactions energy: -386.058
where: short stacking energy: -147.815
Base-Backbone interact. energy: -0.001
local terms energy: -155.145820
where:
bonds (distance) C4'-P energy: -22.480
bonds (distance) P-C4' energy: -29.617
flat angles C4'-P-C4' energy: -30.041
flat angles P-C4'-P energy: -25.953
tors. eta vs tors. theta energy: -47.056
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: 7
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -535.217739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.217739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.656700 (E_RNA)
where:
Base-Base interactions energy: -378.615
where: short stacking energy: -151.484
Base-Backbone interact. energy: -0.002
local terms energy: -157.995163
where:
bonds (distance) C4'-P energy: -25.319
bonds (distance) P-C4' energy: -29.812
flat angles C4'-P-C4' energy: -30.791
flat angles P-C4'-P energy: -22.594
tors. eta vs tors. theta energy: -49.479
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -532.829004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.829004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.309856 (E_RNA)
where:
Base-Base interactions energy: -382.682
where: short stacking energy: -145.875
Base-Backbone interact. energy: -0.005
local terms energy: -150.623486
where:
bonds (distance) C4'-P energy: -27.960
bonds (distance) P-C4' energy: -24.422
flat angles C4'-P-C4' energy: -30.732
flat angles P-C4'-P energy: -21.630
tors. eta vs tors. theta energy: -45.879
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: 5
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -531.222375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.222375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.332875 (E_RNA)
where:
Base-Base interactions energy: -379.267
where: short stacking energy: -143.603
Base-Backbone interact. energy: -0.014
local terms energy: -152.051946
where:
bonds (distance) C4'-P energy: -29.369
bonds (distance) P-C4' energy: -22.487
flat angles C4'-P-C4' energy: -32.057
flat angles P-C4'-P energy: -20.295
tors. eta vs tors. theta energy: -47.844
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -527.550048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.550048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.695555 (E_RNA)
where:
Base-Base interactions energy: -379.306
where: short stacking energy: -143.105
Base-Backbone interact. energy: -0.130
local terms energy: -148.260254
where:
bonds (distance) C4'-P energy: -28.463
bonds (distance) P-C4' energy: -24.753
flat angles C4'-P-C4' energy: -26.528
flat angles P-C4'-P energy: -23.019
tors. eta vs tors. theta energy: -45.498
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: 4
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -494.452442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.452442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.965670 (E_RNA)
where:
Base-Base interactions energy: -359.472
where: short stacking energy: -142.063
Base-Backbone interact. energy: -0.100
local terms energy: -135.800366
where:
bonds (distance) C4'-P energy: -22.189
bonds (distance) P-C4' energy: -23.077
flat angles C4'-P-C4' energy: -24.994
flat angles P-C4'-P energy: -21.511
tors. eta vs tors. theta energy: -44.029
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -460.348243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.348243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.142868 (E_RNA)
where:
Base-Base interactions energy: -340.527
where: short stacking energy: -119.701
Base-Backbone interact. energy: 0.863
local terms energy: -121.479478
where:
bonds (distance) C4'-P energy: -16.542
bonds (distance) P-C4' energy: -21.706
flat angles C4'-P-C4' energy: -29.749
flat angles P-C4'-P energy: -21.377
tors. eta vs tors. theta energy: -32.105
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: 9, replica: 9
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -477.607468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.607468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.803223 (E_RNA)
where:
Base-Base interactions energy: -351.915
where: short stacking energy: -133.469
Base-Backbone interact. energy: -0.001
local terms energy: -125.886545
where:
bonds (distance) C4'-P energy: -13.190
bonds (distance) P-C4' energy: -21.842
flat angles C4'-P-C4' energy: -30.676
flat angles P-C4'-P energy: -19.450
tors. eta vs tors. theta energy: -40.729
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: 10, replica: 6
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -429.846717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.846717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.555965 (E_RNA)
where:
Base-Base interactions energy: -306.404
where: short stacking energy: -112.041
Base-Backbone interact. energy: 0.214
local terms energy: -126.366239
where:
bonds (distance) C4'-P energy: -21.498
bonds (distance) P-C4' energy: -23.600
flat angles C4'-P-C4' energy: -25.329
flat angles P-C4'-P energy: -18.107
tors. eta vs tors. theta energy: -37.832
Dist. restrs. and SS energy: 2.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -552.822611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.822611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.157583 (E_RNA)
where:
Base-Base interactions energy: -399.331
where: short stacking energy: -141.360
Base-Backbone interact. energy: 1.240
local terms energy: -155.214090
where:
bonds (distance) C4'-P energy: -25.754
bonds (distance) P-C4' energy: -27.991
flat angles C4'-P-C4' energy: -31.584
flat angles P-C4'-P energy: -22.723
tors. eta vs tors. theta energy: -47.162
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -557.270518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.270518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.565479 (E_RNA)
where:
Base-Base interactions energy: -391.283
where: short stacking energy: -150.723
Base-Backbone interact. energy: -0.096
local terms energy: -167.200594
where:
bonds (distance) C4'-P energy: -31.943
bonds (distance) P-C4' energy: -31.178
flat angles C4'-P-C4' energy: -32.033
flat angles P-C4'-P energy: -22.292
tors. eta vs tors. theta energy: -49.754
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -542.059854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.059854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.479402 (E_RNA)
where:
Base-Base interactions energy: -384.306
where: short stacking energy: -151.935
Base-Backbone interact. energy: 0.179
local terms energy: -158.352464
where:
bonds (distance) C4'-P energy: -25.038
bonds (distance) P-C4' energy: -27.201
flat angles C4'-P-C4' energy: -33.526
flat angles P-C4'-P energy: -21.385
tors. eta vs tors. theta energy: -51.203
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -554.250983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.250983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.780417 (E_RNA)
where:
Base-Base interactions energy: -385.049
where: short stacking energy: -152.204
Base-Backbone interact. energy: -0.009
local terms energy: -169.722276
where:
bonds (distance) C4'-P energy: -31.733
bonds (distance) P-C4' energy: -31.824
flat angles C4'-P-C4' energy: -32.456
flat angles P-C4'-P energy: -24.612
tors. eta vs tors. theta energy: -49.098
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: 144
Temperature: 1.100000
Total energy: -527.198099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.198099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.823908 (E_RNA)
where:
Base-Base interactions energy: -381.385
where: short stacking energy: -147.801
Base-Backbone interact. energy: -0.216
local terms energy: -146.222864
where:
bonds (distance) C4'-P energy: -25.664
bonds (distance) P-C4' energy: -18.841
flat angles C4'-P-C4' energy: -32.198
flat angles P-C4'-P energy: -24.079
tors. eta vs tors. theta energy: -45.441
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -520.929256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.929256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.040756 (E_RNA)
where:
Base-Base interactions energy: -368.702
where: short stacking energy: -141.148
Base-Backbone interact. energy: -0.009
local terms energy: -152.329321
where:
bonds (distance) C4'-P energy: -24.914
bonds (distance) P-C4' energy: -30.670
flat angles C4'-P-C4' energy: -33.741
flat angles P-C4'-P energy: -17.759
tors. eta vs tors. theta energy: -45.245
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: 7, replica: 4
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -508.236697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.236697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.388354 (E_RNA)
where:
Base-Base interactions energy: -367.644
where: short stacking energy: -139.022
Base-Backbone interact. energy: -0.027
local terms energy: -141.017176
where:
bonds (distance) C4'-P energy: -24.486
bonds (distance) P-C4' energy: -24.124
flat angles C4'-P-C4' energy: -29.219
flat angles P-C4'-P energy: -19.517
tors. eta vs tors. theta energy: -43.671
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -444.435460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.435460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.795737 (E_RNA)
where:
Base-Base interactions energy: -327.202
where: short stacking energy: -117.888
Base-Backbone interact. energy: -0.254
local terms energy: -117.340289
where:
bonds (distance) C4'-P energy: -16.564
bonds (distance) P-C4' energy: -23.650
flat angles C4'-P-C4' energy: -27.835
flat angles P-C4'-P energy: -15.508
tors. eta vs tors. theta energy: -33.784
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: 9, replica: 9
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -481.614011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.614011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.861104 (E_RNA)
where:
Base-Base interactions energy: -349.025
where: short stacking energy: -132.779
Base-Backbone interact. energy: -0.024
local terms energy: -132.812235
where:
bonds (distance) C4'-P energy: -15.666
bonds (distance) P-C4' energy: -28.270
flat angles C4'-P-C4' energy: -27.813
flat angles P-C4'-P energy: -16.647
tors. eta vs tors. theta energy: -44.416
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: 10, replica: 6
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -421.401387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.401387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.284733 (E_RNA)
where:
Base-Base interactions energy: -302.434
where: short stacking energy: -103.649
Base-Backbone interact. energy: -1.852
local terms energy: -123.999356
where:
bonds (distance) C4'-P energy: -23.549
bonds (distance) P-C4' energy: -23.815
flat angles C4'-P-C4' energy: -20.627
flat angles P-C4'-P energy: -20.289
tors. eta vs tors. theta energy: -35.721
Dist. restrs. and SS energy: 6.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -560.266156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.266156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.445514 (E_RNA)
where:
Base-Base interactions energy: -400.486
where: short stacking energy: -161.166
Base-Backbone interact. energy: -0.175
local terms energy: -160.263424
where:
bonds (distance) C4'-P energy: -25.409
bonds (distance) P-C4' energy: -29.016
flat angles C4'-P-C4' energy: -33.195
flat angles P-C4'-P energy: -22.354
tors. eta vs tors. theta energy: -50.290
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -549.629040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.629040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.052351 (E_RNA)
where:
Base-Base interactions energy: -389.191
where: short stacking energy: -150.748
Base-Backbone interact. energy: -0.239
local terms energy: -160.622116
where:
bonds (distance) C4'-P energy: -29.028
bonds (distance) P-C4' energy: -24.502
flat angles C4'-P-C4' energy: -34.926
flat angles P-C4'-P energy: -24.738
tors. eta vs tors. theta energy: -47.429
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -542.201398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.201398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.857956 (E_RNA)
where:
Base-Base interactions energy: -381.022
where: short stacking energy: -150.900
Base-Backbone interact. energy: -0.717
local terms energy: -162.876122
where:
bonds (distance) C4'-P energy: -21.302
bonds (distance) P-C4' energy: -32.319
flat angles C4'-P-C4' energy: -35.077
flat angles P-C4'-P energy: -23.771
tors. eta vs tors. theta energy: -50.407
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -525.143529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.143529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.378016 (E_RNA)
where:
Base-Base interactions energy: -371.244
where: short stacking energy: -142.915
Base-Backbone interact. energy: -0.120
local terms energy: -154.014465
where:
bonds (distance) C4'-P energy: -25.820
bonds (distance) P-C4' energy: -30.834
flat angles C4'-P-C4' energy: -31.779
flat angles P-C4'-P energy: -23.571
tors. eta vs tors. theta energy: -42.012
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -531.808949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.808949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.166063 (E_RNA)
where:
Base-Base interactions energy: -375.331
where: short stacking energy: -147.210
Base-Backbone interact. energy: -0.011
local terms energy: -156.823211
where:
bonds (distance) C4'-P energy: -27.215
bonds (distance) P-C4' energy: -29.652
flat angles C4'-P-C4' energy: -31.495
flat angles P-C4'-P energy: -23.278
tors. eta vs tors. theta energy: -45.183
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: 5
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -521.846109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.846109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.441472 (E_RNA)
where:
Base-Base interactions energy: -364.156
where: short stacking energy: -138.531
Base-Backbone interact. energy: -0.189
local terms energy: -158.668626
where:
bonds (distance) C4'-P energy: -29.942
bonds (distance) P-C4' energy: -30.625
flat angles C4'-P-C4' energy: -31.427
flat angles P-C4'-P energy: -19.900
tors. eta vs tors. theta energy: -46.775
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -511.058645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.058645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.273966 (E_RNA)
where:
Base-Base interactions energy: -373.543
where: short stacking energy: -143.580
Base-Backbone interact. energy: -0.218
local terms energy: -137.512292
where:
bonds (distance) C4'-P energy: -22.228
bonds (distance) P-C4' energy: -21.301
flat angles C4'-P-C4' energy: -29.589
flat angles P-C4'-P energy: -18.027
tors. eta vs tors. theta energy: -46.368
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: 8, replica: 9
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -496.356741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.356741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.540664 (E_RNA)
where:
Base-Base interactions energy: -359.015
where: short stacking energy: -132.265
Base-Backbone interact. energy: 1.082
local terms energy: -138.607719
where:
bonds (distance) C4'-P energy: -16.283
bonds (distance) P-C4' energy: -26.899
flat angles C4'-P-C4' energy: -28.554
flat angles P-C4'-P energy: -22.538
tors. eta vs tors. theta energy: -44.334
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: 9, replica: 10
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -416.690910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.690910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.068058 (E_RNA)
where:
Base-Base interactions energy: -305.327
where: short stacking energy: -106.945
Base-Backbone interact. energy: 4.477
local terms energy: -118.217794
where:
bonds (distance) C4'-P energy: -17.732
bonds (distance) P-C4' energy: -27.497
flat angles C4'-P-C4' energy: -23.208
flat angles P-C4'-P energy: -21.409
tors. eta vs tors. theta energy: -28.372
Dist. restrs. and SS energy: 2.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -400.232074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.232074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.711044 (E_RNA)
where:
Base-Base interactions energy: -292.740
where: short stacking energy: -111.688
Base-Backbone interact. energy: -0.974
local terms energy: -113.997309
where:
bonds (distance) C4'-P energy: -20.202
bonds (distance) P-C4' energy: -23.760
flat angles C4'-P-C4' energy: -24.344
flat angles P-C4'-P energy: -11.795
tors. eta vs tors. theta energy: -33.896
Dist. restrs. and SS energy: 7.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -561.866212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.866212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.384116 (E_RNA)
where:
Base-Base interactions energy: -402.954
where: short stacking energy: -159.296
Base-Backbone interact. energy: -0.001
local terms energy: -159.429121
where:
bonds (distance) C4'-P energy: -31.515
bonds (distance) P-C4' energy: -25.198
flat angles C4'-P-C4' energy: -30.203
flat angles P-C4'-P energy: -24.737
tors. eta vs tors. theta energy: -47.776
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -548.698328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.698328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.932660 (E_RNA)
where:
Base-Base interactions energy: -388.189
where: short stacking energy: -146.297
Base-Backbone interact. energy: -0.014
local terms energy: -161.656016
where:
bonds (distance) C4'-P energy: -28.607
bonds (distance) P-C4' energy: -27.176
flat angles C4'-P-C4' energy: -34.292
flat angles P-C4'-P energy: -24.642
tors. eta vs tors. theta energy: -46.939
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -533.797169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.797169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.079459 (E_RNA)
where:
Base-Base interactions energy: -380.734
where: short stacking energy: -145.899
Base-Backbone interact. energy: -0.051
local terms energy: -155.377671
where:
bonds (distance) C4'-P energy: -24.959
bonds (distance) P-C4' energy: -31.039
flat angles C4'-P-C4' energy: -28.704
flat angles P-C4'-P energy: -23.349
tors. eta vs tors. theta energy: -47.327
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -524.491221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.491221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.905781 (E_RNA)
where:
Base-Base interactions energy: -378.880
where: short stacking energy: -145.889
Base-Backbone interact. energy: -0.001
local terms energy: -146.024822
where:
bonds (distance) C4'-P energy: -28.182
bonds (distance) P-C4' energy: -21.722
flat angles C4'-P-C4' energy: -31.561
flat angles P-C4'-P energy: -24.042
tors. eta vs tors. theta energy: -40.519
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: 5
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -514.139456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.139456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.282484 (E_RNA)
where:
Base-Base interactions energy: -369.445
where: short stacking energy: -127.276
Base-Backbone interact. energy: 1.081
local terms energy: -151.170317
where:
bonds (distance) C4'-P energy: -26.233
bonds (distance) P-C4' energy: -22.284
flat angles C4'-P-C4' energy: -35.152
flat angles P-C4'-P energy: -22.366
tors. eta vs tors. theta energy: -45.135
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.252 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -518.004741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.004741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.397223 (E_RNA)
where:
Base-Base interactions energy: -371.080
where: short stacking energy: -145.370
Base-Backbone interact. energy: -0.007
local terms energy: -147.310188
where:
bonds (distance) C4'-P energy: -27.529
bonds (distance) P-C4' energy: -27.376
flat angles C4'-P-C4' energy: -23.282
flat angles P-C4'-P energy: -22.887
tors. eta vs tors. theta energy: -46.236
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: 7, replica: 4
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -501.057118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.057118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.375543 (E_RNA)
where:
Base-Base interactions energy: -357.631
where: short stacking energy: -134.738
Base-Backbone interact. energy: -0.019
local terms energy: -143.933447
where:
bonds (distance) C4'-P energy: -21.672
bonds (distance) P-C4' energy: -27.771
flat angles C4'-P-C4' energy: -31.535
flat angles P-C4'-P energy: -20.210
tors. eta vs tors. theta energy: -42.746
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -477.419782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.419782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.991136 (E_RNA)
where:
Base-Base interactions energy: -348.669
where: short stacking energy: -133.147
Base-Backbone interact. energy: -0.156
local terms energy: -129.165916
where:
bonds (distance) C4'-P energy: -15.366
bonds (distance) P-C4' energy: -22.590
flat angles C4'-P-C4' energy: -30.436
flat angles P-C4'-P energy: -21.855
tors. eta vs tors. theta energy: -38.919
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: 9, replica: 10
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -436.629122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.629122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.190612 (E_RNA)
where:
Base-Base interactions energy: -318.528
where: short stacking energy: -111.477
Base-Backbone interact. energy: 1.182
local terms energy: -120.845216
where:
bonds (distance) C4'-P energy: -15.029
bonds (distance) P-C4' energy: -16.722
flat angles C4'-P-C4' energy: -29.001
flat angles P-C4'-P energy: -20.932
tors. eta vs tors. theta energy: -39.161
Dist. restrs. and SS energy: 1.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -415.352710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.352710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.291340 (E_RNA)
where:
Base-Base interactions energy: -302.563
where: short stacking energy: -110.805
Base-Backbone interact. energy: -1.115
local terms energy: -115.613950
where:
bonds (distance) C4'-P energy: -25.111
bonds (distance) P-C4' energy: -15.737
flat angles C4'-P-C4' energy: -22.857
flat angles P-C4'-P energy: -20.323
tors. eta vs tors. theta energy: -31.586
Dist. restrs. and SS energy: 3.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -558.827306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.827306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.062485 (E_RNA)
where:
Base-Base interactions energy: -394.719
where: short stacking energy: -157.525
Base-Backbone interact. energy: -0.000
local terms energy: -164.342811
where:
bonds (distance) C4'-P energy: -28.193
bonds (distance) P-C4' energy: -30.705
flat angles C4'-P-C4' energy: -33.349
flat angles P-C4'-P energy: -25.282
tors. eta vs tors. theta energy: -46.813
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: 7
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -548.897752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.897752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.041763 (E_RNA)
where:
Base-Base interactions energy: -389.432
where: short stacking energy: -148.455
Base-Backbone interact. energy: -0.121
local terms energy: -160.423576
where:
bonds (distance) C4'-P energy: -28.022
bonds (distance) P-C4' energy: -26.799
flat angles C4'-P-C4' energy: -31.790
flat angles P-C4'-P energy: -25.964
tors. eta vs tors. theta energy: -47.848
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -534.342291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.342291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.818173 (E_RNA)
where:
Base-Base interactions energy: -378.810
where: short stacking energy: -147.040
Base-Backbone interact. energy: -0.001
local terms energy: -156.006440
where:
bonds (distance) C4'-P energy: -21.836
bonds (distance) P-C4' energy: -27.910
flat angles C4'-P-C4' energy: -31.402
flat angles P-C4'-P energy: -26.584
tors. eta vs tors. theta energy: -48.275
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: 147
Temperature: 1.050000
Total energy: -529.055495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.055495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.699123 (E_RNA)
where:
Base-Base interactions energy: -372.895
where: short stacking energy: -150.074
Base-Backbone interact. energy: 0.261
local terms energy: -158.445177
where:
bonds (distance) C4'-P energy: -27.409
bonds (distance) P-C4' energy: -28.215
flat angles C4'-P-C4' energy: -30.242
flat angles P-C4'-P energy: -25.539
tors. eta vs tors. theta energy: -47.040
Dist. restrs. and SS energy: 0.644 (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: 2
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -519.630712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.630712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.905321 (E_RNA)
where:
Base-Base interactions energy: -365.503
where: short stacking energy: -136.700
Base-Backbone interact. energy: -0.004
local terms energy: -154.398177
where:
bonds (distance) C4'-P energy: -30.062
bonds (distance) P-C4' energy: -27.332
flat angles C4'-P-C4' energy: -30.964
flat angles P-C4'-P energy: -20.516
tors. eta vs tors. theta energy: -45.524
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: 4
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -493.486000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.486000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.780787 (E_RNA)
where:
Base-Base interactions energy: -366.973
where: short stacking energy: -141.454
Base-Backbone interact. energy: -0.080
local terms energy: -127.171026
where:
bonds (distance) C4'-P energy: -19.747
bonds (distance) P-C4' energy: -22.763
flat angles C4'-P-C4' energy: -27.748
flat angles P-C4'-P energy: -16.253
tors. eta vs tors. theta energy: -40.659
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -507.884309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.884309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.139163 (E_RNA)
where:
Base-Base interactions energy: -367.493
where: short stacking energy: -135.473
Base-Backbone interact. energy: -0.596
local terms energy: -140.049848
where:
bonds (distance) C4'-P energy: -17.524
bonds (distance) P-C4' energy: -29.510
flat angles C4'-P-C4' energy: -29.662
flat angles P-C4'-P energy: -21.806
tors. eta vs tors. theta energy: -41.548
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: 8, replica: 9
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -502.469762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.469762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.731643 (E_RNA)
where:
Base-Base interactions energy: -367.130
where: short stacking energy: -143.770
Base-Backbone interact. energy: -0.002
local terms energy: -135.599448
where:
bonds (distance) C4'-P energy: -28.506
bonds (distance) P-C4' energy: -15.925
flat angles C4'-P-C4' energy: -25.322
flat angles P-C4'-P energy: -20.275
tors. eta vs tors. theta energy: -45.571
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: 9, replica: 10
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -451.956488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.956488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.798373 (E_RNA)
where:
Base-Base interactions energy: -326.271
where: short stacking energy: -120.098
Base-Backbone interact. energy: 0.821
local terms energy: -130.348588
where:
bonds (distance) C4'-P energy: -25.762
bonds (distance) P-C4' energy: -33.002
flat angles C4'-P-C4' energy: -20.384
flat angles P-C4'-P energy: -19.799
tors. eta vs tors. theta energy: -31.400
Dist. restrs. and SS energy: 3.842 (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: 147
Temperature: 1.350000
Total energy: -423.158190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.158190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.324925 (E_RNA)
where:
Base-Base interactions energy: -306.609
where: short stacking energy: -105.913
Base-Backbone interact. energy: -1.643
local terms energy: -117.073813
where:
bonds (distance) C4'-P energy: -20.557
bonds (distance) P-C4' energy: -19.114
flat angles C4'-P-C4' energy: -28.480
flat angles P-C4'-P energy: -17.175
tors. eta vs tors. theta energy: -31.747
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: 1
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -549.579964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.579964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.781473 (E_RNA)
where:
Base-Base interactions energy: -388.532
where: short stacking energy: -146.241
Base-Backbone interact. energy: -0.634
local terms energy: -160.614803
where:
bonds (distance) C4'-P energy: -27.667
bonds (distance) P-C4' energy: -29.510
flat angles C4'-P-C4' energy: -29.301
flat angles P-C4'-P energy: -23.850
tors. eta vs tors. theta energy: -50.287
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: 7
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -539.921538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.921538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.110996 (E_RNA)
where:
Base-Base interactions energy: -386.768
where: short stacking energy: -144.338
Base-Backbone interact. energy: -0.232
local terms energy: -153.110860
where:
bonds (distance) C4'-P energy: -28.673
bonds (distance) P-C4' energy: -25.144
flat angles C4'-P-C4' energy: -32.121
flat angles P-C4'-P energy: -21.543
tors. eta vs tors. theta energy: -45.630
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: 3, replica: 5
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -540.785313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.785313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.971377 (E_RNA)
where:
Base-Base interactions energy: -383.951
where: short stacking energy: -149.124
Base-Backbone interact. energy: -0.008
local terms energy: -157.012062
where:
bonds (distance) C4'-P energy: -27.769
bonds (distance) P-C4' energy: -24.592
flat angles C4'-P-C4' energy: -33.768
flat angles P-C4'-P energy: -23.630
tors. eta vs tors. theta energy: -47.252
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: 4, replica: 8
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -530.786078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.786078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.837315 (E_RNA)
where:
Base-Base interactions energy: -377.084
where: short stacking energy: -141.448
Base-Backbone interact. energy: 0.373
local terms energy: -154.227442
where:
bonds (distance) C4'-P energy: -24.312
bonds (distance) P-C4' energy: -29.098
flat angles C4'-P-C4' energy: -29.695
flat angles P-C4'-P energy: -24.374
tors. eta vs tors. theta energy: -46.748
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -518.661571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.661571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.052877 (E_RNA)
where:
Base-Base interactions energy: -375.446
where: short stacking energy: -144.840
Base-Backbone interact. energy: -0.143
local terms energy: -143.833959
where:
bonds (distance) C4'-P energy: -19.881
bonds (distance) P-C4' energy: -28.283
flat angles C4'-P-C4' energy: -31.752
flat angles P-C4'-P energy: -19.776
tors. eta vs tors. theta energy: -44.142
Dist. restrs. and SS energy: 0.391 (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: 4
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -490.984038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.984038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.519555 (E_RNA)
where:
Base-Base interactions energy: -353.823
where: short stacking energy: -131.046
Base-Backbone interact. energy: -1.320
local terms energy: -136.376661
where:
bonds (distance) C4'-P energy: -21.315
bonds (distance) P-C4' energy: -22.948
flat angles C4'-P-C4' energy: -32.548
flat angles P-C4'-P energy: -17.497
tors. eta vs tors. theta energy: -42.069
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -507.630515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.630515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.889020 (E_RNA)
where:
Base-Base interactions energy: -363.805
where: short stacking energy: -136.696
Base-Backbone interact. energy: -0.868
local terms energy: -143.215624
where:
bonds (distance) C4'-P energy: -28.176
bonds (distance) P-C4' energy: -28.330
flat angles C4'-P-C4' energy: -26.336
flat angles P-C4'-P energy: -20.955
tors. eta vs tors. theta energy: -39.419
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: 148
Temperature: 1.250000
Total energy: -511.440173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.440173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.945911 (E_RNA)
where:
Base-Base interactions energy: -366.995
where: short stacking energy: -137.727
Base-Backbone interact. energy: -0.001
local terms energy: -144.949874
where:
bonds (distance) C4'-P energy: -24.435
bonds (distance) P-C4' energy: -24.205
flat angles C4'-P-C4' energy: -32.754
flat angles P-C4'-P energy: -21.097
tors. eta vs tors. theta energy: -42.459
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: 9, replica: 10
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -418.250992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.250992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.170074 (E_RNA)
where:
Base-Base interactions energy: -303.198
where: short stacking energy: -111.850
Base-Backbone interact. energy: 1.506
local terms energy: -123.478164
where:
bonds (distance) C4'-P energy: -25.441
bonds (distance) P-C4' energy: -23.913
flat angles C4'-P-C4' energy: -24.987
flat angles P-C4'-P energy: -18.217
tors. eta vs tors. theta energy: -30.919
Dist. restrs. and SS energy: 6.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -437.385520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.385520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.094285 (E_RNA)
where:
Base-Base interactions energy: -300.892
where: short stacking energy: -108.246
Base-Backbone interact. energy: -1.661
local terms energy: -136.540462
where:
bonds (distance) C4'-P energy: -24.222
bonds (distance) P-C4' energy: -34.633
flat angles C4'-P-C4' energy: -26.063
flat angles P-C4'-P energy: -16.009
tors. eta vs tors. theta energy: -35.614
Dist. restrs. and SS energy: 1.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -563.407925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.407925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.651290 (E_RNA)
where:
Base-Base interactions energy: -401.359
where: short stacking energy: -157.061
Base-Backbone interact. energy: -0.292
local terms energy: -162.000570
where:
bonds (distance) C4'-P energy: -24.748
bonds (distance) P-C4' energy: -28.040
flat angles C4'-P-C4' energy: -33.371
flat angles P-C4'-P energy: -26.218
tors. eta vs tors. theta energy: -49.624
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: 5
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -549.109520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.109520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.237694 (E_RNA)
where:
Base-Base interactions energy: -390.610
where: short stacking energy: -146.454
Base-Backbone interact. energy: -0.260
local terms energy: -158.368393
where:
bonds (distance) C4'-P energy: -24.761
bonds (distance) P-C4' energy: -28.874
flat angles C4'-P-C4' energy: -34.938
flat angles P-C4'-P energy: -26.559
tors. eta vs tors. theta energy: -43.236
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: 3, replica: 7
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -541.215094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.215094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.333126 (E_RNA)
where:
Base-Base interactions energy: -389.233
where: short stacking energy: -148.003
Base-Backbone interact. energy: -0.003
local terms energy: -152.097393
where:
bonds (distance) C4'-P energy: -27.539
bonds (distance) P-C4' energy: -23.149
flat angles C4'-P-C4' energy: -30.604
flat angles P-C4'-P energy: -26.064
tors. eta vs tors. theta energy: -44.742
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: 4, replica: 8
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -528.450745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.450745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.565052 (E_RNA)
where:
Base-Base interactions energy: -372.178
where: short stacking energy: -145.670
Base-Backbone interact. energy: -0.226
local terms energy: -156.161068
where:
bonds (distance) C4'-P energy: -25.646
bonds (distance) P-C4' energy: -26.345
flat angles C4'-P-C4' energy: -31.051
flat angles P-C4'-P energy: -23.794
tors. eta vs tors. theta energy: -49.325
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: 5, replica: 2
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -528.716683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.716683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.935974 (E_RNA)
where:
Base-Base interactions energy: -388.435
where: short stacking energy: -145.361
Base-Backbone interact. energy: -0.003
local terms energy: -140.497747
where:
bonds (distance) C4'-P energy: -23.050
bonds (distance) P-C4' energy: -26.821
flat angles C4'-P-C4' energy: -26.183
flat angles P-C4'-P energy: -23.037
tors. eta vs tors. theta energy: -41.406
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: 6, replica: 9
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -515.432402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.432402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.032463 (E_RNA)
where:
Base-Base interactions energy: -368.787
where: short stacking energy: -146.250
Base-Backbone interact. energy: -0.035
local terms energy: -147.209854
where:
bonds (distance) C4'-P energy: -30.532
bonds (distance) P-C4' energy: -20.745
flat angles C4'-P-C4' energy: -30.294
flat angles P-C4'-P energy: -17.409
tors. eta vs tors. theta energy: -48.230
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -487.027009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.027009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.732015 (E_RNA)
where:
Base-Base interactions energy: -355.457
where: short stacking energy: -132.486
Base-Backbone interact. energy: -0.640
local terms energy: -133.677218
where:
bonds (distance) C4'-P energy: -24.135
bonds (distance) P-C4' energy: -26.185
flat angles C4'-P-C4' energy: -29.251
flat angles P-C4'-P energy: -11.454
tors. eta vs tors. theta energy: -42.652
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.043 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -491.006563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.006563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.278871 (E_RNA)
where:
Base-Base interactions energy: -347.133
where: short stacking energy: -130.300
Base-Backbone interact. energy: -0.128
local terms energy: -144.017506
where:
bonds (distance) C4'-P energy: -24.895
bonds (distance) P-C4' energy: -28.426
flat angles C4'-P-C4' energy: -30.027
flat angles P-C4'-P energy: -19.462
tors. eta vs tors. theta energy: -41.208
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: 10
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -420.800370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.800370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.992321 (E_RNA)
where:
Base-Base interactions energy: -313.428
where: short stacking energy: -115.566
Base-Backbone interact. energy: -0.777
local terms energy: -107.787890
where:
bonds (distance) C4'-P energy: -22.617
bonds (distance) P-C4' energy: -20.777
flat angles C4'-P-C4' energy: -21.998
flat angles P-C4'-P energy: -13.536
tors. eta vs tors. theta energy: -28.860
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -441.552515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.552515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.102263 (E_RNA)
where:
Base-Base interactions energy: -334.545
where: short stacking energy: -118.918
Base-Backbone interact. energy: 1.351
local terms energy: -108.908213
where:
bonds (distance) C4'-P energy: -12.646
bonds (distance) P-C4' energy: -11.015
flat angles C4'-P-C4' energy: -29.733
flat angles P-C4'-P energy: -17.193
tors. eta vs tors. theta energy: -38.322
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: 1, replica: 5
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -558.541445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.541445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.617437 (E_RNA)
where:
Base-Base interactions energy: -393.247
where: short stacking energy: -143.200
Base-Backbone interact. energy: -0.081
local terms energy: -165.288642
where:
bonds (distance) C4'-P energy: -33.467
bonds (distance) P-C4' energy: -29.032
flat angles C4'-P-C4' energy: -35.029
flat angles P-C4'-P energy: -25.315
tors. eta vs tors. theta energy: -42.445
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: 2, replica: 1
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -541.732472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.732472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.097987 (E_RNA)
where:
Base-Base interactions energy: -387.482
where: short stacking energy: -150.307
Base-Backbone interact. energy: -0.204
local terms energy: -154.411658
where:
bonds (distance) C4'-P energy: -27.125
bonds (distance) P-C4' energy: -30.175
flat angles C4'-P-C4' energy: -31.016
flat angles P-C4'-P energy: -18.015
tors. eta vs tors. theta energy: -48.081
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -549.446011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.446011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.545604 (E_RNA)
where:
Base-Base interactions energy: -395.561
where: short stacking energy: -153.747
Base-Backbone interact. energy: -0.000
local terms energy: -153.984060
where:
bonds (distance) C4'-P energy: -24.806
bonds (distance) P-C4' energy: -26.505
flat angles C4'-P-C4' energy: -28.753
flat angles P-C4'-P energy: -24.613
tors. eta vs tors. theta energy: -49.306
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: 4, replica: 8
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -530.444236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.444236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.666205 (E_RNA)
where:
Base-Base interactions energy: -377.433
where: short stacking energy: -140.492
Base-Backbone interact. energy: -0.150
local terms energy: -153.144238
where:
bonds (distance) C4'-P energy: -30.178
bonds (distance) P-C4' energy: -26.689
flat angles C4'-P-C4' energy: -30.089
flat angles P-C4'-P energy: -22.441
tors. eta vs tors. theta energy: -43.747
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -514.291057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.291057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.945274 (E_RNA)
where:
Base-Base interactions energy: -363.951
where: short stacking energy: -140.432
Base-Backbone interact. energy: -0.103
local terms energy: -150.891757
where:
bonds (distance) C4'-P energy: -22.621
bonds (distance) P-C4' energy: -29.309
flat angles C4'-P-C4' energy: -32.397
flat angles P-C4'-P energy: -23.849
tors. eta vs tors. theta energy: -42.716
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: 150
Temperature: 1.150000
Total energy: -511.730869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.730869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.126660 (E_RNA)
where:
Base-Base interactions energy: -357.254
where: short stacking energy: -133.787
Base-Backbone interact. energy: -0.001
local terms energy: -154.871296
where:
bonds (distance) C4'-P energy: -23.212
bonds (distance) P-C4' energy: -31.345
flat angles C4'-P-C4' energy: -29.462
flat angles P-C4'-P energy: -23.503
tors. eta vs tors. theta energy: -47.349
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: 3
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -499.185965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.185965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.591098 (E_RNA)
where:
Base-Base interactions energy: -366.140
where: short stacking energy: -133.786
Base-Backbone interact. energy: -0.020
local terms energy: -133.430507
where:
bonds (distance) C4'-P energy: -23.439
bonds (distance) P-C4' energy: -20.983
flat angles C4'-P-C4' energy: -24.354
flat angles P-C4'-P energy: -21.245
tors. eta vs tors. theta energy: -43.409
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -487.574603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.574603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.900355 (E_RNA)
where:
Base-Base interactions energy: -355.820
where: short stacking energy: -133.169
Base-Backbone interact. energy: -0.049
local terms energy: -132.729672
where:
bonds (distance) C4'-P energy: -17.686
bonds (distance) P-C4' energy: -26.605
flat angles C4'-P-C4' energy: -25.002
flat angles P-C4'-P energy: -20.205
tors. eta vs tors. theta energy: -43.231
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -451.919159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.919159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.686430 (E_RNA)
where:
Base-Base interactions energy: -322.913
where: short stacking energy: -123.200
Base-Backbone interact. energy: 6.134
local terms energy: -135.907302
where:
bonds (distance) C4'-P energy: -24.967
bonds (distance) P-C4' energy: -21.970
flat angles C4'-P-C4' energy: -31.501
flat angles P-C4'-P energy: -18.388
tors. eta vs tors. theta energy: -39.081
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -423.030047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.030047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.317612 (E_RNA)
where:
Base-Base interactions energy: -309.582
where: short stacking energy: -110.620
Base-Backbone interact. energy: -0.536
local terms energy: -116.199696
where:
bonds (distance) C4'-P energy: -15.675
bonds (distance) P-C4' energy: -21.840
flat angles C4'-P-C4' energy: -27.641
flat angles P-C4'-P energy: -19.729
tors. eta vs tors. theta energy: -31.315
Dist. restrs. and SS energy: 3.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -558.152005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.152005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.165596 (E_RNA)
where:
Base-Base interactions energy: -405.123
where: short stacking energy: -153.027
Base-Backbone interact. energy: -0.133
local terms energy: -152.910078
where:
bonds (distance) C4'-P energy: -24.018
bonds (distance) P-C4' energy: -24.930
flat angles C4'-P-C4' energy: -34.361
flat angles P-C4'-P energy: -23.523
tors. eta vs tors. theta energy: -46.077
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -547.620454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.620454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.709578 (E_RNA)
where:
Base-Base interactions energy: -382.307
where: short stacking energy: -139.298
Base-Backbone interact. energy: -0.049
local terms energy: -165.353484
where:
bonds (distance) C4'-P energy: -27.584
bonds (distance) P-C4' energy: -31.226
flat angles C4'-P-C4' energy: -32.185
flat angles P-C4'-P energy: -26.247
tors. eta vs tors. theta energy: -48.111
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -545.062717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.062717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.415734 (E_RNA)
where:
Base-Base interactions energy: -388.339
where: short stacking energy: -149.171
Base-Backbone interact. energy: -0.000
local terms energy: -158.531570
where:
bonds (distance) C4'-P energy: -31.615
bonds (distance) P-C4' energy: -23.005
flat angles C4'-P-C4' energy: -36.349
flat angles P-C4'-P energy: -21.202
tors. eta vs tors. theta energy: -46.360
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -525.225289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.225289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.560477 (E_RNA)
where:
Base-Base interactions energy: -375.255
where: short stacking energy: -146.412
Base-Backbone interact. energy: -0.002
local terms energy: -150.303681
where:
bonds (distance) C4'-P energy: -25.568
bonds (distance) P-C4' energy: -20.050
flat angles C4'-P-C4' energy: -34.386
flat angles P-C4'-P energy: -23.846
tors. eta vs tors. theta energy: -46.454
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: 8
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -529.352803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.352803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.594809 (E_RNA)
where:
Base-Base interactions energy: -378.104
where: short stacking energy: -145.919
Base-Backbone interact. energy: -0.172
local terms energy: -153.366043
where:
bonds (distance) C4'-P energy: -25.878
bonds (distance) P-C4' energy: -22.940
flat angles C4'-P-C4' energy: -34.369
flat angles P-C4'-P energy: -23.037
tors. eta vs tors. theta energy: -47.142
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.047 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -510.200929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.200929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.676261 (E_RNA)
where:
Base-Base interactions energy: -363.655
where: short stacking energy: -139.514
Base-Backbone interact. energy: -0.074
local terms energy: -147.030424
where:
bonds (distance) C4'-P energy: -26.907
bonds (distance) P-C4' energy: -24.605
flat angles C4'-P-C4' energy: -30.241
flat angles P-C4'-P energy: -24.372
tors. eta vs tors. theta energy: -40.905
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -498.064494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.064494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.237988 (E_RNA)
where:
Base-Base interactions energy: -361.110
where: short stacking energy: -134.602
Base-Backbone interact. energy: -0.333
local terms energy: -136.795458
where:
bonds (distance) C4'-P energy: -23.172
bonds (distance) P-C4' energy: -28.987
flat angles C4'-P-C4' energy: -21.084
flat angles P-C4'-P energy: -19.617
tors. eta vs tors. theta energy: -43.937
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: 8, replica: 4
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -493.377934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.377934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.611002 (E_RNA)
where:
Base-Base interactions energy: -361.416
where: short stacking energy: -141.503
Base-Backbone interact. energy: -0.005
local terms energy: -132.189637
where:
bonds (distance) C4'-P energy: -17.711
bonds (distance) P-C4' energy: -26.596
flat angles C4'-P-C4' energy: -20.713
flat angles P-C4'-P energy: -22.343
tors. eta vs tors. theta energy: -44.826
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: 9, replica: 6
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -441.722793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.722793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.661436 (E_RNA)
where:
Base-Base interactions energy: -327.204
where: short stacking energy: -124.046
Base-Backbone interact. energy: 0.411
local terms energy: -119.867815
where:
bonds (distance) C4'-P energy: -19.868
bonds (distance) P-C4' energy: -17.188
flat angles C4'-P-C4' energy: -25.055
flat angles P-C4'-P energy: -20.520
tors. eta vs tors. theta energy: -37.237
Dist. restrs. and SS energy: 4.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -442.429194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.429194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.011911 (E_RNA)
where:
Base-Base interactions energy: -323.402
where: short stacking energy: -120.647
Base-Backbone interact. energy: 0.029
local terms energy: -123.639545
where:
bonds (distance) C4'-P energy: -24.145
bonds (distance) P-C4' energy: -17.635
flat angles C4'-P-C4' energy: -28.407
flat angles P-C4'-P energy: -20.128
tors. eta vs tors. theta energy: -33.324
Dist. restrs. and SS energy: 4.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -545.014057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.014057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.359381 (E_RNA)
where:
Base-Base interactions energy: -380.162
where: short stacking energy: -147.500
Base-Backbone interact. energy: 0.158
local terms energy: -165.905934
where:
bonds (distance) C4'-P energy: -31.994
bonds (distance) P-C4' energy: -30.239
flat angles C4'-P-C4' energy: -32.365
flat angles P-C4'-P energy: -25.410
tors. eta vs tors. theta energy: -45.898
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -543.871529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.871529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.152422 (E_RNA)
where:
Base-Base interactions energy: -388.109
where: short stacking energy: -148.966
Base-Backbone interact. energy: -0.086
local terms energy: -155.957796
where:
bonds (distance) C4'-P energy: -28.143
bonds (distance) P-C4' energy: -25.821
flat angles C4'-P-C4' energy: -31.881
flat angles P-C4'-P energy: -24.486
tors. eta vs tors. theta energy: -45.625
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -532.440064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.440064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.740008 (E_RNA)
where:
Base-Base interactions energy: -379.334
where: short stacking energy: -145.431
Base-Backbone interact. energy: -0.019
local terms energy: -153.387360
where:
bonds (distance) C4'-P energy: -26.934
bonds (distance) P-C4' energy: -25.842
flat angles C4'-P-C4' energy: -33.665
flat angles P-C4'-P energy: -22.588
tors. eta vs tors. theta energy: -44.359
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -532.697804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.697804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.904117 (E_RNA)
where:
Base-Base interactions energy: -378.442
where: short stacking energy: -146.596
Base-Backbone interact. energy: -0.240
local terms energy: -154.352350
where:
bonds (distance) C4'-P energy: -25.946
bonds (distance) P-C4' energy: -27.925
flat angles C4'-P-C4' energy: -33.484
flat angles P-C4'-P energy: -19.413
tors. eta vs tors. theta energy: -47.584
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -528.511802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.511802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.646324 (E_RNA)
where:
Base-Base interactions energy: -371.436
where: short stacking energy: -144.637
Base-Backbone interact. energy: -0.000
local terms energy: -158.683734
where:
bonds (distance) C4'-P energy: -26.262
bonds (distance) P-C4' energy: -26.655
flat angles C4'-P-C4' energy: -31.637
flat angles P-C4'-P energy: -27.814
tors. eta vs tors. theta energy: -46.316
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -507.234989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.234989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.707704 (E_RNA)
where:
Base-Base interactions energy: -378.850
where: short stacking energy: -148.686
Base-Backbone interact. energy: -0.613
local terms energy: -128.244675
where:
bonds (distance) C4'-P energy: -21.635
bonds (distance) P-C4' energy: -24.465
flat angles C4'-P-C4' energy: -22.053
flat angles P-C4'-P energy: -15.634
tors. eta vs tors. theta energy: -44.458
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -503.493382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.493382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.655476 (E_RNA)
where:
Base-Base interactions energy: -364.834
where: short stacking energy: -137.240
Base-Backbone interact. energy: 2.460
local terms energy: -144.741082
where:
bonds (distance) C4'-P energy: -25.580
bonds (distance) P-C4' energy: -28.226
flat angles C4'-P-C4' energy: -28.605
flat angles P-C4'-P energy: -18.810
tors. eta vs tors. theta energy: -43.519
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.460 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -505.629606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.629606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.901350 (E_RNA)
where:
Base-Base interactions energy: -363.668
where: short stacking energy: -140.663
Base-Backbone interact. energy: -0.178
local terms energy: -142.055350
where:
bonds (distance) C4'-P energy: -24.752
bonds (distance) P-C4' energy: -25.882
flat angles C4'-P-C4' energy: -26.329
flat angles P-C4'-P energy: -19.228
tors. eta vs tors. theta energy: -45.865
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: 10
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -449.563133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.563133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.941786 (E_RNA)
where:
Base-Base interactions energy: -326.690
where: short stacking energy: -115.092
Base-Backbone interact. energy: 0.777
local terms energy: -126.028459
where:
bonds (distance) C4'-P energy: -23.935
bonds (distance) P-C4' energy: -19.163
flat angles C4'-P-C4' energy: -27.822
flat angles P-C4'-P energy: -20.034
tors. eta vs tors. theta energy: -35.074
Dist. restrs. and SS energy: 2.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -436.258423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.258423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.408368 (E_RNA)
where:
Base-Base interactions energy: -326.297
where: short stacking energy: -117.399
Base-Backbone interact. energy: -1.079
local terms energy: -110.032871
where:
bonds (distance) C4'-P energy: -15.293
bonds (distance) P-C4' energy: -23.474
flat angles C4'-P-C4' energy: -23.390
flat angles P-C4'-P energy: -11.343
tors. eta vs tors. theta energy: -36.533
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -550.611452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.611452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.762233 (E_RNA)
where:
Base-Base interactions energy: -397.965
where: short stacking energy: -159.065
Base-Backbone interact. energy: -0.004
local terms energy: -156.172788
where:
bonds (distance) C4'-P energy: -27.934
bonds (distance) P-C4' energy: -27.258
flat angles C4'-P-C4' energy: -29.584
flat angles P-C4'-P energy: -25.077
tors. eta vs tors. theta energy: -46.319
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.380 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -546.939202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.939202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.976076 (E_RNA)
where:
Base-Base interactions energy: -391.963
where: short stacking energy: -149.546
Base-Backbone interact. energy: -0.001
local terms energy: -155.157485
where:
bonds (distance) C4'-P energy: -26.599
bonds (distance) P-C4' energy: -22.696
flat angles C4'-P-C4' energy: -32.440
flat angles P-C4'-P energy: -26.467
tors. eta vs tors. theta energy: -46.955
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -537.080201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.080201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.315885 (E_RNA)
where:
Base-Base interactions energy: -388.728
where: short stacking energy: -142.600
Base-Backbone interact. energy: -0.036
local terms energy: -148.879760
where:
bonds (distance) C4'-P energy: -22.562
bonds (distance) P-C4' energy: -27.657
flat angles C4'-P-C4' energy: -28.824
flat angles P-C4'-P energy: -27.461
tors. eta vs tors. theta energy: -42.376
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -542.301635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.301635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.720994 (E_RNA)
where:
Base-Base interactions energy: -387.324
where: short stacking energy: -149.447
Base-Backbone interact. energy: -0.239
local terms energy: -155.158491
where:
bonds (distance) C4'-P energy: -23.273
bonds (distance) P-C4' energy: -28.656
flat angles C4'-P-C4' energy: -30.850
flat angles P-C4'-P energy: -25.265
tors. eta vs tors. theta energy: -47.115
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: 8
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -515.527662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.527662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.860849 (E_RNA)
where:
Base-Base interactions energy: -361.307
where: short stacking energy: -135.269
Base-Backbone interact. energy: -0.098
local terms energy: -154.456600
where:
bonds (distance) C4'-P energy: -27.709
bonds (distance) P-C4' energy: -26.985
flat angles C4'-P-C4' energy: -31.950
flat angles P-C4'-P energy: -22.871
tors. eta vs tors. theta energy: -44.942
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: 4
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -526.153449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.153449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.271365 (E_RNA)
where:
Base-Base interactions energy: -370.110
where: short stacking energy: -135.629
Base-Backbone interact. energy: 2.696
local terms energy: -159.005653
where:
bonds (distance) C4'-P energy: -25.508
bonds (distance) P-C4' energy: -32.402
flat angles C4'-P-C4' energy: -32.829
flat angles P-C4'-P energy: -19.503
tors. eta vs tors. theta energy: -48.765
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -503.618765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.618765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.101709 (E_RNA)
where:
Base-Base interactions energy: -370.394
where: short stacking energy: -137.699
Base-Backbone interact. energy: 0.306
local terms energy: -134.014279
where:
bonds (distance) C4'-P energy: -21.615
bonds (distance) P-C4' energy: -24.074
flat angles C4'-P-C4' energy: -28.304
flat angles P-C4'-P energy: -18.688
tors. eta vs tors. theta energy: -41.333
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: 8, replica: 3
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -496.635459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.635459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.186162 (E_RNA)
where:
Base-Base interactions energy: -353.213
where: short stacking energy: -135.525
Base-Backbone interact. energy: 0.266
local terms energy: -144.239461
where:
bonds (distance) C4'-P energy: -25.561
bonds (distance) P-C4' energy: -26.537
flat angles C4'-P-C4' energy: -28.773
flat angles P-C4'-P energy: -21.062
tors. eta vs tors. theta energy: -42.307
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: 10
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -439.977942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.977942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.572890 (E_RNA)
where:
Base-Base interactions energy: -320.627
where: short stacking energy: -114.967
Base-Backbone interact. energy: -0.397
local terms energy: -119.548759
where:
bonds (distance) C4'-P energy: -21.466
bonds (distance) P-C4' energy: -23.886
flat angles C4'-P-C4' energy: -22.976
flat angles P-C4'-P energy: -19.669
tors. eta vs tors. theta energy: -31.551
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -412.986780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.986780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.997087 (E_RNA)
where:
Base-Base interactions energy: -309.036
where: short stacking energy: -114.384
Base-Backbone interact. energy: -0.650
local terms energy: -106.311285
where:
bonds (distance) C4'-P energy: -22.558
bonds (distance) P-C4' energy: -20.225
flat angles C4'-P-C4' energy: -19.433
flat angles P-C4'-P energy: -15.852
tors. eta vs tors. theta energy: -28.242
Dist. restrs. and SS energy: 3.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -562.247754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.247754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.495286 (E_RNA)
where:
Base-Base interactions energy: -393.403
where: short stacking energy: -153.104
Base-Backbone interact. energy: -0.031
local terms energy: -169.061944
where:
bonds (distance) C4'-P energy: -27.853
bonds (distance) P-C4' energy: -29.059
flat angles C4'-P-C4' energy: -33.251
flat angles P-C4'-P energy: -27.357
tors. eta vs tors. theta energy: -51.541
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -550.415918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.415918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.745056 (E_RNA)
where:
Base-Base interactions energy: -386.242
where: short stacking energy: -147.830
Base-Backbone interact. energy: -0.003
local terms energy: -164.500525
where:
bonds (distance) C4'-P energy: -25.936
bonds (distance) P-C4' energy: -29.953
flat angles C4'-P-C4' energy: -34.855
flat angles P-C4'-P energy: -26.055
tors. eta vs tors. theta energy: -47.702
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: 3, replica: 9
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -542.621061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.621061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.679443 (E_RNA)
where:
Base-Base interactions energy: -384.652
where: short stacking energy: -152.577
Base-Backbone interact. energy: -0.122
local terms energy: -158.030579
where:
bonds (distance) C4'-P energy: -27.647
bonds (distance) P-C4' energy: -25.765
flat angles C4'-P-C4' energy: -32.060
flat angles P-C4'-P energy: -28.264
tors. eta vs tors. theta energy: -44.294
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -552.918656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.918656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.197642 (E_RNA)
where:
Base-Base interactions energy: -397.598
where: short stacking energy: -160.776
Base-Backbone interact. energy: -0.284
local terms energy: -155.462093
where:
bonds (distance) C4'-P energy: -28.967
bonds (distance) P-C4' energy: -24.446
flat angles C4'-P-C4' energy: -33.113
flat angles P-C4'-P energy: -18.839
tors. eta vs tors. theta energy: -50.097
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -518.604501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.604501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.973956 (E_RNA)
where:
Base-Base interactions energy: -373.556
where: short stacking energy: -144.255
Base-Backbone interact. energy: -0.167
local terms energy: -145.300121
where:
bonds (distance) C4'-P energy: -17.869
bonds (distance) P-C4' energy: -25.433
flat angles C4'-P-C4' energy: -35.285
flat angles P-C4'-P energy: -20.597
tors. eta vs tors. theta energy: -46.116
Dist. restrs. and SS energy: 0.369 (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: 8
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -514.319083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.319083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.598795 (E_RNA)
where:
Base-Base interactions energy: -364.726
where: short stacking energy: -138.021
Base-Backbone interact. energy: -0.009
local terms energy: -149.864177
where:
bonds (distance) C4'-P energy: -31.038
bonds (distance) P-C4' energy: -26.401
flat angles C4'-P-C4' energy: -31.242
flat angles P-C4'-P energy: -14.630
tors. eta vs tors. theta energy: -46.554
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: 7, replica: 3
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -508.459744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.459744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.570763 (E_RNA)
where:
Base-Base interactions energy: -372.767
where: short stacking energy: -143.157
Base-Backbone interact. energy: -0.015
local terms energy: -135.788978
where:
bonds (distance) C4'-P energy: -17.551
bonds (distance) P-C4' energy: -22.828
flat angles C4'-P-C4' energy: -28.738
flat angles P-C4'-P energy: -19.804
tors. eta vs tors. theta energy: -46.869
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -481.500625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.500625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.722782 (E_RNA)
where:
Base-Base interactions energy: -349.540
where: short stacking energy: -118.959
Base-Backbone interact. energy: -0.440
local terms energy: -131.743009
where:
bonds (distance) C4'-P energy: -21.022
bonds (distance) P-C4' energy: -26.730
flat angles C4'-P-C4' energy: -24.483
flat angles P-C4'-P energy: -20.035
tors. eta vs tors. theta energy: -39.473
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: 9, replica: 10
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -418.663904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.663904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.651795 (E_RNA)
where:
Base-Base interactions energy: -301.833
where: short stacking energy: -98.869
Base-Backbone interact. energy: -0.639
local terms energy: -118.179234
where:
bonds (distance) C4'-P energy: -26.947
bonds (distance) P-C4' energy: -21.017
flat angles C4'-P-C4' energy: -23.306
flat angles P-C4'-P energy: -19.208
tors. eta vs tors. theta energy: -27.701
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: 10, replica: 6
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -448.026457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.026457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.488423 (E_RNA)
where:
Base-Base interactions energy: -324.647
where: short stacking energy: -114.871
Base-Backbone interact. energy: -0.364
local terms energy: -123.477669
where:
bonds (distance) C4'-P energy: -25.518
bonds (distance) P-C4' energy: -14.765
flat angles C4'-P-C4' energy: -28.081
flat angles P-C4'-P energy: -22.100
tors. eta vs tors. theta energy: -33.014
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: 1
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -556.978301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.978301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.567107 (E_RNA)
where:
Base-Base interactions energy: -398.100
where: short stacking energy: -158.561
Base-Backbone interact. energy: 0.855
local terms energy: -160.322047
where:
bonds (distance) C4'-P energy: -30.268
bonds (distance) P-C4' energy: -28.842
flat angles C4'-P-C4' energy: -31.153
flat angles P-C4'-P energy: -22.402
tors. eta vs tors. theta energy: -47.657
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: 9
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -557.362607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.362607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.591343 (E_RNA)
where:
Base-Base interactions energy: -396.254
where: short stacking energy: -158.606
Base-Backbone interact. energy: -0.005
local terms energy: -161.351501
where:
bonds (distance) C4'-P energy: -21.731
bonds (distance) P-C4' energy: -30.645
flat angles C4'-P-C4' energy: -31.876
flat angles P-C4'-P energy: -26.441
tors. eta vs tors. theta energy: -50.659
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -540.669876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.669876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.924326 (E_RNA)
where:
Base-Base interactions energy: -379.287
where: short stacking energy: -150.996
Base-Backbone interact. energy: -0.043
local terms energy: -161.683941
where:
bonds (distance) C4'-P energy: -25.948
bonds (distance) P-C4' energy: -28.470
flat angles C4'-P-C4' energy: -32.641
flat angles P-C4'-P energy: -25.643
tors. eta vs tors. theta energy: -48.982
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -534.218345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.218345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.493743 (E_RNA)
where:
Base-Base interactions energy: -384.203
where: short stacking energy: -146.724
Base-Backbone interact. energy: 0.700
local terms energy: -152.875037
where:
bonds (distance) C4'-P energy: -21.291
bonds (distance) P-C4' energy: -28.125
flat angles C4'-P-C4' energy: -32.511
flat angles P-C4'-P energy: -24.378
tors. eta vs tors. theta energy: -46.570
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.885 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -529.201422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.201422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.502840 (E_RNA)
where:
Base-Base interactions energy: -376.912
where: short stacking energy: -148.146
Base-Backbone interact. energy: -0.004
local terms energy: -152.586556
where:
bonds (distance) C4'-P energy: -19.689
bonds (distance) P-C4' energy: -32.030
flat angles C4'-P-C4' energy: -27.437
flat angles P-C4'-P energy: -25.054
tors. eta vs tors. theta energy: -48.378
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: 6, replica: 3
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -508.525007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.525007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.976283 (E_RNA)
where:
Base-Base interactions energy: -357.802
where: short stacking energy: -136.288
Base-Backbone interact. energy: -0.030
local terms energy: -151.144202
where:
bonds (distance) C4'-P energy: -25.461
bonds (distance) P-C4' energy: -31.418
flat angles C4'-P-C4' energy: -30.781
flat angles P-C4'-P energy: -22.433
tors. eta vs tors. theta energy: -41.051
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -506.921469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.921469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.828150 (E_RNA)
where:
Base-Base interactions energy: -357.070
where: short stacking energy: -142.044
Base-Backbone interact. energy: -0.010
local terms energy: -151.161110
where:
bonds (distance) C4'-P energy: -28.549
bonds (distance) P-C4' energy: -28.060
flat angles C4'-P-C4' energy: -28.048
flat angles P-C4'-P energy: -21.072
tors. eta vs tors. theta energy: -45.432
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -435.597876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.597876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.939257 (E_RNA)
where:
Base-Base interactions energy: -318.622
where: short stacking energy: -111.945
Base-Backbone interact. energy: -0.670
local terms energy: -118.646496
where:
bonds (distance) C4'-P energy: -24.410
bonds (distance) P-C4' energy: -26.391
flat angles C4'-P-C4' energy: -23.202
flat angles P-C4'-P energy: -10.328
tors. eta vs tors. theta energy: -34.316
Dist. restrs. and SS energy: 2.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -495.158367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.158367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.413205 (E_RNA)
where:
Base-Base interactions energy: -360.471
where: short stacking energy: -136.425
Base-Backbone interact. energy: -0.065
local terms energy: -134.877222
where:
bonds (distance) C4'-P energy: -21.623
bonds (distance) P-C4' energy: -26.729
flat angles C4'-P-C4' energy: -27.617
flat angles P-C4'-P energy: -17.897
tors. eta vs tors. theta energy: -41.011
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: 6
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -447.465706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.465706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.250699 (E_RNA)
where:
Base-Base interactions energy: -323.594
where: short stacking energy: -120.608
Base-Backbone interact. energy: -0.639
local terms energy: -124.017552
where:
bonds (distance) C4'-P energy: -24.749
bonds (distance) P-C4' energy: -18.977
flat angles C4'-P-C4' energy: -27.696
flat angles P-C4'-P energy: -14.065
tors. eta vs tors. theta energy: -38.530
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: 1, replica: 1
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -550.552806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.552806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.925561 (E_RNA)
where:
Base-Base interactions energy: -393.197
where: short stacking energy: -154.259
Base-Backbone interact. energy: -0.167
local terms energy: -157.561128
where:
bonds (distance) C4'-P energy: -31.038
bonds (distance) P-C4' energy: -23.911
flat angles C4'-P-C4' energy: -34.116
flat angles P-C4'-P energy: -21.584
tors. eta vs tors. theta energy: -46.912
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -552.549111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.549111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.929150 (E_RNA)
where:
Base-Base interactions energy: -393.677
where: short stacking energy: -151.220
Base-Backbone interact. energy: -0.002
local terms energy: -159.249537
where:
bonds (distance) C4'-P energy: -28.529
bonds (distance) P-C4' energy: -27.371
flat angles C4'-P-C4' energy: -31.434
flat angles P-C4'-P energy: -20.946
tors. eta vs tors. theta energy: -50.970
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -526.866228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.866228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.557779 (E_RNA)
where:
Base-Base interactions energy: -380.127
where: short stacking energy: -145.941
Base-Backbone interact. energy: -0.003
local terms energy: -149.175476
where:
bonds (distance) C4'-P energy: -18.691
bonds (distance) P-C4' energy: -28.980
flat angles C4'-P-C4' energy: -31.508
flat angles P-C4'-P energy: -21.752
tors. eta vs tors. theta energy: -48.244
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -526.325819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.325819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.667485 (E_RNA)
where:
Base-Base interactions energy: -367.484
where: short stacking energy: -148.016
Base-Backbone interact. energy: -0.001
local terms energy: -159.418289
where:
bonds (distance) C4'-P energy: -33.329
bonds (distance) P-C4' energy: -22.588
flat angles C4'-P-C4' energy: -33.597
flat angles P-C4'-P energy: -21.840
tors. eta vs tors. theta energy: -48.064
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -530.635581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.635581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.696441 (E_RNA)
where:
Base-Base interactions energy: -382.486
where: short stacking energy: -147.709
Base-Backbone interact. energy: -0.052
local terms energy: -149.740551
where:
bonds (distance) C4'-P energy: -26.420
bonds (distance) P-C4' energy: -25.538
flat angles C4'-P-C4' energy: -31.641
flat angles P-C4'-P energy: -17.943
tors. eta vs tors. theta energy: -48.199
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -522.866404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.866404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.029092 (E_RNA)
where:
Base-Base interactions energy: -383.170
where: short stacking energy: -154.272
Base-Backbone interact. energy: -0.647
local terms energy: -139.211899
where:
bonds (distance) C4'-P energy: -21.006
bonds (distance) P-C4' energy: -23.065
flat angles C4'-P-C4' energy: -28.361
flat angles P-C4'-P energy: -18.912
tors. eta vs tors. theta energy: -47.869
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: 7, replica: 8
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -506.853246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.853246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.149866 (E_RNA)
where:
Base-Base interactions energy: -364.801
where: short stacking energy: -140.218
Base-Backbone interact. energy: -1.116
local terms energy: -141.428888
where:
bonds (distance) C4'-P energy: -22.356
bonds (distance) P-C4' energy: -26.186
flat angles C4'-P-C4' energy: -27.029
flat angles P-C4'-P energy: -23.461
tors. eta vs tors. theta energy: -42.397
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -444.775404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.775404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.532368 (E_RNA)
where:
Base-Base interactions energy: -321.998
where: short stacking energy: -113.792
Base-Backbone interact. energy: 1.555
local terms energy: -126.089496
where:
bonds (distance) C4'-P energy: -28.049
bonds (distance) P-C4' energy: -23.499
flat angles C4'-P-C4' energy: -26.634
flat angles P-C4'-P energy: -17.272
tors. eta vs tors. theta energy: -30.635
Dist. restrs. and SS energy: 1.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -492.265730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.265730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.558271 (E_RNA)
where:
Base-Base interactions energy: -359.830
where: short stacking energy: -128.409
Base-Backbone interact. energy: -0.054
local terms energy: -132.674054
where:
bonds (distance) C4'-P energy: -24.839
bonds (distance) P-C4' energy: -25.462
flat angles C4'-P-C4' energy: -19.619
flat angles P-C4'-P energy: -21.924
tors. eta vs tors. theta energy: -40.829
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: 10, replica: 6
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -436.962100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.962100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.381138 (E_RNA)
where:
Base-Base interactions energy: -310.510
where: short stacking energy: -116.256
Base-Backbone interact. energy: -0.250
local terms energy: -131.621771
where:
bonds (distance) C4'-P energy: -24.968
bonds (distance) P-C4' energy: -28.951
flat angles C4'-P-C4' energy: -26.937
flat angles P-C4'-P energy: -18.757
tors. eta vs tors. theta energy: -32.009
Dist. restrs. and SS energy: 5.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -559.581205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.581205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.702413 (E_RNA)
where:
Base-Base interactions energy: -394.216
where: short stacking energy: -152.510
Base-Backbone interact. energy: -0.217
local terms energy: -165.269290
where:
bonds (distance) C4'-P energy: -31.699
bonds (distance) P-C4' energy: -29.145
flat angles C4'-P-C4' energy: -34.377
flat angles P-C4'-P energy: -21.332
tors. eta vs tors. theta energy: -48.717
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: 2, replica: 7
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -551.802777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.802777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.066107 (E_RNA)
where:
Base-Base interactions energy: -384.651
where: short stacking energy: -149.605
Base-Backbone interact. energy: -0.365
local terms energy: -167.924045
where:
bonds (distance) C4'-P energy: -28.367
bonds (distance) P-C4' energy: -31.121
flat angles C4'-P-C4' energy: -35.672
flat angles P-C4'-P energy: -24.738
tors. eta vs tors. theta energy: -48.026
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -546.731163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.731163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.072378 (E_RNA)
where:
Base-Base interactions energy: -387.998
where: short stacking energy: -148.050
Base-Backbone interact. energy: -0.002
local terms energy: -159.071759
where:
bonds (distance) C4'-P energy: -27.221
bonds (distance) P-C4' energy: -22.549
flat angles C4'-P-C4' energy: -32.957
flat angles P-C4'-P energy: -25.193
tors. eta vs tors. theta energy: -51.153
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: 4
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -527.438401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.438401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.875491 (E_RNA)
where:
Base-Base interactions energy: -377.839
where: short stacking energy: -142.095
Base-Backbone interact. energy: -0.035
local terms energy: -150.001764
where:
bonds (distance) C4'-P energy: -28.932
bonds (distance) P-C4' energy: -29.982
flat angles C4'-P-C4' energy: -27.810
flat angles P-C4'-P energy: -15.772
tors. eta vs tors. theta energy: -47.506
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -520.268564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.268564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.466847 (E_RNA)
where:
Base-Base interactions energy: -377.971
where: short stacking energy: -145.596
Base-Backbone interact. energy: -0.076
local terms energy: -142.419895
where:
bonds (distance) C4'-P energy: -23.684
bonds (distance) P-C4' energy: -24.316
flat angles C4'-P-C4' energy: -32.875
flat angles P-C4'-P energy: -18.388
tors. eta vs tors. theta energy: -43.157
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: 8
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -518.866972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.866972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.891390 (E_RNA)
where:
Base-Base interactions energy: -359.236
where: short stacking energy: -142.748
Base-Backbone interact. energy: -0.008
local terms energy: -160.648106
where:
bonds (distance) C4'-P energy: -25.242
bonds (distance) P-C4' energy: -27.168
flat angles C4'-P-C4' energy: -33.587
flat angles P-C4'-P energy: -27.578
tors. eta vs tors. theta energy: -47.073
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: 7, replica: 3
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -513.458433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.458433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.513250 (E_RNA)
where:
Base-Base interactions energy: -374.724
where: short stacking energy: -139.628
Base-Backbone interact. energy: -0.001
local terms energy: -138.788872
where:
bonds (distance) C4'-P energy: -20.108
bonds (distance) P-C4' energy: -21.383
flat angles C4'-P-C4' energy: -29.928
flat angles P-C4'-P energy: -22.677
tors. eta vs tors. theta energy: -44.694
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -501.761103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.761103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.894594 (E_RNA)
where:
Base-Base interactions energy: -364.882
where: short stacking energy: -136.866
Base-Backbone interact. energy: -0.080
local terms energy: -136.932234
where:
bonds (distance) C4'-P energy: -18.296
bonds (distance) P-C4' energy: -24.740
flat angles C4'-P-C4' energy: -25.429
flat angles P-C4'-P energy: -23.445
tors. eta vs tors. theta energy: -45.021
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: 9, replica: 10
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -451.713452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.713452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.614978 (E_RNA)
where:
Base-Base interactions energy: -317.624
where: short stacking energy: -116.855
Base-Backbone interact. energy: -0.329
local terms energy: -137.662089
where:
bonds (distance) C4'-P energy: -25.613
bonds (distance) P-C4' energy: -28.156
flat angles C4'-P-C4' energy: -29.215
flat angles P-C4'-P energy: -21.568
tors. eta vs tors. theta energy: -33.110
Dist. restrs. and SS energy: 3.902 (S_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: 157
Temperature: 1.350000
Total energy: -430.068669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.068669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.673195 (E_RNA)
where:
Base-Base interactions energy: -320.079
where: short stacking energy: -113.494
Base-Backbone interact. energy: 1.147
local terms energy: -111.741266
where:
bonds (distance) C4'-P energy: -16.791
bonds (distance) P-C4' energy: -21.114
flat angles C4'-P-C4' energy: -25.676
flat angles P-C4'-P energy: -18.346
tors. eta vs tors. theta energy: -29.814
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: 1, replica: 7
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -560.625469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.625469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.834202 (E_RNA)
where:
Base-Base interactions energy: -390.680
where: short stacking energy: -155.334
Base-Backbone interact. energy: 0.046
local terms energy: -170.423355
where:
bonds (distance) C4'-P energy: -31.005
bonds (distance) P-C4' energy: -26.147
flat angles C4'-P-C4' energy: -36.368
flat angles P-C4'-P energy: -27.140
tors. eta vs tors. theta energy: -49.764
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -548.634160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.634160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.692188 (E_RNA)
where:
Base-Base interactions energy: -392.474
where: short stacking energy: -150.983
Base-Backbone interact. energy: -0.003
local terms energy: -156.214856
where:
bonds (distance) C4'-P energy: -26.095
bonds (distance) P-C4' energy: -30.557
flat angles C4'-P-C4' energy: -30.899
flat angles P-C4'-P energy: -20.677
tors. eta vs tors. theta energy: -47.988
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -546.955526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.955526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.305297 (E_RNA)
where:
Base-Base interactions energy: -386.907
where: short stacking energy: -149.967
Base-Backbone interact. energy: -0.001
local terms energy: -160.397301
where:
bonds (distance) C4'-P energy: -24.588
bonds (distance) P-C4' energy: -29.867
flat angles C4'-P-C4' energy: -31.630
flat angles P-C4'-P energy: -23.797
tors. eta vs tors. theta energy: -50.516
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -535.136412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.136412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.280539 (E_RNA)
where:
Base-Base interactions energy: -379.617
where: short stacking energy: -141.153
Base-Backbone interact. energy: 0.997
local terms energy: -156.660241
where:
bonds (distance) C4'-P energy: -24.440
bonds (distance) P-C4' energy: -28.429
flat angles C4'-P-C4' energy: -30.751
flat angles P-C4'-P energy: -26.262
tors. eta vs tors. theta energy: -46.777
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -528.335083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.335083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.802598 (E_RNA)
where:
Base-Base interactions energy: -376.134
where: short stacking energy: -140.011
Base-Backbone interact. energy: -0.018
local terms energy: -152.650838
where:
bonds (distance) C4'-P energy: -27.825
bonds (distance) P-C4' energy: -23.432
flat angles C4'-P-C4' energy: -35.282
flat angles P-C4'-P energy: -19.118
tors. eta vs tors. theta energy: -46.994
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -516.994853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.994853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.220458 (E_RNA)
where:
Base-Base interactions energy: -372.760
where: short stacking energy: -138.744
Base-Backbone interact. energy: -0.008
local terms energy: -144.452222
where:
bonds (distance) C4'-P energy: -20.998
bonds (distance) P-C4' energy: -24.064
flat angles C4'-P-C4' energy: -30.040
flat angles P-C4'-P energy: -24.202
tors. eta vs tors. theta energy: -45.148
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: 7, replica: 2
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -499.772140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.772140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.955713 (E_RNA)
where:
Base-Base interactions energy: -365.500
where: short stacking energy: -137.854
Base-Backbone interact. energy: -0.224
local terms energy: -134.231774
where:
bonds (distance) C4'-P energy: -24.065
bonds (distance) P-C4' energy: -23.836
flat angles C4'-P-C4' energy: -24.897
flat angles P-C4'-P energy: -18.373
tors. eta vs tors. theta energy: -43.061
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: 8, replica: 3
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -498.654714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.654714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.085284 (E_RNA)
where:
Base-Base interactions energy: -357.016
where: short stacking energy: -141.457
Base-Backbone interact. energy: -0.137
local terms energy: -141.932265
where:
bonds (distance) C4'-P energy: -24.007
bonds (distance) P-C4' energy: -29.439
flat angles C4'-P-C4' energy: -24.915
flat angles P-C4'-P energy: -17.328
tors. eta vs tors. theta energy: -46.243
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -424.193432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.193432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.990721 (E_RNA)
where:
Base-Base interactions energy: -313.671
where: short stacking energy: -104.291
Base-Backbone interact. energy: -1.708
local terms energy: -112.611248
where:
bonds (distance) C4'-P energy: -19.899
bonds (distance) P-C4' energy: -20.195
flat angles C4'-P-C4' energy: -26.880
flat angles P-C4'-P energy: -18.525
tors. eta vs tors. theta energy: -27.113
Dist. restrs. and SS energy: 3.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -416.810471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.810471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.017328 (E_RNA)
where:
Base-Base interactions energy: -297.477
where: short stacking energy: -100.449
Base-Backbone interact. energy: -1.110
local terms energy: -126.429985
where:
bonds (distance) C4'-P energy: -24.699
bonds (distance) P-C4' energy: -22.144
flat angles C4'-P-C4' energy: -29.765
flat angles P-C4'-P energy: -18.926
tors. eta vs tors. theta energy: -30.895
Dist. restrs. and SS energy: 8.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -562.646012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.646012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.029097 (E_RNA)
where:
Base-Base interactions energy: -401.763
where: short stacking energy: -154.995
Base-Backbone interact. energy: -0.165
local terms energy: -161.569180
where:
bonds (distance) C4'-P energy: -27.840
bonds (distance) P-C4' energy: -27.700
flat angles C4'-P-C4' energy: -34.187
flat angles P-C4'-P energy: -23.670
tors. eta vs tors. theta energy: -48.171
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -558.732964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.732964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.964438 (E_RNA)
where:
Base-Base interactions energy: -395.483
where: short stacking energy: -156.777
Base-Backbone interact. energy: -0.006
local terms energy: -163.475593
where:
bonds (distance) C4'-P energy: -26.289
bonds (distance) P-C4' energy: -28.074
flat angles C4'-P-C4' energy: -30.186
flat angles P-C4'-P energy: -27.788
tors. eta vs tors. theta energy: -51.138
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: 3, replica: 9
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -546.915060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.915060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.128215 (E_RNA)
where:
Base-Base interactions energy: -393.788
where: short stacking energy: -148.796
Base-Backbone interact. energy: -0.006
local terms energy: -153.335132
where:
bonds (distance) C4'-P energy: -21.412
bonds (distance) P-C4' energy: -31.400
flat angles C4'-P-C4' energy: -30.161
flat angles P-C4'-P energy: -23.916
tors. eta vs tors. theta energy: -46.446
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: 4, replica: 8
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -538.816094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.816094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.360659 (E_RNA)
where:
Base-Base interactions energy: -378.656
where: short stacking energy: -144.475
Base-Backbone interact. energy: -0.174
local terms energy: -160.531123
where:
bonds (distance) C4'-P energy: -28.773
bonds (distance) P-C4' energy: -27.938
flat angles C4'-P-C4' energy: -33.081
flat angles P-C4'-P energy: -22.848
tors. eta vs tors. theta energy: -47.892
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: 5, replica: 4
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -523.132430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.132430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.365498 (E_RNA)
where:
Base-Base interactions energy: -375.196
where: short stacking energy: -139.385
Base-Backbone interact. energy: -0.013
local terms energy: -149.317508
where:
bonds (distance) C4'-P energy: -25.277
bonds (distance) P-C4' energy: -29.894
flat angles C4'-P-C4' energy: -30.742
flat angles P-C4'-P energy: -17.969
tors. eta vs tors. theta energy: -45.435
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -527.211972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.211972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.339118 (E_RNA)
where:
Base-Base interactions energy: -370.201
where: short stacking energy: -135.910
Base-Backbone interact. energy: 0.897
local terms energy: -158.035389
where:
bonds (distance) C4'-P energy: -30.611
bonds (distance) P-C4' energy: -33.514
flat angles C4'-P-C4' energy: -30.190
flat angles P-C4'-P energy: -18.546
tors. eta vs tors. theta energy: -45.174
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: 5
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -509.785407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.785407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.927282 (E_RNA)
where:
Base-Base interactions energy: -373.979
where: short stacking energy: -140.740
Base-Backbone interact. energy: -0.584
local terms energy: -136.690464
where:
bonds (distance) C4'-P energy: -23.912
bonds (distance) P-C4' energy: -24.183
flat angles C4'-P-C4' energy: -23.303
flat angles P-C4'-P energy: -17.093
tors. eta vs tors. theta energy: -48.199
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -496.860040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.860040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.050943 (E_RNA)
where:
Base-Base interactions energy: -364.158
where: short stacking energy: -130.517
Base-Backbone interact. energy: -0.250
local terms energy: -132.642648
where:
bonds (distance) C4'-P energy: -22.109
bonds (distance) P-C4' energy: -20.394
flat angles C4'-P-C4' energy: -23.160
flat angles P-C4'-P energy: -23.651
tors. eta vs tors. theta energy: -43.329
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: 9, replica: 10
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -414.756581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.756581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.140920 (E_RNA)
where:
Base-Base interactions energy: -301.946
where: short stacking energy: -108.069
Base-Backbone interact. energy: -0.628
local terms energy: -115.566253
where:
bonds (distance) C4'-P energy: -22.609
bonds (distance) P-C4' energy: -21.492
flat angles C4'-P-C4' energy: -23.232
flat angles P-C4'-P energy: -18.928
tors. eta vs tors. theta energy: -29.304
Dist. restrs. and SS energy: 3.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -420.205536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.205536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.230653 (E_RNA)
where:
Base-Base interactions energy: -316.098
where: short stacking energy: -110.294
Base-Backbone interact. energy: 0.587
local terms energy: -108.720310
where:
bonds (distance) C4'-P energy: -19.904
bonds (distance) P-C4' energy: -21.605
flat angles C4'-P-C4' energy: -16.863
flat angles P-C4'-P energy: -16.326
tors. eta vs tors. theta energy: -34.022
Dist. restrs. and SS energy: 4.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -548.602311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.602311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.701451 (E_RNA)
where:
Base-Base interactions energy: -383.849
where: short stacking energy: -143.991
Base-Backbone interact. energy: -0.005
local terms energy: -164.847783
where:
bonds (distance) C4'-P energy: -28.324
bonds (distance) P-C4' energy: -30.630
flat angles C4'-P-C4' energy: -32.388
flat angles P-C4'-P energy: -27.004
tors. eta vs tors. theta energy: -46.503
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: 7
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -544.740667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.740667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.028819 (E_RNA)
where:
Base-Base interactions energy: -382.144
where: short stacking energy: -145.053
Base-Backbone interact. energy: -0.249
local terms energy: -162.635886
where:
bonds (distance) C4'-P energy: -31.430
bonds (distance) P-C4' energy: -29.828
flat angles C4'-P-C4' energy: -33.695
flat angles P-C4'-P energy: -21.486
tors. eta vs tors. theta energy: -46.197
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: 3, replica: 8
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -549.922315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.922315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.062598 (E_RNA)
where:
Base-Base interactions energy: -390.633
where: short stacking energy: -150.414
Base-Backbone interact. energy: -0.014
local terms energy: -159.415645
where:
bonds (distance) C4'-P energy: -24.369
bonds (distance) P-C4' energy: -30.976
flat angles C4'-P-C4' energy: -31.729
flat angles P-C4'-P energy: -24.396
tors. eta vs tors. theta energy: -47.946
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: 4, replica: 9
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -533.964143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.964143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.457617 (E_RNA)
where:
Base-Base interactions energy: -374.573
where: short stacking energy: -144.635
Base-Backbone interact. energy: -0.239
local terms energy: -159.644795
where:
bonds (distance) C4'-P energy: -26.014
bonds (distance) P-C4' energy: -26.832
flat angles C4'-P-C4' energy: -33.964
flat angles P-C4'-P energy: -22.879
tors. eta vs tors. theta energy: -49.956
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: 5, replica: 2
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -532.431686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.431686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.052093 (E_RNA)
where:
Base-Base interactions energy: -382.846
where: short stacking energy: -144.020
Base-Backbone interact. energy: -0.616
local terms energy: -149.590270
where:
bonds (distance) C4'-P energy: -21.358
bonds (distance) P-C4' energy: -28.360
flat angles C4'-P-C4' energy: -30.726
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -45.970
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -504.305399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.305399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.563844 (E_RNA)
where:
Base-Base interactions energy: -360.744
where: short stacking energy: -137.804
Base-Backbone interact. energy: -0.066
local terms energy: -143.753718
where:
bonds (distance) C4'-P energy: -20.846
bonds (distance) P-C4' energy: -29.058
flat angles C4'-P-C4' energy: -27.759
flat angles P-C4'-P energy: -19.089
tors. eta vs tors. theta energy: -47.002
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: 7, replica: 3
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -494.577865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.577865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.626082 (E_RNA)
where:
Base-Base interactions energy: -353.243
where: short stacking energy: -127.489
Base-Backbone interact. energy: -0.030
local terms energy: -141.352561
where:
bonds (distance) C4'-P energy: -25.564
bonds (distance) P-C4' energy: -22.598
flat angles C4'-P-C4' energy: -29.052
flat angles P-C4'-P energy: -22.470
tors. eta vs tors. theta energy: -41.669
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: 8, replica: 5
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -505.170002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.170002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.623159 (E_RNA)
where:
Base-Base interactions energy: -369.785
where: short stacking energy: -138.545
Base-Backbone interact. energy: -0.079
local terms energy: -135.759624
where:
bonds (distance) C4'-P energy: -25.998
bonds (distance) P-C4' energy: -23.315
flat angles C4'-P-C4' energy: -24.993
flat angles P-C4'-P energy: -17.692
tors. eta vs tors. theta energy: -43.761
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: 160
Temperature: 1.300000
Total energy: -437.803454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.803454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.699701 (E_RNA)
where:
Base-Base interactions energy: -324.292
where: short stacking energy: -120.310
Base-Backbone interact. energy: 3.591
local terms energy: -119.998863
where:
bonds (distance) C4'-P energy: -22.642
bonds (distance) P-C4' energy: -28.722
flat angles C4'-P-C4' energy: -25.754
flat angles P-C4'-P energy: -10.215
tors. eta vs tors. theta energy: -32.666
Dist. restrs. and SS energy: 2.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -402.715539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.715539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.610695 (E_RNA)
where:
Base-Base interactions energy: -286.691
where: short stacking energy: -98.269
Base-Backbone interact. energy: 1.077
local terms energy: -118.997017
where:
bonds (distance) C4'-P energy: -20.504
bonds (distance) P-C4' energy: -24.242
flat angles C4'-P-C4' energy: -27.692
flat angles P-C4'-P energy: -17.857
tors. eta vs tors. theta energy: -28.702
Dist. restrs. and SS energy: 1.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -546.802737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.802737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.064381 (E_RNA)
where:
Base-Base interactions energy: -385.680
where: short stacking energy: -151.883
Base-Backbone interact. energy: -0.285
local terms energy: -161.302474
where:
bonds (distance) C4'-P energy: -28.669
bonds (distance) P-C4' energy: -30.113
flat angles C4'-P-C4' energy: -29.055
flat angles P-C4'-P energy: -23.301
tors. eta vs tors. theta energy: -50.164
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -557.449491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.449491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.683510 (E_RNA)
where:
Base-Base interactions energy: -402.735
where: short stacking energy: -154.837
Base-Backbone interact. energy: -0.630
local terms energy: -154.318068
where:
bonds (distance) C4'-P energy: -23.422
bonds (distance) P-C4' energy: -24.911
flat angles C4'-P-C4' energy: -32.937
flat angles P-C4'-P energy: -23.441
tors. eta vs tors. theta energy: -49.607
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: 3, replica: 8
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -548.340931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.340931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.676028 (E_RNA)
where:
Base-Base interactions energy: -390.843
where: short stacking energy: -150.902
Base-Backbone interact. energy: -0.001
local terms energy: -157.923693
where:
bonds (distance) C4'-P energy: -26.172
bonds (distance) P-C4' energy: -30.393
flat angles C4'-P-C4' energy: -32.069
flat angles P-C4'-P energy: -17.601
tors. eta vs tors. theta energy: -51.689
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -529.767895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.767895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.985348 (E_RNA)
where:
Base-Base interactions energy: -382.257
where: short stacking energy: -150.214
Base-Backbone interact. energy: -0.149
local terms energy: -147.579020
where:
bonds (distance) C4'-P energy: -28.664
bonds (distance) P-C4' energy: -21.538
flat angles C4'-P-C4' energy: -29.249
flat angles P-C4'-P energy: -21.057
tors. eta vs tors. theta energy: -47.072
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: 9
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -539.652888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.652888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.052148 (E_RNA)
where:
Base-Base interactions energy: -373.904
where: short stacking energy: -143.265
Base-Backbone interact. energy: -0.002
local terms energy: -167.092204
where:
bonds (distance) C4'-P energy: -29.555
bonds (distance) P-C4' energy: -28.715
flat angles C4'-P-C4' energy: -33.450
flat angles P-C4'-P energy: -24.793
tors. eta vs tors. theta energy: -50.579
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -516.213212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.213212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.503852 (E_RNA)
where:
Base-Base interactions energy: -367.380
where: short stacking energy: -143.787
Base-Backbone interact. energy: -0.028
local terms energy: -149.096314
where:
bonds (distance) C4'-P energy: -26.154
bonds (distance) P-C4' energy: -20.438
flat angles C4'-P-C4' energy: -31.025
flat angles P-C4'-P energy: -24.785
tors. eta vs tors. theta energy: -46.695
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: 7, replica: 4
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -498.246154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.246154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.350567 (E_RNA)
where:
Base-Base interactions energy: -364.903
where: short stacking energy: -135.515
Base-Backbone interact. energy: -0.006
local terms energy: -133.503466
where:
bonds (distance) C4'-P energy: -21.937
bonds (distance) P-C4' energy: -21.390
flat angles C4'-P-C4' energy: -29.058
flat angles P-C4'-P energy: -13.674
tors. eta vs tors. theta energy: -47.445
Dist. restrs. and SS energy: 0.104 (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: 161
Temperature: 1.250000
Total energy: -461.060261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.060261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.804891 (E_RNA)
where:
Base-Base interactions energy: -329.516
where: short stacking energy: -122.267
Base-Backbone interact. energy: 1.758
local terms energy: -134.046747
where:
bonds (distance) C4'-P energy: -28.934
bonds (distance) P-C4' energy: -19.438
flat angles C4'-P-C4' energy: -31.273
flat angles P-C4'-P energy: -18.005
tors. eta vs tors. theta energy: -36.395
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: 9, replica: 5
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -496.010343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.010343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.517796 (E_RNA)
where:
Base-Base interactions energy: -359.120
where: short stacking energy: -132.410
Base-Backbone interact. energy: 0.110
local terms energy: -137.508057
where:
bonds (distance) C4'-P energy: -19.780
bonds (distance) P-C4' energy: -26.419
flat angles C4'-P-C4' energy: -29.214
flat angles P-C4'-P energy: -18.765
tors. eta vs tors. theta energy: -43.329
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: 10, replica: 10
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -422.017963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.017963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.044179 (E_RNA)
where:
Base-Base interactions energy: -314.514
where: short stacking energy: -111.799
Base-Backbone interact. energy: -0.447
local terms energy: -112.083162
where:
bonds (distance) C4'-P energy: -21.954
bonds (distance) P-C4' energy: -22.229
flat angles C4'-P-C4' energy: -23.069
flat angles P-C4'-P energy: -10.550
tors. eta vs tors. theta energy: -34.281
Dist. restrs. and SS energy: 5.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -554.674421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.674421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.828227 (E_RNA)
where:
Base-Base interactions energy: -393.487
where: short stacking energy: -154.137
Base-Backbone interact. energy: -0.008
local terms energy: -161.333414
where:
bonds (distance) C4'-P energy: -30.971
bonds (distance) P-C4' energy: -28.135
flat angles C4'-P-C4' energy: -32.622
flat angles P-C4'-P energy: -21.999
tors. eta vs tors. theta energy: -47.607
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: 1
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -539.125973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.125973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.218846 (E_RNA)
where:
Base-Base interactions energy: -379.291
where: short stacking energy: -142.924
Base-Backbone interact. energy: -0.014
local terms energy: -159.914011
where:
bonds (distance) C4'-P energy: -29.063
bonds (distance) P-C4' energy: -33.133
flat angles C4'-P-C4' energy: -31.492
flat angles P-C4'-P energy: -17.636
tors. eta vs tors. theta energy: -48.591
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: 3, replica: 2
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -536.614467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.614467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.772129 (E_RNA)
where:
Base-Base interactions energy: -384.742
where: short stacking energy: -146.856
Base-Backbone interact. energy: -0.019
local terms energy: -152.010326
where:
bonds (distance) C4'-P energy: -25.680
bonds (distance) P-C4' energy: -24.271
flat angles C4'-P-C4' energy: -32.832
flat angles P-C4'-P energy: -23.013
tors. eta vs tors. theta energy: -46.215
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: 4, replica: 8
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -544.658050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.658050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.148996 (E_RNA)
where:
Base-Base interactions energy: -391.198
where: short stacking energy: -146.342
Base-Backbone interact. energy: -0.002
local terms energy: -153.949464
where:
bonds (distance) C4'-P energy: -25.993
bonds (distance) P-C4' energy: -25.157
flat angles C4'-P-C4' energy: -30.576
flat angles P-C4'-P energy: -22.528
tors. eta vs tors. theta energy: -49.695
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: 3
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -525.889607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.889607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.358746 (E_RNA)
where:
Base-Base interactions energy: -382.257
where: short stacking energy: -149.645
Base-Backbone interact. energy: -0.001
local terms energy: -144.100823
where:
bonds (distance) C4'-P energy: -21.366
bonds (distance) P-C4' energy: -30.331
flat angles C4'-P-C4' energy: -22.215
flat angles P-C4'-P energy: -25.013
tors. eta vs tors. theta energy: -45.176
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: 9
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -515.011342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.011342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.095011 (E_RNA)
where:
Base-Base interactions energy: -369.807
where: short stacking energy: -144.581
Base-Backbone interact. energy: -0.654
local terms energy: -145.634406
where:
bonds (distance) C4'-P energy: -28.475
bonds (distance) P-C4' energy: -27.649
flat angles C4'-P-C4' energy: -25.476
flat angles P-C4'-P energy: -21.879
tors. eta vs tors. theta energy: -42.156
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -445.713971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.713971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.813203 (E_RNA)
where:
Base-Base interactions energy: -311.740
where: short stacking energy: -112.879
Base-Backbone interact. energy: -0.577
local terms energy: -134.495779
where:
bonds (distance) C4'-P energy: -26.445
bonds (distance) P-C4' energy: -26.035
flat angles C4'-P-C4' energy: -24.627
flat angles P-C4'-P energy: -23.900
tors. eta vs tors. theta energy: -33.488
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: 4
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -490.676605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.676605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.846900 (E_RNA)
where:
Base-Base interactions energy: -359.907
where: short stacking energy: -138.552
Base-Backbone interact. energy: -0.025
local terms energy: -131.471949
where:
bonds (distance) C4'-P energy: -12.003
bonds (distance) P-C4' energy: -28.800
flat angles C4'-P-C4' energy: -27.978
flat angles P-C4'-P energy: -16.615
tors. eta vs tors. theta energy: -46.076
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -490.265525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.265525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.943172 (E_RNA)
where:
Base-Base interactions energy: -347.602
where: short stacking energy: -130.902
Base-Backbone interact. energy: -0.441
local terms energy: -142.900654
where:
bonds (distance) C4'-P energy: -25.374
bonds (distance) P-C4' energy: -23.051
flat angles C4'-P-C4' energy: -28.293
flat angles P-C4'-P energy: -23.625
tors. eta vs tors. theta energy: -42.557
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -424.424602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.424602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.704775 (E_RNA)
where:
Base-Base interactions energy: -323.051
where: short stacking energy: -119.774
Base-Backbone interact. energy: 1.135
local terms energy: -106.788501
where:
bonds (distance) C4'-P energy: -14.547
bonds (distance) P-C4' energy: -20.181
flat angles C4'-P-C4' energy: -26.486
flat angles P-C4'-P energy: -11.666
tors. eta vs tors. theta energy: -33.908
Dist. restrs. and SS energy: 4.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -559.195981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.195981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.489874 (E_RNA)
where:
Base-Base interactions energy: -389.733
where: short stacking energy: -150.985
Base-Backbone interact. energy: -0.004
local terms energy: -169.752598
where:
bonds (distance) C4'-P energy: -29.484
bonds (distance) P-C4' energy: -31.577
flat angles C4'-P-C4' energy: -32.458
flat angles P-C4'-P energy: -26.300
tors. eta vs tors. theta energy: -49.933
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -546.996530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.996530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.104819 (E_RNA)
where:
Base-Base interactions energy: -387.512
where: short stacking energy: -149.593
Base-Backbone interact. energy: -0.280
local terms energy: -159.313272
where:
bonds (distance) C4'-P energy: -30.569
bonds (distance) P-C4' energy: -24.841
flat angles C4'-P-C4' energy: -30.237
flat angles P-C4'-P energy: -27.085
tors. eta vs tors. theta energy: -46.581
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -532.985713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.985713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.167978 (E_RNA)
where:
Base-Base interactions energy: -378.247
where: short stacking energy: -143.454
Base-Backbone interact. energy: -0.006
local terms energy: -154.915238
where:
bonds (distance) C4'-P energy: -27.795
bonds (distance) P-C4' energy: -23.338
flat angles C4'-P-C4' energy: -32.654
flat angles P-C4'-P energy: -24.767
tors. eta vs tors. theta energy: -46.361
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: 4, replica: 8
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -531.123912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.123912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.701664 (E_RNA)
where:
Base-Base interactions energy: -380.374
where: short stacking energy: -145.957
Base-Backbone interact. energy: -0.000
local terms energy: -151.422441
where:
bonds (distance) C4'-P energy: -28.370
bonds (distance) P-C4' energy: -16.615
flat angles C4'-P-C4' energy: -31.740
flat angles P-C4'-P energy: -27.700
tors. eta vs tors. theta energy: -46.998
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -507.779540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.779540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.085427 (E_RNA)
where:
Base-Base interactions energy: -372.717
where: short stacking energy: -144.647
Base-Backbone interact. energy: -0.122
local terms energy: -135.245824
where:
bonds (distance) C4'-P energy: -21.657
bonds (distance) P-C4' energy: -21.339
flat angles C4'-P-C4' energy: -27.338
flat angles P-C4'-P energy: -18.160
tors. eta vs tors. theta energy: -46.751
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: 9
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -522.119110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.119110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.536302 (E_RNA)
where:
Base-Base interactions energy: -376.040
where: short stacking energy: -144.229
Base-Backbone interact. energy: -0.473
local terms energy: -146.022958
where:
bonds (distance) C4'-P energy: -25.486
bonds (distance) P-C4' energy: -26.389
flat angles C4'-P-C4' energy: -27.235
flat angles P-C4'-P energy: -21.818
tors. eta vs tors. theta energy: -45.095
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: 7, replica: 6
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -444.129193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.129193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.187314 (E_RNA)
where:
Base-Base interactions energy: -321.741
where: short stacking energy: -116.541
Base-Backbone interact. energy: -0.284
local terms energy: -124.161650
where:
bonds (distance) C4'-P energy: -28.586
bonds (distance) P-C4' energy: -22.492
flat angles C4'-P-C4' energy: -20.723
flat angles P-C4'-P energy: -22.870
tors. eta vs tors. theta energy: -29.491
Dist. restrs. and SS energy: 2.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -501.737090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.737090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.981415 (E_RNA)
where:
Base-Base interactions energy: -362.221
where: short stacking energy: -132.384
Base-Backbone interact. energy: -0.003
local terms energy: -140.694210
where:
bonds (distance) C4'-P energy: -27.894
bonds (distance) P-C4' energy: -29.174
flat angles C4'-P-C4' energy: -24.126
flat angles P-C4'-P energy: -17.725
tors. eta vs tors. theta energy: -41.775
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -482.925416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.925416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.276407 (E_RNA)
where:
Base-Base interactions energy: -359.362
where: short stacking energy: -141.772
Base-Backbone interact. energy: -0.081
local terms energy: -125.282736
where:
bonds (distance) C4'-P energy: -11.685
bonds (distance) P-C4' energy: -20.603
flat angles C4'-P-C4' energy: -28.210
flat angles P-C4'-P energy: -20.892
tors. eta vs tors. theta energy: -43.893
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -394.831849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.831849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.395836 (E_RNA)
where:
Base-Base interactions energy: -294.360
where: short stacking energy: -100.709
Base-Backbone interact. energy: -0.685
local terms energy: -101.351158
where:
bonds (distance) C4'-P energy: -14.562
bonds (distance) P-C4' energy: -13.121
flat angles C4'-P-C4' energy: -27.966
flat angles P-C4'-P energy: -16.550
tors. eta vs tors. theta energy: -29.153
Dist. restrs. and SS energy: 1.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -553.522567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.522567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.631295 (E_RNA)
where:
Base-Base interactions energy: -396.688
where: short stacking energy: -152.614
Base-Backbone interact. energy: -0.014
local terms energy: -156.929853
where:
bonds (distance) C4'-P energy: -24.718
bonds (distance) P-C4' energy: -31.217
flat angles C4'-P-C4' energy: -28.875
flat angles P-C4'-P energy: -24.769
tors. eta vs tors. theta energy: -47.350
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: 2, replica: 7
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -556.761061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.761061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.870108 (E_RNA)
where:
Base-Base interactions energy: -396.287
where: short stacking energy: -152.506
Base-Backbone interact. energy: -0.038
local terms energy: -160.545688
where:
bonds (distance) C4'-P energy: -24.271
bonds (distance) P-C4' energy: -27.733
flat angles C4'-P-C4' energy: -37.005
flat angles P-C4'-P energy: -21.192
tors. eta vs tors. theta energy: -50.344
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: 3, replica: 2
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -541.465677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.465677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.840694 (E_RNA)
where:
Base-Base interactions energy: -390.827
where: short stacking energy: -156.112
Base-Backbone interact. energy: -0.008
local terms energy: -151.005484
where:
bonds (distance) C4'-P energy: -24.669
bonds (distance) P-C4' energy: -21.811
flat angles C4'-P-C4' energy: -31.673
flat angles P-C4'-P energy: -22.157
tors. eta vs tors. theta energy: -50.696
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: 8
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -533.062875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.062875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.752704 (E_RNA)
where:
Base-Base interactions energy: -379.914
where: short stacking energy: -145.517
Base-Backbone interact. energy: -0.010
local terms energy: -153.828785
where:
bonds (distance) C4'-P energy: -29.653
bonds (distance) P-C4' energy: -25.544
flat angles C4'-P-C4' energy: -31.391
flat angles P-C4'-P energy: -19.451
tors. eta vs tors. theta energy: -47.788
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: 9
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -521.750909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.750909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.987629 (E_RNA)
where:
Base-Base interactions energy: -378.299
where: short stacking energy: -147.839
Base-Backbone interact. energy: -0.001
local terms energy: -143.688217
where:
bonds (distance) C4'-P energy: -21.963
bonds (distance) P-C4' energy: -23.254
flat angles C4'-P-C4' energy: -30.377
flat angles P-C4'-P energy: -22.817
tors. eta vs tors. theta energy: -45.277
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -510.934186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.934186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.326286 (E_RNA)
where:
Base-Base interactions energy: -365.504
where: short stacking energy: -143.137
Base-Backbone interact. energy: -0.024
local terms energy: -145.798186
where:
bonds (distance) C4'-P energy: -23.491
bonds (distance) P-C4' energy: -29.715
flat angles C4'-P-C4' energy: -29.821
flat angles P-C4'-P energy: -16.489
tors. eta vs tors. theta energy: -46.282
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: 7, replica: 5
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -506.409153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.409153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.122340 (E_RNA)
where:
Base-Base interactions energy: -352.543
where: short stacking energy: -136.777
Base-Backbone interact. energy: -0.123
local terms energy: -154.573251
where:
bonds (distance) C4'-P energy: -27.565
bonds (distance) P-C4' energy: -25.345
flat angles C4'-P-C4' energy: -32.759
flat angles P-C4'-P energy: -23.464
tors. eta vs tors. theta energy: -45.439
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -444.417352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.417352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.707431 (E_RNA)
where:
Base-Base interactions energy: -321.787
where: short stacking energy: -109.291
Base-Backbone interact. energy: 4.870
local terms energy: -128.790445
where:
bonds (distance) C4'-P energy: -21.897
bonds (distance) P-C4' energy: -25.509
flat angles C4'-P-C4' energy: -25.627
flat angles P-C4'-P energy: -19.198
tors. eta vs tors. theta energy: -36.560
Dist. restrs. and SS energy: 1.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -476.661689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.661689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.124024 (E_RNA)
where:
Base-Base interactions energy: -348.873
where: short stacking energy: -128.461
Base-Backbone interact. energy: -0.118
local terms energy: -128.133329
where:
bonds (distance) C4'-P energy: -20.327
bonds (distance) P-C4' energy: -20.129
flat angles C4'-P-C4' energy: -28.034
flat angles P-C4'-P energy: -15.659
tors. eta vs tors. theta energy: -43.985
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -387.674137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.674137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.336495 (E_RNA)
where:
Base-Base interactions energy: -285.407
where: short stacking energy: -100.341
Base-Backbone interact. energy: 2.407
local terms energy: -113.336459
where:
bonds (distance) C4'-P energy: -21.375
bonds (distance) P-C4' energy: -29.101
flat angles C4'-P-C4' energy: -24.533
flat angles P-C4'-P energy: -16.182
tors. eta vs tors. theta energy: -22.146
Dist. restrs. and SS energy: 8.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -536.618627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.618627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.751325 (E_RNA)
where:
Base-Base interactions energy: -386.501
where: short stacking energy: -144.758
Base-Backbone interact. energy: -0.013
local terms energy: -150.236996
where:
bonds (distance) C4'-P energy: -28.610
bonds (distance) P-C4' energy: -26.448
flat angles C4'-P-C4' energy: -30.164
flat angles P-C4'-P energy: -20.347
tors. eta vs tors. theta energy: -44.668
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: 7
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -558.967153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.967153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.114445 (E_RNA)
where:
Base-Base interactions energy: -394.742
where: short stacking energy: -153.508
Base-Backbone interact. energy: -0.575
local terms energy: -163.797854
where:
bonds (distance) C4'-P energy: -25.960
bonds (distance) P-C4' energy: -33.665
flat angles C4'-P-C4' energy: -32.718
flat angles P-C4'-P energy: -21.239
tors. eta vs tors. theta energy: -50.216
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: 3, replica: 2
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -535.812941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.812941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.965495 (E_RNA)
where:
Base-Base interactions energy: -386.304
where: short stacking energy: -154.951
Base-Backbone interact. energy: -0.030
local terms energy: -149.631840
where:
bonds (distance) C4'-P energy: -27.529
bonds (distance) P-C4' energy: -24.722
flat angles C4'-P-C4' energy: -28.390
flat angles P-C4'-P energy: -21.099
tors. eta vs tors. theta energy: -47.891
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: 9
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -546.263337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.263337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.440949 (E_RNA)
where:
Base-Base interactions energy: -391.747
where: short stacking energy: -147.810
Base-Backbone interact. energy: -0.737
local terms energy: -154.242224
where:
bonds (distance) C4'-P energy: -28.544
bonds (distance) P-C4' energy: -23.386
flat angles C4'-P-C4' energy: -31.970
flat angles P-C4'-P energy: -24.270
tors. eta vs tors. theta energy: -46.072
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -536.170141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.170141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.323988 (E_RNA)
where:
Base-Base interactions energy: -387.622
where: short stacking energy: -149.001
Base-Backbone interact. energy: 0.739
local terms energy: -149.441451
where:
bonds (distance) C4'-P energy: -29.122
bonds (distance) P-C4' energy: -16.269
flat angles C4'-P-C4' energy: -31.940
flat angles P-C4'-P energy: -21.802
tors. eta vs tors. theta energy: -50.309
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: 6, replica: 5
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -511.402978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.402978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.491162 (E_RNA)
where:
Base-Base interactions energy: -365.555
where: short stacking energy: -134.018
Base-Backbone interact. energy: -0.254
local terms energy: -149.382695
where:
bonds (distance) C4'-P energy: -19.452
bonds (distance) P-C4' energy: -28.280
flat angles C4'-P-C4' energy: -35.844
flat angles P-C4'-P energy: -23.257
tors. eta vs tors. theta energy: -42.549
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.701 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -504.291952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.291952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.751805 (E_RNA)
where:
Base-Base interactions energy: -355.069
where: short stacking energy: -131.772
Base-Backbone interact. energy: -0.006
local terms energy: -149.677298
where:
bonds (distance) C4'-P energy: -21.844
bonds (distance) P-C4' energy: -30.751
flat angles C4'-P-C4' energy: -34.028
flat angles P-C4'-P energy: -18.259
tors. eta vs tors. theta energy: -44.796
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -509.940176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.940176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.349349 (E_RNA)
where:
Base-Base interactions energy: -371.701
where: short stacking energy: -146.127
Base-Backbone interact. energy: -0.031
local terms energy: -139.460089
where:
bonds (distance) C4'-P energy: -20.836
bonds (distance) P-C4' energy: -17.990
flat angles C4'-P-C4' energy: -31.730
flat angles P-C4'-P energy: -20.691
tors. eta vs tors. theta energy: -48.214
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -425.060361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.060361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.907927 (E_RNA)
where:
Base-Base interactions energy: -308.700
where: short stacking energy: -116.488
Base-Backbone interact. energy: 0.167
local terms energy: -121.374958
where:
bonds (distance) C4'-P energy: -26.699
bonds (distance) P-C4' energy: -18.868
flat angles C4'-P-C4' energy: -25.536
flat angles P-C4'-P energy: -17.127
tors. eta vs tors. theta energy: -33.144
Dist. restrs. and SS energy: 4.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -416.509592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.509592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.031795 (E_RNA)
where:
Base-Base interactions energy: -282.695
where: short stacking energy: -104.718
Base-Backbone interact. energy: -0.763
local terms energy: -135.574732
where:
bonds (distance) C4'-P energy: -27.187
bonds (distance) P-C4' energy: -27.470
flat angles C4'-P-C4' energy: -28.604
flat angles P-C4'-P energy: -19.319
tors. eta vs tors. theta energy: -32.995
Dist. restrs. and SS energy: 2.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -553.043200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.043200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.418384 (E_RNA)
where:
Base-Base interactions energy: -395.490
where: short stacking energy: -152.271
Base-Backbone interact. energy: -0.032
local terms energy: -157.897115
where:
bonds (distance) C4'-P energy: -28.056
bonds (distance) P-C4' energy: -29.502
flat angles C4'-P-C4' energy: -29.748
flat angles P-C4'-P energy: -23.855
tors. eta vs tors. theta energy: -46.736
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: 166
Temperature: 0.950000
Total energy: -531.222840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.222840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.369931 (E_RNA)
where:
Base-Base interactions energy: -378.546
where: short stacking energy: -144.411
Base-Backbone interact. energy: -0.002
local terms energy: -152.821759
where:
bonds (distance) C4'-P energy: -27.966
bonds (distance) P-C4' energy: -30.411
flat angles C4'-P-C4' energy: -28.891
flat angles P-C4'-P energy: -19.430
tors. eta vs tors. theta energy: -46.123
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: 3, replica: 9
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -539.269189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.269189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.567296 (E_RNA)
where:
Base-Base interactions energy: -381.107
where: short stacking energy: -147.106
Base-Backbone interact. energy: -0.049
local terms energy: -158.736909
where:
bonds (distance) C4'-P energy: -25.809
bonds (distance) P-C4' energy: -29.457
flat angles C4'-P-C4' energy: -30.669
flat angles P-C4'-P energy: -22.185
tors. eta vs tors. theta energy: -50.618
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -525.418654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.418654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.957455 (E_RNA)
where:
Base-Base interactions energy: -377.530
where: short stacking energy: -144.386
Base-Backbone interact. energy: -0.003
local terms energy: -148.424196
where:
bonds (distance) C4'-P energy: -22.999
bonds (distance) P-C4' energy: -28.955
flat angles C4'-P-C4' energy: -31.272
flat angles P-C4'-P energy: -19.827
tors. eta vs tors. theta energy: -45.371
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: 166
Temperature: 1.100000
Total energy: -523.896273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.896273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.206524 (E_RNA)
where:
Base-Base interactions energy: -369.779
where: short stacking energy: -140.177
Base-Backbone interact. energy: -0.007
local terms energy: -154.420681
where:
bonds (distance) C4'-P energy: -28.275
bonds (distance) P-C4' energy: -23.886
flat angles C4'-P-C4' energy: -33.016
flat angles P-C4'-P energy: -22.138
tors. eta vs tors. theta energy: -47.106
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: 8
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -519.729469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.729469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.986929 (E_RNA)
where:
Base-Base interactions energy: -374.755
where: short stacking energy: -140.112
Base-Backbone interact. energy: 0.448
local terms energy: -146.200419
where:
bonds (distance) C4'-P energy: -29.236
bonds (distance) P-C4' energy: -27.202
flat angles C4'-P-C4' energy: -25.340
flat angles P-C4'-P energy: -22.898
tors. eta vs tors. theta energy: -41.525
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -508.562327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.562327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.647880 (E_RNA)
where:
Base-Base interactions energy: -353.722
where: short stacking energy: -124.307
Base-Backbone interact. energy: -0.049
local terms energy: -154.876922
where:
bonds (distance) C4'-P energy: -25.602
bonds (distance) P-C4' energy: -26.974
flat angles C4'-P-C4' energy: -30.714
flat angles P-C4'-P energy: -23.127
tors. eta vs tors. theta energy: -48.461
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: 8, replica: 3
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -497.946973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.946973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.329282 (E_RNA)
where:
Base-Base interactions energy: -350.932
where: short stacking energy: -131.865
Base-Backbone interact. energy: -0.475
local terms energy: -146.921968
where:
bonds (distance) C4'-P energy: -23.871
bonds (distance) P-C4' energy: -30.385
flat angles C4'-P-C4' energy: -28.640
flat angles P-C4'-P energy: -20.543
tors. eta vs tors. theta energy: -43.483
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: 10
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -416.403886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.403886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.296703 (E_RNA)
where:
Base-Base interactions energy: -294.279
where: short stacking energy: -112.734
Base-Backbone interact. energy: 3.143
local terms energy: -130.160054
where:
bonds (distance) C4'-P energy: -27.807
bonds (distance) P-C4' energy: -21.366
flat angles C4'-P-C4' energy: -24.806
flat angles P-C4'-P energy: -18.885
tors. eta vs tors. theta energy: -37.296
Dist. restrs. and SS energy: 4.893 (S_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: -404.812260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.812260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.197702 (E_RNA)
where:
Base-Base interactions energy: -299.865
where: short stacking energy: -102.301
Base-Backbone interact. energy: 1.920
local terms energy: -111.254911
where:
bonds (distance) C4'-P energy: -21.371
bonds (distance) P-C4' energy: -21.628
flat angles C4'-P-C4' energy: -19.892
flat angles P-C4'-P energy: -20.277
tors. eta vs tors. theta energy: -28.086
Dist. restrs. and SS energy: 4.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -555.955212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.955212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.189859 (E_RNA)
where:
Base-Base interactions energy: -393.469
where: short stacking energy: -152.603
Base-Backbone interact. energy: -0.043
local terms energy: -163.608273
where:
bonds (distance) C4'-P energy: -26.757
bonds (distance) P-C4' energy: -29.133
flat angles C4'-P-C4' energy: -33.775
flat angles P-C4'-P energy: -25.603
tors. eta vs tors. theta energy: -48.340
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -548.625804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.625804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.871566 (E_RNA)
where:
Base-Base interactions energy: -387.289
where: short stacking energy: -150.760
Base-Backbone interact. energy: -0.002
local terms energy: -161.581400
where:
bonds (distance) C4'-P energy: -24.658
bonds (distance) P-C4' energy: -25.485
flat angles C4'-P-C4' energy: -34.321
flat angles P-C4'-P energy: -28.524
tors. eta vs tors. theta energy: -48.594
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: 1
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -531.978102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.978102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.060129 (E_RNA)
where:
Base-Base interactions energy: -381.132
where: short stacking energy: -147.892
Base-Backbone interact. energy: -0.017
local terms energy: -150.910684
where:
bonds (distance) C4'-P energy: -28.116
bonds (distance) P-C4' energy: -28.177
flat angles C4'-P-C4' energy: -27.904
flat angles P-C4'-P energy: -19.938
tors. eta vs tors. theta energy: -46.777
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -523.626382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.626382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.019885 (E_RNA)
where:
Base-Base interactions energy: -372.262
where: short stacking energy: -145.613
Base-Backbone interact. energy: -0.112
local terms energy: -151.646404
where:
bonds (distance) C4'-P energy: -25.718
bonds (distance) P-C4' energy: -32.164
flat angles C4'-P-C4' energy: -31.325
flat angles P-C4'-P energy: -14.787
tors. eta vs tors. theta energy: -47.652
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: 5
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -516.372526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.372526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.064460 (E_RNA)
where:
Base-Base interactions energy: -369.619
where: short stacking energy: -142.666
Base-Backbone interact. energy: -0.005
local terms energy: -147.440751
where:
bonds (distance) C4'-P energy: -23.033
bonds (distance) P-C4' energy: -29.916
flat angles C4'-P-C4' energy: -28.939
flat angles P-C4'-P energy: -19.788
tors. eta vs tors. theta energy: -45.765
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -512.097759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.097759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.628197 (E_RNA)
where:
Base-Base interactions energy: -363.071
where: short stacking energy: -140.128
Base-Backbone interact. energy: -0.015
local terms energy: -150.482574
where:
bonds (distance) C4'-P energy: -26.310
bonds (distance) P-C4' energy: -25.580
flat angles C4'-P-C4' energy: -31.551
flat angles P-C4'-P energy: -24.348
tors. eta vs tors. theta energy: -42.694
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -514.970117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.970117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.225023 (E_RNA)
where:
Base-Base interactions energy: -369.608
where: short stacking energy: -145.642
Base-Backbone interact. energy: -0.001
local terms energy: -145.995709
where:
bonds (distance) C4'-P energy: -25.803
bonds (distance) P-C4' energy: -20.863
flat angles C4'-P-C4' energy: -32.044
flat angles P-C4'-P energy: -22.232
tors. eta vs tors. theta energy: -45.053
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -488.341758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.341758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.352115 (E_RNA)
where:
Base-Base interactions energy: -349.272
where: short stacking energy: -129.526
Base-Backbone interact. energy: -0.019
local terms energy: -140.061366
where:
bonds (distance) C4'-P energy: -31.047
bonds (distance) P-C4' energy: -20.926
flat angles C4'-P-C4' energy: -26.746
flat angles P-C4'-P energy: -23.118
tors. eta vs tors. theta energy: -38.224
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: 9, replica: 10
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -393.191112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.191112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.876159 (E_RNA)
where:
Base-Base interactions energy: -284.466
where: short stacking energy: -108.442
Base-Backbone interact. energy: 0.636
local terms energy: -117.046437
where:
bonds (distance) C4'-P energy: -22.083
bonds (distance) P-C4' energy: -28.009
flat angles C4'-P-C4' energy: -24.726
flat angles P-C4'-P energy: -13.667
tors. eta vs tors. theta energy: -28.562
Dist. restrs. and SS energy: 7.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -416.466922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.466922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.536641 (E_RNA)
where:
Base-Base interactions energy: -305.183
where: short stacking energy: -104.455
Base-Backbone interact. energy: 0.781
local terms energy: -116.134314
where:
bonds (distance) C4'-P energy: -26.011
bonds (distance) P-C4' energy: -19.612
flat angles C4'-P-C4' energy: -23.098
flat angles P-C4'-P energy: -16.983
tors. eta vs tors. theta energy: -30.431
Dist. restrs. and SS energy: 4.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -556.903412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.903412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.958286 (E_RNA)
where:
Base-Base interactions energy: -393.934
where: short stacking energy: -146.537
Base-Backbone interact. energy: -0.239
local terms energy: -163.914140
where:
bonds (distance) C4'-P energy: -28.872
bonds (distance) P-C4' energy: -29.645
flat angles C4'-P-C4' energy: -35.182
flat angles P-C4'-P energy: -24.245
tors. eta vs tors. theta energy: -45.971
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -554.040083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.040083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.120551 (E_RNA)
where:
Base-Base interactions energy: -402.952
where: short stacking energy: -160.156
Base-Backbone interact. energy: -0.262
local terms energy: -150.906300
where:
bonds (distance) C4'-P energy: -24.174
bonds (distance) P-C4' energy: -27.006
flat angles C4'-P-C4' energy: -31.995
flat angles P-C4'-P energy: -18.804
tors. eta vs tors. theta energy: -48.928
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: 168
Temperature: 1.000000
Total energy: -542.884374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.884374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.094406 (E_RNA)
where:
Base-Base interactions energy: -384.431
where: short stacking energy: -144.032
Base-Backbone interact. energy: 1.154
local terms energy: -159.817838
where:
bonds (distance) C4'-P energy: -27.614
bonds (distance) P-C4' energy: -29.548
flat angles C4'-P-C4' energy: -32.638
flat angles P-C4'-P energy: -22.447
tors. eta vs tors. theta energy: -47.571
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -516.967233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.967233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.103374 (E_RNA)
where:
Base-Base interactions energy: -377.065
where: short stacking energy: -145.404
Base-Backbone interact. energy: -0.018
local terms energy: -140.020293
where:
bonds (distance) C4'-P energy: -20.761
bonds (distance) P-C4' energy: -26.491
flat angles C4'-P-C4' energy: -28.949
flat angles P-C4'-P energy: -19.517
tors. eta vs tors. theta energy: -44.302
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: 5, replica: 5
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -523.241244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.241244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.724737 (E_RNA)
where:
Base-Base interactions energy: -375.560
where: short stacking energy: -151.453
Base-Backbone interact. energy: -0.004
local terms energy: -148.161102
where:
bonds (distance) C4'-P energy: -27.640
bonds (distance) P-C4' energy: -22.873
flat angles C4'-P-C4' energy: -30.248
flat angles P-C4'-P energy: -21.461
tors. eta vs tors. theta energy: -45.938
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: 4
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -511.873379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.873379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.596493 (E_RNA)
where:
Base-Base interactions energy: -361.606
where: short stacking energy: -135.908
Base-Backbone interact. energy: -0.030
local terms energy: -152.946488
where:
bonds (distance) C4'-P energy: -29.782
bonds (distance) P-C4' energy: -24.633
flat angles C4'-P-C4' energy: -30.239
flat angles P-C4'-P energy: -24.306
tors. eta vs tors. theta energy: -43.986
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.986 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -502.763847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.763847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.171259 (E_RNA)
where:
Base-Base interactions energy: -348.715
where: short stacking energy: -119.344
Base-Backbone interact. energy: -0.097
local terms energy: -154.359894
where:
bonds (distance) C4'-P energy: -29.462
bonds (distance) P-C4' energy: -22.636
flat angles C4'-P-C4' energy: -34.756
flat angles P-C4'-P energy: -22.296
tors. eta vs tors. theta energy: -45.210
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: 3
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -493.384090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.384090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.857047 (E_RNA)
where:
Base-Base interactions energy: -351.693
where: short stacking energy: -136.434
Base-Backbone interact. energy: -0.054
local terms energy: -142.110084
where:
bonds (distance) C4'-P energy: -27.141
bonds (distance) P-C4' energy: -25.946
flat angles C4'-P-C4' energy: -21.463
flat angles P-C4'-P energy: -23.937
tors. eta vs tors. theta energy: -43.622
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: 6
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -422.663792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.663792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.772416 (E_RNA)
where:
Base-Base interactions energy: -311.981
where: short stacking energy: -108.765
Base-Backbone interact. energy: 0.979
local terms energy: -112.770460
where:
bonds (distance) C4'-P energy: -26.582
bonds (distance) P-C4' energy: -17.007
flat angles C4'-P-C4' energy: -22.324
flat angles P-C4'-P energy: -15.777
tors. eta vs tors. theta energy: -31.081
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: 10, replica: 10
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -399.875868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.875868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.372983 (E_RNA)
where:
Base-Base interactions energy: -300.922
where: short stacking energy: -101.666
Base-Backbone interact. energy: 0.728
local terms energy: -102.179232
where:
bonds (distance) C4'-P energy: -17.448
bonds (distance) P-C4' energy: -28.525
flat angles C4'-P-C4' energy: -13.828
flat angles P-C4'-P energy: -16.758
tors. eta vs tors. theta energy: -25.620
Dist. restrs. and SS energy: 2.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -552.792324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.792324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.903880 (E_RNA)
where:
Base-Base interactions energy: -388.334
where: short stacking energy: -151.353
Base-Backbone interact. energy: -0.058
local terms energy: -164.512813
where:
bonds (distance) C4'-P energy: -31.104
bonds (distance) P-C4' energy: -30.149
flat angles C4'-P-C4' energy: -30.406
flat angles P-C4'-P energy: -24.342
tors. eta vs tors. theta energy: -48.512
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: 2, replica: 2
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -550.236978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.236978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.537504 (E_RNA)
where:
Base-Base interactions energy: -393.663
where: short stacking energy: -155.955
Base-Backbone interact. energy: 0.741
local terms energy: -157.615127
where:
bonds (distance) C4'-P energy: -24.664
bonds (distance) P-C4' energy: -26.789
flat angles C4'-P-C4' energy: -35.161
flat angles P-C4'-P energy: -23.613
tors. eta vs tors. theta energy: -47.387
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -530.455033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.455033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.723976 (E_RNA)
where:
Base-Base interactions energy: -385.030
where: short stacking energy: -149.716
Base-Backbone interact. energy: -0.460
local terms energy: -145.915783
where:
bonds (distance) C4'-P energy: -25.186
bonds (distance) P-C4' energy: -20.569
flat angles C4'-P-C4' energy: -31.998
flat angles P-C4'-P energy: -21.282
tors. eta vs tors. theta energy: -46.881
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -526.745313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.745313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.160800 (E_RNA)
where:
Base-Base interactions energy: -381.802
where: short stacking energy: -148.672
Base-Backbone interact. energy: -0.011
local terms energy: -145.348212
where:
bonds (distance) C4'-P energy: -24.616
bonds (distance) P-C4' energy: -26.899
flat angles C4'-P-C4' energy: -25.636
flat angles P-C4'-P energy: -23.283
tors. eta vs tors. theta energy: -44.915
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: 1
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -520.584820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.584820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.938878 (E_RNA)
where:
Base-Base interactions energy: -371.229
where: short stacking energy: -146.786
Base-Backbone interact. energy: -0.008
local terms energy: -150.010775
where:
bonds (distance) C4'-P energy: -28.359
bonds (distance) P-C4' energy: -31.216
flat angles C4'-P-C4' energy: -22.010
flat angles P-C4'-P energy: -19.928
tors. eta vs tors. theta energy: -48.497
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -517.921100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.921100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.272439 (E_RNA)
where:
Base-Base interactions energy: -371.342
where: short stacking energy: -139.130
Base-Backbone interact. energy: 0.074
local terms energy: -147.120992
where:
bonds (distance) C4'-P energy: -26.411
bonds (distance) P-C4' energy: -26.403
flat angles C4'-P-C4' energy: -29.875
flat angles P-C4'-P energy: -22.371
tors. eta vs tors. theta energy: -42.061
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -500.441881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.441881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.687855 (E_RNA)
where:
Base-Base interactions energy: -354.133
where: short stacking energy: -137.226
Base-Backbone interact. energy: -0.033
local terms energy: -146.521400
where:
bonds (distance) C4'-P energy: -20.394
bonds (distance) P-C4' energy: -22.595
flat angles C4'-P-C4' energy: -34.705
flat angles P-C4'-P energy: -22.188
tors. eta vs tors. theta energy: -46.639
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: 8, replica: 3
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -497.025705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.025705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.491350 (E_RNA)
where:
Base-Base interactions energy: -363.682
where: short stacking energy: -139.467
Base-Backbone interact. energy: -0.125
local terms energy: -133.683784
where:
bonds (distance) C4'-P energy: -22.448
bonds (distance) P-C4' energy: -25.031
flat angles C4'-P-C4' energy: -24.163
flat angles P-C4'-P energy: -21.416
tors. eta vs tors. theta energy: -40.626
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -432.326245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.326245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.968085 (E_RNA)
where:
Base-Base interactions energy: -303.709
where: short stacking energy: -107.062
Base-Backbone interact. energy: 1.536
local terms energy: -131.794829
where:
bonds (distance) C4'-P energy: -23.935
bonds (distance) P-C4' energy: -32.211
flat angles C4'-P-C4' energy: -27.125
flat angles P-C4'-P energy: -16.749
tors. eta vs tors. theta energy: -31.775
Dist. restrs. and SS energy: 1.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -408.166690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.166690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.989511 (E_RNA)
where:
Base-Base interactions energy: -292.660
where: short stacking energy: -108.639
Base-Backbone interact. energy: 3.693
local terms energy: -121.021984
where:
bonds (distance) C4'-P energy: -22.678
bonds (distance) P-C4' energy: -18.293
flat angles C4'-P-C4' energy: -28.774
flat angles P-C4'-P energy: -19.095
tors. eta vs tors. theta energy: -32.181
Dist. restrs. and SS energy: 1.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -558.936634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.936634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.130668 (E_RNA)
where:
Base-Base interactions energy: -397.420
where: short stacking energy: -154.642
Base-Backbone interact. energy: -0.004
local terms energy: -161.706882
where:
bonds (distance) C4'-P energy: -31.327
bonds (distance) P-C4' energy: -28.180
flat angles C4'-P-C4' energy: -31.391
flat angles P-C4'-P energy: -24.557
tors. eta vs tors. theta energy: -46.253
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -553.456155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.456155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.592227 (E_RNA)
where:
Base-Base interactions energy: -397.042
where: short stacking energy: -149.200
Base-Backbone interact. energy: -0.042
local terms energy: -156.508244
where:
bonds (distance) C4'-P energy: -27.352
bonds (distance) P-C4' energy: -30.347
flat angles C4'-P-C4' energy: -26.994
flat angles P-C4'-P energy: -22.490
tors. eta vs tors. theta energy: -49.325
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: 3, replica: 5
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -533.915492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.915492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.362044 (E_RNA)
where:
Base-Base interactions energy: -380.945
where: short stacking energy: -143.787
Base-Backbone interact. energy: -0.070
local terms energy: -153.690265
where:
bonds (distance) C4'-P energy: -27.004
bonds (distance) P-C4' energy: -23.099
flat angles C4'-P-C4' energy: -35.557
flat angles P-C4'-P energy: -22.079
tors. eta vs tors. theta energy: -45.951
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -526.564377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.564377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.959685 (E_RNA)
where:
Base-Base interactions energy: -376.402
where: short stacking energy: -149.526
Base-Backbone interact. energy: -0.124
local terms energy: -153.634182
where:
bonds (distance) C4'-P energy: -26.289
bonds (distance) P-C4' energy: -27.535
flat angles C4'-P-C4' energy: -30.452
flat angles P-C4'-P energy: -18.942
tors. eta vs tors. theta energy: -50.415
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.201 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -526.104279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.104279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.331873 (E_RNA)
where:
Base-Base interactions energy: -376.945
where: short stacking energy: -138.980
Base-Backbone interact. energy: -0.049
local terms energy: -149.337829
where:
bonds (distance) C4'-P energy: -27.009
bonds (distance) P-C4' energy: -22.134
flat angles C4'-P-C4' energy: -30.259
flat angles P-C4'-P energy: -22.425
tors. eta vs tors. theta energy: -47.511
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -514.277695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.277695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.539739 (E_RNA)
where:
Base-Base interactions energy: -375.361
where: short stacking energy: -141.178
Base-Backbone interact. energy: -0.002
local terms energy: -139.177108
where:
bonds (distance) C4'-P energy: -18.510
bonds (distance) P-C4' energy: -24.356
flat angles C4'-P-C4' energy: -30.802
flat angles P-C4'-P energy: -22.651
tors. eta vs tors. theta energy: -42.858
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: 7, replica: 4
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -506.823548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.823548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.700109 (E_RNA)
where:
Base-Base interactions energy: -362.224
where: short stacking energy: -135.482
Base-Backbone interact. energy: -0.587
local terms energy: -145.572193
where:
bonds (distance) C4'-P energy: -23.403
bonds (distance) P-C4' energy: -27.753
flat angles C4'-P-C4' energy: -30.310
flat angles P-C4'-P energy: -20.937
tors. eta vs tors. theta energy: -43.169
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -500.012287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.012287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.218915 (E_RNA)
where:
Base-Base interactions energy: -363.712
where: short stacking energy: -139.615
Base-Backbone interact. energy: -0.089
local terms energy: -136.417304
where:
bonds (distance) C4'-P energy: -23.844
bonds (distance) P-C4' energy: -20.042
flat angles C4'-P-C4' energy: -28.369
flat angles P-C4'-P energy: -20.347
tors. eta vs tors. theta energy: -43.815
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: 9, replica: 6
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -445.368722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.368722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.637490 (E_RNA)
where:
Base-Base interactions energy: -327.327
where: short stacking energy: -118.350
Base-Backbone interact. energy: 1.911
local terms energy: -121.221475
where:
bonds (distance) C4'-P energy: -21.763
bonds (distance) P-C4' energy: -19.014
flat angles C4'-P-C4' energy: -21.111
flat angles P-C4'-P energy: -21.841
tors. eta vs tors. theta energy: -37.493
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -433.228094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.228094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.333319 (E_RNA)
where:
Base-Base interactions energy: -316.914
where: short stacking energy: -119.220
Base-Backbone interact. energy: -0.421
local terms energy: -117.997826
where:
bonds (distance) C4'-P energy: -21.694
bonds (distance) P-C4' energy: -25.174
flat angles C4'-P-C4' energy: -26.870
flat angles P-C4'-P energy: -13.373
tors. eta vs tors. theta energy: -30.887
Dist. restrs. and SS energy: 2.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -558.921644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.921644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.120239 (E_RNA)
where:
Base-Base interactions energy: -390.089
where: short stacking energy: -152.404
Base-Backbone interact. energy: -0.001
local terms energy: -169.030948
where:
bonds (distance) C4'-P energy: -27.286
bonds (distance) P-C4' energy: -33.312
flat angles C4'-P-C4' energy: -30.104
flat angles P-C4'-P energy: -28.052
tors. eta vs tors. theta energy: -50.275
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -555.866670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.866670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.116583 (E_RNA)
where:
Base-Base interactions energy: -387.110
where: short stacking energy: -150.515
Base-Backbone interact. energy: -0.004
local terms energy: -169.003276
where:
bonds (distance) C4'-P energy: -32.968
bonds (distance) P-C4' energy: -29.298
flat angles C4'-P-C4' energy: -34.724
flat angles P-C4'-P energy: -18.586
tors. eta vs tors. theta energy: -53.427
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: 171
Temperature: 1.000000
Total energy: -528.217655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.217655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.573133 (E_RNA)
where:
Base-Base interactions energy: -380.380
where: short stacking energy: -144.992
Base-Backbone interact. energy: -0.023
local terms energy: -148.170010
where:
bonds (distance) C4'-P energy: -22.401
bonds (distance) P-C4' energy: -26.608
flat angles C4'-P-C4' energy: -30.883
flat angles P-C4'-P energy: -21.757
tors. eta vs tors. theta energy: -46.520
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -522.045683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.045683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.145766 (E_RNA)
where:
Base-Base interactions energy: -376.365
where: short stacking energy: -142.186
Base-Backbone interact. energy: -0.005
local terms energy: -145.824446
where:
bonds (distance) C4'-P energy: -28.937
bonds (distance) P-C4' energy: -29.109
flat angles C4'-P-C4' energy: -22.920
flat angles P-C4'-P energy: -21.029
tors. eta vs tors. theta energy: -43.829
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -515.103446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.103446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.343031 (E_RNA)
where:
Base-Base interactions energy: -376.080
where: short stacking energy: -139.827
Base-Backbone interact. energy: 1.559
local terms energy: -145.193486
where:
bonds (distance) C4'-P energy: -23.626
bonds (distance) P-C4' energy: -30.828
flat angles C4'-P-C4' energy: -26.006
flat angles P-C4'-P energy: -21.537
tors. eta vs tors. theta energy: -43.196
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.372 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -524.038009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.038009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.187236 (E_RNA)
where:
Base-Base interactions energy: -387.289
where: short stacking energy: -144.195
Base-Backbone interact. energy: -0.033
local terms energy: -137.025554
where:
bonds (distance) C4'-P energy: -23.200
bonds (distance) P-C4' energy: -18.375
flat angles C4'-P-C4' energy: -28.367
flat angles P-C4'-P energy: -22.477
tors. eta vs tors. theta energy: -44.606
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -518.436769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.436769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.596034 (E_RNA)
where:
Base-Base interactions energy: -374.545
where: short stacking energy: -137.654
Base-Backbone interact. energy: -0.585
local terms energy: -143.466905
where:
bonds (distance) C4'-P energy: -23.044
bonds (distance) P-C4' energy: -23.602
flat angles C4'-P-C4' energy: -30.295
flat angles P-C4'-P energy: -20.759
tors. eta vs tors. theta energy: -45.767
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: 8, replica: 3
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -509.853926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.853926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.210486 (E_RNA)
where:
Base-Base interactions energy: -360.976
where: short stacking energy: -137.063
Base-Backbone interact. energy: 1.149
local terms energy: -150.383234
where:
bonds (distance) C4'-P energy: -27.983
bonds (distance) P-C4' energy: -28.545
flat angles C4'-P-C4' energy: -26.463
flat angles P-C4'-P energy: -23.761
tors. eta vs tors. theta energy: -43.631
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: 9, replica: 6
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -421.598581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.598581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.660569 (E_RNA)
where:
Base-Base interactions energy: -295.522
where: short stacking energy: -111.085
Base-Backbone interact. energy: -0.249
local terms energy: -127.889523
where:
bonds (distance) C4'-P energy: -24.115
bonds (distance) P-C4' energy: -25.226
flat angles C4'-P-C4' energy: -26.924
flat angles P-C4'-P energy: -17.987
tors. eta vs tors. theta energy: -33.638
Dist. restrs. and SS energy: 2.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -400.085928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.085928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.184911 (E_RNA)
where:
Base-Base interactions energy: -284.792
where: short stacking energy: -109.949
Base-Backbone interact. energy: 1.141
local terms energy: -121.534674
where:
bonds (distance) C4'-P energy: -19.184
bonds (distance) P-C4' energy: -17.693
flat angles C4'-P-C4' energy: -29.182
flat angles P-C4'-P energy: -20.745
tors. eta vs tors. theta energy: -34.731
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: 1, replica: 2
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -557.579485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.579485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.773522 (E_RNA)
where:
Base-Base interactions energy: -393.979
where: short stacking energy: -154.985
Base-Backbone interact. energy: -0.002
local terms energy: -163.792332
where:
bonds (distance) C4'-P energy: -29.666
bonds (distance) P-C4' energy: -31.413
flat angles C4'-P-C4' energy: -31.646
flat angles P-C4'-P energy: -22.145
tors. eta vs tors. theta energy: -48.924
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -546.744359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.744359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.052582 (E_RNA)
where:
Base-Base interactions energy: -380.853
where: short stacking energy: -146.284
Base-Backbone interact. energy: -0.004
local terms energy: -166.195688
where:
bonds (distance) C4'-P energy: -29.463
bonds (distance) P-C4' energy: -30.342
flat angles C4'-P-C4' energy: -33.808
flat angles P-C4'-P energy: -24.740
tors. eta vs tors. theta energy: -47.843
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: 8
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -530.567208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.567208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.694638 (E_RNA)
where:
Base-Base interactions energy: -380.871
where: short stacking energy: -145.244
Base-Backbone interact. energy: -0.007
local terms energy: -151.367477
where:
bonds (distance) C4'-P energy: -30.624
bonds (distance) P-C4' energy: -28.447
flat angles C4'-P-C4' energy: -27.955
flat angles P-C4'-P energy: -19.932
tors. eta vs tors. theta energy: -44.409
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -522.791151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.791151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.901014 (E_RNA)
where:
Base-Base interactions energy: -375.246
where: short stacking energy: -143.842
Base-Backbone interact. energy: -0.085
local terms energy: -147.569797
where:
bonds (distance) C4'-P energy: -27.684
bonds (distance) P-C4' energy: -27.737
flat angles C4'-P-C4' energy: -29.647
flat angles P-C4'-P energy: -19.808
tors. eta vs tors. theta energy: -42.694
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: 5, replica: 1
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -519.376411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.376411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.548737 (E_RNA)
where:
Base-Base interactions energy: -370.903
where: short stacking energy: -132.486
Base-Backbone interact. energy: -0.014
local terms energy: -149.609813
where:
bonds (distance) C4'-P energy: -29.109
bonds (distance) P-C4' energy: -26.088
flat angles C4'-P-C4' energy: -30.139
flat angles P-C4'-P energy: -19.389
tors. eta vs tors. theta energy: -44.885
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -512.697485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.697485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.002343 (E_RNA)
where:
Base-Base interactions energy: -364.534
where: short stacking energy: -137.568
Base-Backbone interact. energy: 2.499
local terms energy: -154.511872
where:
bonds (distance) C4'-P energy: -26.109
bonds (distance) P-C4' energy: -28.656
flat angles C4'-P-C4' energy: -32.498
flat angles P-C4'-P energy: -23.575
tors. eta vs tors. theta energy: -43.673
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.545 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -516.673935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.673935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.595768 (E_RNA)
where:
Base-Base interactions energy: -370.154
where: short stacking energy: -138.876
Base-Backbone interact. energy: -0.605
local terms energy: -148.329737
where:
bonds (distance) C4'-P energy: -28.345
bonds (distance) P-C4' energy: -25.034
flat angles C4'-P-C4' energy: -29.459
flat angles P-C4'-P energy: -19.558
tors. eta vs tors. theta energy: -45.935
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -492.975995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.975995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.292902 (E_RNA)
where:
Base-Base interactions energy: -364.778
where: short stacking energy: -132.338
Base-Backbone interact. energy: -0.122
local terms energy: -128.392661
where:
bonds (distance) C4'-P energy: -25.143
bonds (distance) P-C4' energy: -18.191
flat angles C4'-P-C4' energy: -28.992
flat angles P-C4'-P energy: -17.251
tors. eta vs tors. theta energy: -38.815
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: 10
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -434.902966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.902966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.480431 (E_RNA)
where:
Base-Base interactions energy: -306.121
where: short stacking energy: -110.896
Base-Backbone interact. energy: -1.234
local terms energy: -129.125893
where:
bonds (distance) C4'-P energy: -28.537
bonds (distance) P-C4' energy: -22.560
flat angles C4'-P-C4' energy: -28.156
flat angles P-C4'-P energy: -17.615
tors. eta vs tors. theta energy: -32.259
Dist. restrs. and SS energy: 1.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -408.829064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.829064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.073317 (E_RNA)
where:
Base-Base interactions energy: -303.302
where: short stacking energy: -110.489
Base-Backbone interact. energy: 0.507
local terms energy: -111.278841
where:
bonds (distance) C4'-P energy: -23.330
bonds (distance) P-C4' energy: -29.342
flat angles C4'-P-C4' energy: -18.035
flat angles P-C4'-P energy: -8.243
tors. eta vs tors. theta energy: -32.329
Dist. restrs. and SS energy: 5.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -559.383858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.383858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.839424 (E_RNA)
where:
Base-Base interactions energy: -391.112
where: short stacking energy: -153.835
Base-Backbone interact. energy: -0.002
local terms energy: -168.725420
where:
bonds (distance) C4'-P energy: -29.456
bonds (distance) P-C4' energy: -31.962
flat angles C4'-P-C4' energy: -31.592
flat angles P-C4'-P energy: -25.422
tors. eta vs tors. theta energy: -50.295
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: 2, replica: 8
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -542.486342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.486342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.645630 (E_RNA)
where:
Base-Base interactions energy: -389.270
where: short stacking energy: -147.549
Base-Backbone interact. energy: -0.001
local terms energy: -153.444148
where:
bonds (distance) C4'-P energy: -29.001
bonds (distance) P-C4' energy: -31.469
flat angles C4'-P-C4' energy: -30.145
flat angles P-C4'-P energy: -18.902
tors. eta vs tors. theta energy: -43.928
Dist. restrs. and SS energy: 0.159 (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: 9
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -542.462368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.462368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.487924 (E_RNA)
where:
Base-Base interactions energy: -392.629
where: short stacking energy: -151.542
Base-Backbone interact. energy: -0.001
local terms energy: -149.858090
where:
bonds (distance) C4'-P energy: -24.818
bonds (distance) P-C4' energy: -20.298
flat angles C4'-P-C4' energy: -32.764
flat angles P-C4'-P energy: -21.671
tors. eta vs tors. theta energy: -50.306
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: 4, replica: 5
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -538.005984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.005984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.170840 (E_RNA)
where:
Base-Base interactions energy: -377.768
where: short stacking energy: -152.050
Base-Backbone interact. energy: -0.652
local terms energy: -159.782175
where:
bonds (distance) C4'-P energy: -27.281
bonds (distance) P-C4' energy: -26.009
flat angles C4'-P-C4' energy: -32.168
flat angles P-C4'-P energy: -22.993
tors. eta vs tors. theta energy: -51.332
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -521.037068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.037068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.229657 (E_RNA)
where:
Base-Base interactions energy: -380.173
where: short stacking energy: -144.594
Base-Backbone interact. energy: -0.023
local terms energy: -141.033157
where:
bonds (distance) C4'-P energy: -21.986
bonds (distance) P-C4' energy: -24.163
flat angles C4'-P-C4' energy: -31.402
flat angles P-C4'-P energy: -18.488
tors. eta vs tors. theta energy: -44.993
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: 6, replica: 7
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -518.671797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.671797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.818448 (E_RNA)
where:
Base-Base interactions energy: -370.389
where: short stacking energy: -139.305
Base-Backbone interact. energy: -0.131
local terms energy: -151.800267
where:
bonds (distance) C4'-P energy: -25.467
bonds (distance) P-C4' energy: -27.022
flat angles C4'-P-C4' energy: -31.970
flat angles P-C4'-P energy: -21.183
tors. eta vs tors. theta energy: -46.158
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.501 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -513.153245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.153245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.451801 (E_RNA)
where:
Base-Base interactions energy: -371.977
where: short stacking energy: -144.994
Base-Backbone interact. energy: -0.101
local terms energy: -142.461615
where:
bonds (distance) C4'-P energy: -23.606
bonds (distance) P-C4' energy: -25.620
flat angles C4'-P-C4' energy: -24.382
flat angles P-C4'-P energy: -22.822
tors. eta vs tors. theta energy: -46.030
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -490.118096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.118096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.810649 (E_RNA)
where:
Base-Base interactions energy: -354.892
where: short stacking energy: -134.249
Base-Backbone interact. energy: -0.174
local terms energy: -135.743938
where:
bonds (distance) C4'-P energy: -21.520
bonds (distance) P-C4' energy: -21.733
flat angles C4'-P-C4' energy: -28.999
flat angles P-C4'-P energy: -21.044
tors. eta vs tors. theta energy: -42.448
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: 9, replica: 10
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -444.133660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.133660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.689145 (E_RNA)
where:
Base-Base interactions energy: -327.299
where: short stacking energy: -123.442
Base-Backbone interact. energy: -0.928
local terms energy: -118.462052
where:
bonds (distance) C4'-P energy: -19.019
bonds (distance) P-C4' energy: -28.029
flat angles C4'-P-C4' energy: -19.340
flat angles P-C4'-P energy: -18.513
tors. eta vs tors. theta energy: -33.561
Dist. restrs. and SS energy: 2.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -406.343068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.343068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.226949 (E_RNA)
where:
Base-Base interactions energy: -279.422
where: short stacking energy: -89.934
Base-Backbone interact. energy: -0.615
local terms energy: -127.189100
where:
bonds (distance) C4'-P energy: -26.524
bonds (distance) P-C4' energy: -25.279
flat angles C4'-P-C4' energy: -26.759
flat angles P-C4'-P energy: -19.457
tors. eta vs tors. theta energy: -29.170
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: 1, replica: 8
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -558.986336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.986336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.227161 (E_RNA)
where:
Base-Base interactions energy: -396.621
where: short stacking energy: -159.177
Base-Backbone interact. energy: -0.041
local terms energy: -163.858461
where:
bonds (distance) C4'-P energy: -30.535
bonds (distance) P-C4' energy: -29.143
flat angles C4'-P-C4' energy: -33.170
flat angles P-C4'-P energy: -21.803
tors. eta vs tors. theta energy: -49.208
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -555.758796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.758796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.086631 (E_RNA)
where:
Base-Base interactions energy: -389.742
where: short stacking energy: -153.751
Base-Backbone interact. energy: -0.124
local terms energy: -166.221143
where:
bonds (distance) C4'-P energy: -27.599
bonds (distance) P-C4' energy: -33.065
flat angles C4'-P-C4' energy: -32.059
flat angles P-C4'-P energy: -23.105
tors. eta vs tors. theta energy: -50.392
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: 5
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -544.663388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.663388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.944316 (E_RNA)
where:
Base-Base interactions energy: -398.221
where: short stacking energy: -157.547
Base-Backbone interact. energy: -0.004
local terms energy: -146.825771
where:
bonds (distance) C4'-P energy: -26.249
bonds (distance) P-C4' energy: -20.769
flat angles C4'-P-C4' energy: -29.933
flat angles P-C4'-P energy: -23.040
tors. eta vs tors. theta energy: -46.834
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -531.837973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.837973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.852909 (E_RNA)
where:
Base-Base interactions energy: -376.344
where: short stacking energy: -144.752
Base-Backbone interact. energy: -0.170
local terms energy: -155.339726
where:
bonds (distance) C4'-P energy: -21.196
bonds (distance) P-C4' energy: -30.938
flat angles C4'-P-C4' energy: -34.921
flat angles P-C4'-P energy: -23.563
tors. eta vs tors. theta energy: -44.721
Dist. restrs. and SS energy: 0.015 (S_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: 174
Temperature: 1.100000
Total energy: -529.145204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.145204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.373207 (E_RNA)
where:
Base-Base interactions energy: -383.826
where: short stacking energy: -146.102
Base-Backbone interact. energy: -0.295
local terms energy: -145.252255
where:
bonds (distance) C4'-P energy: -17.976
bonds (distance) P-C4' energy: -28.299
flat angles C4'-P-C4' energy: -29.674
flat angles P-C4'-P energy: -23.843
tors. eta vs tors. theta energy: -45.459
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -517.557272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.557272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.933828 (E_RNA)
where:
Base-Base interactions energy: -374.164
where: short stacking energy: -141.471
Base-Backbone interact. energy: -0.663
local terms energy: -143.106936
where:
bonds (distance) C4'-P energy: -25.424
bonds (distance) P-C4' energy: -23.004
flat angles C4'-P-C4' energy: -26.666
flat angles P-C4'-P energy: -22.765
tors. eta vs tors. theta energy: -45.248
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: 7, replica: 3
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -503.525928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.525928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.314390 (E_RNA)
where:
Base-Base interactions energy: -361.491
where: short stacking energy: -136.582
Base-Backbone interact. energy: -0.125
local terms energy: -142.699064
where:
bonds (distance) C4'-P energy: -21.155
bonds (distance) P-C4' energy: -30.964
flat angles C4'-P-C4' energy: -29.146
flat angles P-C4'-P energy: -20.276
tors. eta vs tors. theta energy: -41.157
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: 8, replica: 4
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -499.240388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.240388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.655390 (E_RNA)
where:
Base-Base interactions energy: -367.032
where: short stacking energy: -138.964
Base-Backbone interact. energy: -0.027
local terms energy: -135.467760
where:
bonds (distance) C4'-P energy: -25.855
bonds (distance) P-C4' energy: -17.469
flat angles C4'-P-C4' energy: -26.924
flat angles P-C4'-P energy: -17.541
tors. eta vs tors. theta energy: -47.679
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.871 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -424.158488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.158488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.945210 (E_RNA)
where:
Base-Base interactions energy: -308.891
where: short stacking energy: -100.469
Base-Backbone interact. energy: 0.581
local terms energy: -118.635960
where:
bonds (distance) C4'-P energy: -22.821
bonds (distance) P-C4' energy: -25.019
flat angles C4'-P-C4' energy: -22.711
flat angles P-C4'-P energy: -19.519
tors. eta vs tors. theta energy: -28.565
Dist. restrs. and SS energy: 2.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -394.217933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.217933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.982861 (E_RNA)
where:
Base-Base interactions energy: -279.749
where: short stacking energy: -97.203
Base-Backbone interact. energy: -0.670
local terms energy: -115.564311
where:
bonds (distance) C4'-P energy: -21.232
bonds (distance) P-C4' energy: -29.259
flat angles C4'-P-C4' energy: -22.253
flat angles P-C4'-P energy: -18.059
tors. eta vs tors. theta energy: -24.762
Dist. restrs. and SS energy: 1.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -554.449215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.449215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.520263 (E_RNA)
where:
Base-Base interactions energy: -394.613
where: short stacking energy: -155.392
Base-Backbone interact. energy: -0.001
local terms energy: -159.906299
where:
bonds (distance) C4'-P energy: -30.970
bonds (distance) P-C4' energy: -25.797
flat angles C4'-P-C4' energy: -31.944
flat angles P-C4'-P energy: -21.970
tors. eta vs tors. theta energy: -49.225
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: 2, replica: 5
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -544.347527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.347527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.461851 (E_RNA)
where:
Base-Base interactions energy: -393.900
where: short stacking energy: -153.265
Base-Backbone interact. energy: -0.736
local terms energy: -149.826422
where:
bonds (distance) C4'-P energy: -26.022
bonds (distance) P-C4' energy: -26.385
flat angles C4'-P-C4' energy: -31.819
flat angles P-C4'-P energy: -21.506
tors. eta vs tors. theta energy: -44.094
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -532.710589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.710589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.857383 (E_RNA)
where:
Base-Base interactions energy: -378.144
where: short stacking energy: -146.816
Base-Backbone interact. energy: -0.674
local terms energy: -154.039457
where:
bonds (distance) C4'-P energy: -22.043
bonds (distance) P-C4' energy: -30.878
flat angles C4'-P-C4' energy: -34.100
flat angles P-C4'-P energy: -20.256
tors. eta vs tors. theta energy: -46.762
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: 9
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -536.155172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.155172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.395136 (E_RNA)
where:
Base-Base interactions energy: -387.523
where: short stacking energy: -148.107
Base-Backbone interact. energy: -0.050
local terms energy: -148.822744
where:
bonds (distance) C4'-P energy: -25.531
bonds (distance) P-C4' energy: -23.814
flat angles C4'-P-C4' energy: -34.408
flat angles P-C4'-P energy: -20.300
tors. eta vs tors. theta energy: -44.770
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: 5, replica: 7
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -534.878238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.878238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.059337 (E_RNA)
where:
Base-Base interactions energy: -386.920
where: short stacking energy: -148.927
Base-Backbone interact. energy: -0.008
local terms energy: -148.131656
where:
bonds (distance) C4'-P energy: -22.928
bonds (distance) P-C4' energy: -24.554
flat angles C4'-P-C4' energy: -29.781
flat angles P-C4'-P energy: -23.306
tors. eta vs tors. theta energy: -47.563
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: 6, replica: 1
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -529.786685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.786685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.939004 (E_RNA)
where:
Base-Base interactions energy: -372.213
where: short stacking energy: -138.961
Base-Backbone interact. energy: -0.631
local terms energy: -157.095198
where:
bonds (distance) C4'-P energy: -25.547
bonds (distance) P-C4' energy: -27.035
flat angles C4'-P-C4' energy: -33.026
flat angles P-C4'-P energy: -25.479
tors. eta vs tors. theta energy: -46.008
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: 3
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -503.896161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.896161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.288934 (E_RNA)
where:
Base-Base interactions energy: -372.403
where: short stacking energy: -136.817
Base-Backbone interact. energy: 1.296
local terms energy: -133.181864
where:
bonds (distance) C4'-P energy: -23.183
bonds (distance) P-C4' energy: -23.293
flat angles C4'-P-C4' energy: -26.996
flat angles P-C4'-P energy: -19.033
tors. eta vs tors. theta energy: -40.678
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: 4
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -490.115726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.115726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.720681 (E_RNA)
where:
Base-Base interactions energy: -351.367
where: short stacking energy: -130.940
Base-Backbone interact. energy: -0.106
local terms energy: -139.375683
where:
bonds (distance) C4'-P energy: -22.181
bonds (distance) P-C4' energy: -28.595
flat angles C4'-P-C4' energy: -29.115
flat angles P-C4'-P energy: -16.576
tors. eta vs tors. theta energy: -42.908
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -433.613126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.613126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.158900 (E_RNA)
where:
Base-Base interactions energy: -307.943
where: short stacking energy: -108.153
Base-Backbone interact. energy: -0.293
local terms energy: -125.923414
where:
bonds (distance) C4'-P energy: -25.618
bonds (distance) P-C4' energy: -30.965
flat angles C4'-P-C4' energy: -25.011
flat angles P-C4'-P energy: -12.493
tors. eta vs tors. theta energy: -31.837
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: 10, replica: 6
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -401.784501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.784501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.977991 (E_RNA)
where:
Base-Base interactions energy: -305.208
where: short stacking energy: -102.057
Base-Backbone interact. energy: 0.237
local terms energy: -100.007296
where:
bonds (distance) C4'-P energy: -14.885
bonds (distance) P-C4' energy: -23.656
flat angles C4'-P-C4' energy: -21.659
flat angles P-C4'-P energy: -14.822
tors. eta vs tors. theta energy: -24.985
Dist. restrs. and SS energy: 3.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -559.449228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.449228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.508017 (E_RNA)
where:
Base-Base interactions energy: -401.057
where: short stacking energy: -156.446
Base-Backbone interact. energy: -0.285
local terms energy: -158.429854
where:
bonds (distance) C4'-P energy: -28.049
bonds (distance) P-C4' energy: -29.405
flat angles C4'-P-C4' energy: -31.209
flat angles P-C4'-P energy: -21.601
tors. eta vs tors. theta energy: -48.167
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -550.114855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.114855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.899367 (E_RNA)
where:
Base-Base interactions energy: -387.457
where: short stacking energy: -146.638
Base-Backbone interact. energy: -0.000
local terms energy: -163.442451
where:
bonds (distance) C4'-P energy: -31.533
bonds (distance) P-C4' energy: -26.388
flat angles C4'-P-C4' energy: -30.781
flat angles P-C4'-P energy: -24.973
tors. eta vs tors. theta energy: -49.767
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -536.817037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.817037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.101091 (E_RNA)
where:
Base-Base interactions energy: -389.360
where: short stacking energy: -151.357
Base-Backbone interact. energy: -0.004
local terms energy: -147.736329
where:
bonds (distance) C4'-P energy: -22.355
bonds (distance) P-C4' energy: -20.294
flat angles C4'-P-C4' energy: -34.726
flat angles P-C4'-P energy: -24.736
tors. eta vs tors. theta energy: -45.624
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: 176
Temperature: 1.050000
Total energy: -532.464049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.464049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.909527 (E_RNA)
where:
Base-Base interactions energy: -377.104
where: short stacking energy: -149.604
Base-Backbone interact. energy: -0.015
local terms energy: -155.790206
where:
bonds (distance) C4'-P energy: -17.523
bonds (distance) P-C4' energy: -28.355
flat angles C4'-P-C4' energy: -31.688
flat angles P-C4'-P energy: -29.037
tors. eta vs tors. theta energy: -49.187
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: 176
Temperature: 1.100000
Total energy: -532.100087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.100087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.227749 (E_RNA)
where:
Base-Base interactions energy: -378.347
where: short stacking energy: -142.525
Base-Backbone interact. energy: -0.123
local terms energy: -153.758015
where:
bonds (distance) C4'-P energy: -28.193
bonds (distance) P-C4' energy: -23.632
flat angles C4'-P-C4' energy: -31.585
flat angles P-C4'-P energy: -23.576
tors. eta vs tors. theta energy: -46.772
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: 6, replica: 7
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -513.442083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.442083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.784240 (E_RNA)
where:
Base-Base interactions energy: -371.246
where: short stacking energy: -143.500
Base-Backbone interact. energy: -0.412
local terms energy: -142.625267
where:
bonds (distance) C4'-P energy: -24.703
bonds (distance) P-C4' energy: -23.578
flat angles C4'-P-C4' energy: -29.583
flat angles P-C4'-P energy: -19.543
tors. eta vs tors. theta energy: -45.218
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -498.233203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.233203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.970346 (E_RNA)
where:
Base-Base interactions energy: -353.876
where: short stacking energy: -133.551
Base-Backbone interact. energy: -0.009
local terms energy: -145.086164
where:
bonds (distance) C4'-P energy: -25.923
bonds (distance) P-C4' energy: -25.799
flat angles C4'-P-C4' energy: -29.776
flat angles P-C4'-P energy: -18.874
tors. eta vs tors. theta energy: -44.715
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: 8, replica: 4
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -511.796426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.796426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.537061 (E_RNA)
where:
Base-Base interactions energy: -365.354
where: short stacking energy: -141.527
Base-Backbone interact. energy: -0.146
local terms energy: -147.400481
where:
bonds (distance) C4'-P energy: -18.100
bonds (distance) P-C4' energy: -31.047
flat angles C4'-P-C4' energy: -29.675
flat angles P-C4'-P energy: -24.463
tors. eta vs tors. theta energy: -44.116
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -419.577506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.577506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.934354 (E_RNA)
where:
Base-Base interactions energy: -312.577
where: short stacking energy: -114.081
Base-Backbone interact. energy: 0.926
local terms energy: -110.283066
where:
bonds (distance) C4'-P energy: -20.986
bonds (distance) P-C4' energy: -19.861
flat angles C4'-P-C4' energy: -25.330
flat angles P-C4'-P energy: -15.459
tors. eta vs tors. theta energy: -28.646
Dist. restrs. and SS energy: 2.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -405.294853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.294853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.033365 (E_RNA)
where:
Base-Base interactions energy: -291.239
where: short stacking energy: -102.397
Base-Backbone interact. energy: -0.389
local terms energy: -117.405207
where:
bonds (distance) C4'-P energy: -22.821
bonds (distance) P-C4' energy: -25.472
flat angles C4'-P-C4' energy: -25.462
flat angles P-C4'-P energy: -14.030
tors. eta vs tors. theta energy: -29.620
Dist. restrs. and SS energy: 3.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -556.442591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.442591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.704650 (E_RNA)
where:
Base-Base interactions energy: -397.614
where: short stacking energy: -152.685
Base-Backbone interact. energy: -0.002
local terms energy: -159.088906
where:
bonds (distance) C4'-P energy: -25.060
bonds (distance) P-C4' energy: -32.525
flat angles C4'-P-C4' energy: -30.251
flat angles P-C4'-P energy: -23.264
tors. eta vs tors. theta energy: -47.988
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: 9
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -554.667890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.667890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.968176 (E_RNA)
where:
Base-Base interactions energy: -387.685
where: short stacking energy: -151.926
Base-Backbone interact. energy: -0.314
local terms energy: -167.238363
where:
bonds (distance) C4'-P energy: -28.596
bonds (distance) P-C4' energy: -29.111
flat angles C4'-P-C4' energy: -35.966
flat angles P-C4'-P energy: -25.647
tors. eta vs tors. theta energy: -47.918
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -540.731173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.731173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.837952 (E_RNA)
where:
Base-Base interactions energy: -376.767
where: short stacking energy: -143.185
Base-Backbone interact. energy: -1.012
local terms energy: -163.059320
where:
bonds (distance) C4'-P energy: -28.800
bonds (distance) P-C4' energy: -33.818
flat angles C4'-P-C4' energy: -29.104
flat angles P-C4'-P energy: -25.651
tors. eta vs tors. theta energy: -45.686
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: 4, replica: 1
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -538.476287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.476287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.083005 (E_RNA)
where:
Base-Base interactions energy: -378.148
where: short stacking energy: -148.407
Base-Backbone interact. energy: -0.034
local terms energy: -160.900954
where:
bonds (distance) C4'-P energy: -29.894
bonds (distance) P-C4' energy: -26.744
flat angles C4'-P-C4' energy: -30.270
flat angles P-C4'-P energy: -24.941
tors. eta vs tors. theta energy: -49.052
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: 5, replica: 2
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -527.457781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.457781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.846163 (E_RNA)
where:
Base-Base interactions energy: -375.207
where: short stacking energy: -150.186
Base-Backbone interact. energy: -0.146
local terms energy: -152.492803
where:
bonds (distance) C4'-P energy: -23.580
bonds (distance) P-C4' energy: -26.438
flat angles C4'-P-C4' energy: -34.844
flat angles P-C4'-P energy: -22.961
tors. eta vs tors. theta energy: -44.670
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: 6, replica: 7
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -516.133841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.133841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.495123 (E_RNA)
where:
Base-Base interactions energy: -378.828
where: short stacking energy: -143.096
Base-Backbone interact. energy: -0.346
local terms energy: -137.321368
where:
bonds (distance) C4'-P energy: -21.413
bonds (distance) P-C4' energy: -12.150
flat angles C4'-P-C4' energy: -31.302
flat angles P-C4'-P energy: -24.983
tors. eta vs tors. theta energy: -47.473
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: 7, replica: 3
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -488.001776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.001776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.306295 (E_RNA)
where:
Base-Base interactions energy: -353.911
where: short stacking energy: -126.789
Base-Backbone interact. energy: -0.001
local terms energy: -134.393751
where:
bonds (distance) C4'-P energy: -19.458
bonds (distance) P-C4' energy: -27.949
flat angles C4'-P-C4' energy: -26.649
flat angles P-C4'-P energy: -23.234
tors. eta vs tors. theta energy: -37.104
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: 8, replica: 4
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -502.062189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.062189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.526105 (E_RNA)
where:
Base-Base interactions energy: -364.393
where: short stacking energy: -141.551
Base-Backbone interact. energy: 0.886
local terms energy: -139.019624
where:
bonds (distance) C4'-P energy: -24.168
bonds (distance) P-C4' energy: -18.474
flat angles C4'-P-C4' energy: -30.652
flat angles P-C4'-P energy: -19.388
tors. eta vs tors. theta energy: -46.339
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: 9, replica: 6
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -408.505795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.505795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.422668 (E_RNA)
where:
Base-Base interactions energy: -299.824
where: short stacking energy: -107.287
Base-Backbone interact. energy: -0.580
local terms energy: -116.018590
where:
bonds (distance) C4'-P energy: -27.348
bonds (distance) P-C4' energy: -20.931
flat angles C4'-P-C4' energy: -27.474
flat angles P-C4'-P energy: -17.667
tors. eta vs tors. theta energy: -22.599
Dist. restrs. and SS energy: 7.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -392.474638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.474638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.418751 (E_RNA)
where:
Base-Base interactions energy: -290.100
where: short stacking energy: -103.679
Base-Backbone interact. energy: 1.342
local terms energy: -106.660516
where:
bonds (distance) C4'-P energy: -19.458
bonds (distance) P-C4' energy: -28.007
flat angles C4'-P-C4' energy: -20.638
flat angles P-C4'-P energy: -9.202
tors. eta vs tors. theta energy: -29.355
Dist. restrs. and SS energy: 2.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -552.846664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.846664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.036024 (E_RNA)
where:
Base-Base interactions energy: -387.860
where: short stacking energy: -150.784
Base-Backbone interact. energy: -0.423
local terms energy: -164.753262
where:
bonds (distance) C4'-P energy: -29.700
bonds (distance) P-C4' energy: -33.313
flat angles C4'-P-C4' energy: -30.668
flat angles P-C4'-P energy: -23.207
tors. eta vs tors. theta energy: -47.865
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: 9
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -542.952804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.952804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.082951 (E_RNA)
where:
Base-Base interactions energy: -394.177
where: short stacking energy: -149.384
Base-Backbone interact. energy: -0.001
local terms energy: -148.904457
where:
bonds (distance) C4'-P energy: -16.411
bonds (distance) P-C4' energy: -29.670
flat angles C4'-P-C4' energy: -28.023
flat angles P-C4'-P energy: -27.158
tors. eta vs tors. theta energy: -47.643
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: 1
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -548.512164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.512164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.667396 (E_RNA)
where:
Base-Base interactions energy: -393.081
where: short stacking energy: -156.198
Base-Backbone interact. energy: -0.020
local terms energy: -155.566420
where:
bonds (distance) C4'-P energy: -20.478
bonds (distance) P-C4' energy: -31.411
flat angles C4'-P-C4' energy: -30.524
flat angles P-C4'-P energy: -24.320
tors. eta vs tors. theta energy: -48.834
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -535.470751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.470751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.877824 (E_RNA)
where:
Base-Base interactions energy: -386.251
where: short stacking energy: -145.488
Base-Backbone interact. energy: -0.000
local terms energy: -149.626607
where:
bonds (distance) C4'-P energy: -23.677
bonds (distance) P-C4' energy: -24.650
flat angles C4'-P-C4' energy: -32.242
flat angles P-C4'-P energy: -24.377
tors. eta vs tors. theta energy: -44.681
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: 7
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -529.968287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.968287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.240630 (E_RNA)
where:
Base-Base interactions energy: -377.643
where: short stacking energy: -148.385
Base-Backbone interact. energy: -0.001
local terms energy: -152.597184
where:
bonds (distance) C4'-P energy: -24.561
bonds (distance) P-C4' energy: -28.674
flat angles C4'-P-C4' energy: -30.287
flat angles P-C4'-P energy: -22.165
tors. eta vs tors. theta energy: -46.910
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: 6, replica: 2
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -517.919572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.919572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.594545 (E_RNA)
where:
Base-Base interactions energy: -374.134
where: short stacking energy: -139.760
Base-Backbone interact. energy: -0.165
local terms energy: -144.295797
where:
bonds (distance) C4'-P energy: -21.762
bonds (distance) P-C4' energy: -21.672
flat angles C4'-P-C4' energy: -32.137
flat angles P-C4'-P energy: -20.038
tors. eta vs tors. theta energy: -48.687
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: 4
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -510.728024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.728024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.858558 (E_RNA)
where:
Base-Base interactions energy: -366.543
where: short stacking energy: -142.484
Base-Backbone interact. energy: -0.731
local terms energy: -143.654515
where:
bonds (distance) C4'-P energy: -26.806
bonds (distance) P-C4' energy: -24.838
flat angles C4'-P-C4' energy: -28.177
flat angles P-C4'-P energy: -18.395
tors. eta vs tors. theta energy: -45.440
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -501.131211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.131211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.882180 (E_RNA)
where:
Base-Base interactions energy: -356.026
where: short stacking energy: -141.490
Base-Backbone interact. energy: -0.322
local terms energy: -145.534495
where:
bonds (distance) C4'-P energy: -23.429
bonds (distance) P-C4' energy: -30.005
flat angles C4'-P-C4' energy: -25.542
flat angles P-C4'-P energy: -23.551
tors. eta vs tors. theta energy: -43.007
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: 9, replica: 6
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -425.752852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.752852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.134990 (E_RNA)
where:
Base-Base interactions energy: -304.492
where: short stacking energy: -117.504
Base-Backbone interact. energy: -0.910
local terms energy: -122.732829
where:
bonds (distance) C4'-P energy: -21.401
bonds (distance) P-C4' energy: -17.119
flat angles C4'-P-C4' energy: -26.969
flat angles P-C4'-P energy: -19.096
tors. eta vs tors. theta energy: -38.148
Dist. restrs. and SS energy: 2.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -416.848530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.848530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.109660 (E_RNA)
where:
Base-Base interactions energy: -298.672
where: short stacking energy: -114.502
Base-Backbone interact. energy: 1.713
local terms energy: -123.150463
where:
bonds (distance) C4'-P energy: -19.317
bonds (distance) P-C4' energy: -24.663
flat angles C4'-P-C4' energy: -29.169
flat angles P-C4'-P energy: -20.592
tors. eta vs tors. theta energy: -29.409
Dist. restrs. and SS energy: 3.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -555.391809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.391809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.761355 (E_RNA)
where:
Base-Base interactions energy: -392.137
where: short stacking energy: -150.169
Base-Backbone interact. energy: -0.043
local terms energy: -163.581624
where:
bonds (distance) C4'-P energy: -26.083
bonds (distance) P-C4' energy: -32.063
flat angles C4'-P-C4' energy: -30.826
flat angles P-C4'-P energy: -26.035
tors. eta vs tors. theta energy: -48.575
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: 2, replica: 9
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -548.589808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.589808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.770834 (E_RNA)
where:
Base-Base interactions energy: -390.342
where: short stacking energy: -151.690
Base-Backbone interact. energy: -0.001
local terms energy: -158.428239
where:
bonds (distance) C4'-P energy: -27.419
bonds (distance) P-C4' energy: -31.943
flat angles C4'-P-C4' energy: -27.315
flat angles P-C4'-P energy: -24.170
tors. eta vs tors. theta energy: -47.581
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: 3, replica: 1
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -537.181106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.181106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.695054 (E_RNA)
where:
Base-Base interactions energy: -381.260
where: short stacking energy: -149.998
Base-Backbone interact. energy: -0.011
local terms energy: -156.424161
where:
bonds (distance) C4'-P energy: -28.472
bonds (distance) P-C4' energy: -29.183
flat angles C4'-P-C4' energy: -30.343
flat angles P-C4'-P energy: -23.380
tors. eta vs tors. theta energy: -45.046
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -531.359927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.359927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.536597 (E_RNA)
where:
Base-Base interactions energy: -381.462
where: short stacking energy: -141.276
Base-Backbone interact. energy: -0.297
local terms energy: -149.863586
where:
bonds (distance) C4'-P energy: -24.938
bonds (distance) P-C4' energy: -26.216
flat angles C4'-P-C4' energy: -31.535
flat angles P-C4'-P energy: -24.437
tors. eta vs tors. theta energy: -42.737
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -523.671815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.671815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.008120 (E_RNA)
where:
Base-Base interactions energy: -377.048
where: short stacking energy: -148.581
Base-Backbone interact. energy: -0.043
local terms energy: -146.916300
where:
bonds (distance) C4'-P energy: -25.250
bonds (distance) P-C4' energy: -30.269
flat angles C4'-P-C4' energy: -22.155
flat angles P-C4'-P energy: -20.199
tors. eta vs tors. theta energy: -49.043
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: 4
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -515.447263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.447263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.642538 (E_RNA)
where:
Base-Base interactions energy: -377.274
where: short stacking energy: -142.351
Base-Backbone interact. energy: 1.687
local terms energy: -140.055996
where:
bonds (distance) C4'-P energy: -17.264
bonds (distance) P-C4' energy: -26.211
flat angles C4'-P-C4' energy: -29.980
flat angles P-C4'-P energy: -20.358
tors. eta vs tors. theta energy: -46.244
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: 7, replica: 2
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -502.053411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.053411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.386083 (E_RNA)
where:
Base-Base interactions energy: -358.352
where: short stacking energy: -145.365
Base-Backbone interact. energy: -0.013
local terms energy: -144.021434
where:
bonds (distance) C4'-P energy: -22.059
bonds (distance) P-C4' energy: -30.164
flat angles C4'-P-C4' energy: -27.710
flat angles P-C4'-P energy: -19.038
tors. eta vs tors. theta energy: -45.051
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: 8, replica: 3
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -496.667768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.667768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.126995 (E_RNA)
where:
Base-Base interactions energy: -357.635
where: short stacking energy: -135.901
Base-Backbone interact. energy: -0.173
local terms energy: -139.319336
where:
bonds (distance) C4'-P energy: -26.701
bonds (distance) P-C4' energy: -24.656
flat angles C4'-P-C4' energy: -28.301
flat angles P-C4'-P energy: -12.963
tors. eta vs tors. theta energy: -46.698
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -432.887016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.887016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.764875 (E_RNA)
where:
Base-Base interactions energy: -313.464
where: short stacking energy: -115.182
Base-Backbone interact. energy: -1.033
local terms energy: -119.267912
where:
bonds (distance) C4'-P energy: -18.561
bonds (distance) P-C4' energy: -27.342
flat angles C4'-P-C4' energy: -21.599
flat angles P-C4'-P energy: -18.012
tors. eta vs tors. theta energy: -33.755
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -424.678778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.678778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.110393 (E_RNA)
where:
Base-Base interactions energy: -317.422
where: short stacking energy: -114.942
Base-Backbone interact. energy: -0.198
local terms energy: -109.489933
where:
bonds (distance) C4'-P energy: -22.031
bonds (distance) P-C4' energy: -24.651
flat angles C4'-P-C4' energy: -22.378
flat angles P-C4'-P energy: -7.347
tors. eta vs tors. theta energy: -33.083
Dist. restrs. and SS energy: 2.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -552.677296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.677296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.824277 (E_RNA)
where:
Base-Base interactions energy: -385.757
where: short stacking energy: -149.123
Base-Backbone interact. energy: -0.218
local terms energy: -166.849414
where:
bonds (distance) C4'-P energy: -32.737
bonds (distance) P-C4' energy: -27.927
flat angles C4'-P-C4' energy: -33.698
flat angles P-C4'-P energy: -25.943
tors. eta vs tors. theta energy: -46.545
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -546.682511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.682511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.910802 (E_RNA)
where:
Base-Base interactions energy: -390.446
where: short stacking energy: -147.588
Base-Backbone interact. energy: -0.001
local terms energy: -156.463356
where:
bonds (distance) C4'-P energy: -23.255
bonds (distance) P-C4' energy: -30.155
flat angles C4'-P-C4' energy: -29.689
flat angles P-C4'-P energy: -26.828
tors. eta vs tors. theta energy: -46.536
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -545.516314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.516314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.648560 (E_RNA)
where:
Base-Base interactions energy: -391.193
where: short stacking energy: -149.969
Base-Backbone interact. energy: 0.360
local terms energy: -154.815038
where:
bonds (distance) C4'-P energy: -19.779
bonds (distance) P-C4' energy: -30.750
flat angles C4'-P-C4' energy: -31.556
flat angles P-C4'-P energy: -23.862
tors. eta vs tors. theta energy: -48.867
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: 4, replica: 1
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -541.772145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.772145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.053944 (E_RNA)
where:
Base-Base interactions energy: -387.355
where: short stacking energy: -149.273
Base-Backbone interact. energy: -0.002
local terms energy: -154.697550
where:
bonds (distance) C4'-P energy: -27.028
bonds (distance) P-C4' energy: -21.727
flat angles C4'-P-C4' energy: -33.143
flat angles P-C4'-P energy: -24.372
tors. eta vs tors. theta energy: -48.427
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: 5, replica: 4
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -536.526074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.526074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.607773 (E_RNA)
where:
Base-Base interactions energy: -374.040
where: short stacking energy: -148.993
Base-Backbone interact. energy: -0.013
local terms energy: -162.553941
where:
bonds (distance) C4'-P energy: -26.517
bonds (distance) P-C4' energy: -29.474
flat angles C4'-P-C4' energy: -33.680
flat angles P-C4'-P energy: -25.525
tors. eta vs tors. theta energy: -47.358
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -507.317888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.317888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.017575 (E_RNA)
where:
Base-Base interactions energy: -360.881
where: short stacking energy: -141.240
Base-Backbone interact. energy: -0.531
local terms energy: -146.605659
where:
bonds (distance) C4'-P energy: -24.934
bonds (distance) P-C4' energy: -24.587
flat angles C4'-P-C4' energy: -28.468
flat angles P-C4'-P energy: -20.960
tors. eta vs tors. theta energy: -47.656
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: 3
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -504.858530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.858530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.240029 (E_RNA)
where:
Base-Base interactions energy: -368.243
where: short stacking energy: -139.195
Base-Backbone interact. energy: 1.233
local terms energy: -138.230306
where:
bonds (distance) C4'-P energy: -20.006
bonds (distance) P-C4' energy: -26.580
flat angles C4'-P-C4' energy: -29.389
flat angles P-C4'-P energy: -18.904
tors. eta vs tors. theta energy: -43.351
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: 8, replica: 2
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -498.505057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.505057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.975158 (E_RNA)
where:
Base-Base interactions energy: -367.420
where: short stacking energy: -140.870
Base-Backbone interact. energy: -0.002
local terms energy: -131.553037
where:
bonds (distance) C4'-P energy: -17.884
bonds (distance) P-C4' energy: -19.283
flat angles C4'-P-C4' energy: -25.883
flat angles P-C4'-P energy: -23.480
tors. eta vs tors. theta energy: -45.023
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: 6
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -443.230655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.230655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.093979 (E_RNA)
where:
Base-Base interactions energy: -317.356
where: short stacking energy: -123.132
Base-Backbone interact. energy: 2.303
local terms energy: -130.040311
where:
bonds (distance) C4'-P energy: -24.007
bonds (distance) P-C4' energy: -22.498
flat angles C4'-P-C4' energy: -28.690
flat angles P-C4'-P energy: -19.421
tors. eta vs tors. theta energy: -35.425
Dist. restrs. and SS energy: 1.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -417.386226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.386226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.652422 (E_RNA)
where:
Base-Base interactions energy: -298.081
where: short stacking energy: -109.799
Base-Backbone interact. energy: -0.046
local terms energy: -121.525471
where:
bonds (distance) C4'-P energy: -18.195
bonds (distance) P-C4' energy: -22.239
flat angles C4'-P-C4' energy: -28.792
flat angles P-C4'-P energy: -16.689
tors. eta vs tors. theta energy: -35.611
Dist. restrs. and SS energy: 2.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -553.879827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.879827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.914493 (E_RNA)
where:
Base-Base interactions energy: -400.503
where: short stacking energy: -154.310
Base-Backbone interact. energy: -0.177
local terms energy: -153.235241
where:
bonds (distance) C4'-P energy: -25.739
bonds (distance) P-C4' energy: -28.304
flat angles C4'-P-C4' energy: -25.363
flat angles P-C4'-P energy: -23.853
tors. eta vs tors. theta energy: -49.977
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -553.052923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.052923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.214259 (E_RNA)
where:
Base-Base interactions energy: -388.875
where: short stacking energy: -150.559
Base-Backbone interact. energy: -0.027
local terms energy: -164.312705
where:
bonds (distance) C4'-P energy: -29.640
bonds (distance) P-C4' energy: -27.978
flat angles C4'-P-C4' energy: -31.830
flat angles P-C4'-P energy: -25.578
tors. eta vs tors. theta energy: -49.286
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -547.296691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.296691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.456589 (E_RNA)
where:
Base-Base interactions energy: -394.802
where: short stacking energy: -155.861
Base-Backbone interact. energy: -0.442
local terms energy: -152.212596
where:
bonds (distance) C4'-P energy: -25.307
bonds (distance) P-C4' energy: -25.847
flat angles C4'-P-C4' energy: -31.974
flat angles P-C4'-P energy: -21.326
tors. eta vs tors. theta energy: -47.758
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: 4
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -533.168358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.168358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.366342 (E_RNA)
where:
Base-Base interactions energy: -377.211
where: short stacking energy: -139.392
Base-Backbone interact. energy: -0.002
local terms energy: -156.153644
where:
bonds (distance) C4'-P energy: -28.289
bonds (distance) P-C4' energy: -28.549
flat angles C4'-P-C4' energy: -28.045
flat angles P-C4'-P energy: -24.976
tors. eta vs tors. theta energy: -46.296
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -519.287287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.287287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.304120 (E_RNA)
where:
Base-Base interactions energy: -373.941
where: short stacking energy: -144.263
Base-Backbone interact. energy: -0.001
local terms energy: -145.361592
where:
bonds (distance) C4'-P energy: -25.958
bonds (distance) P-C4' energy: -22.824
flat angles C4'-P-C4' energy: -30.763
flat angles P-C4'-P energy: -22.610
tors. eta vs tors. theta energy: -43.207
Dist. restrs. and SS energy: 0.017 (S_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: 181
Temperature: 1.150000
Total energy: -519.615592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.615592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.895947 (E_RNA)
where:
Base-Base interactions energy: -368.362
where: short stacking energy: -135.893
Base-Backbone interact. energy: -0.292
local terms energy: -151.242312
where:
bonds (distance) C4'-P energy: -20.675
bonds (distance) P-C4' energy: -29.111
flat angles C4'-P-C4' energy: -29.096
flat angles P-C4'-P energy: -22.793
tors. eta vs tors. theta energy: -49.567
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: 7, replica: 5
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -518.318573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.318573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.734285 (E_RNA)
where:
Base-Base interactions energy: -366.144
where: short stacking energy: -134.131
Base-Backbone interact. energy: -0.476
local terms energy: -152.841214
where:
bonds (distance) C4'-P energy: -25.592
bonds (distance) P-C4' energy: -29.178
flat angles C4'-P-C4' energy: -27.245
flat angles P-C4'-P energy: -22.244
tors. eta vs tors. theta energy: -48.582
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -460.388595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.388595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.736949 (E_RNA)
where:
Base-Base interactions energy: -334.694
where: short stacking energy: -117.822
Base-Backbone interact. energy: 0.993
local terms energy: -128.035083
where:
bonds (distance) C4'-P energy: -25.502
bonds (distance) P-C4' energy: -28.586
flat angles C4'-P-C4' energy: -24.009
flat angles P-C4'-P energy: -18.099
tors. eta vs tors. theta energy: -31.838
Dist. restrs. and SS energy: 1.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -494.384181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.384181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.667634 (E_RNA)
where:
Base-Base interactions energy: -359.796
where: short stacking energy: -135.840
Base-Backbone interact. energy: -0.122
local terms energy: -134.749515
where:
bonds (distance) C4'-P energy: -22.380
bonds (distance) P-C4' energy: -20.929
flat angles C4'-P-C4' energy: -28.049
flat angles P-C4'-P energy: -20.716
tors. eta vs tors. theta energy: -42.676
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: 10, replica: 10
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -397.551903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.551903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.617891 (E_RNA)
where:
Base-Base interactions energy: -275.730
where: short stacking energy: -107.393
Base-Backbone interact. energy: -0.191
local terms energy: -125.696912
where:
bonds (distance) C4'-P energy: -25.806
bonds (distance) P-C4' energy: -28.254
flat angles C4'-P-C4' energy: -26.289
flat angles P-C4'-P energy: -15.342
tors. eta vs tors. theta energy: -30.006
Dist. restrs. and SS energy: 4.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -557.074310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.074310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.448062 (E_RNA)
where:
Base-Base interactions energy: -399.743
where: short stacking energy: -149.924
Base-Backbone interact. energy: -0.001
local terms energy: -157.703981
where:
bonds (distance) C4'-P energy: -33.877
bonds (distance) P-C4' energy: -24.747
flat angles C4'-P-C4' energy: -31.853
flat angles P-C4'-P energy: -18.857
tors. eta vs tors. theta energy: -48.370
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: 9
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -552.498428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.498428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.799626 (E_RNA)
where:
Base-Base interactions energy: -383.978
where: short stacking energy: -150.185
Base-Backbone interact. energy: -0.114
local terms energy: -168.707888
where:
bonds (distance) C4'-P energy: -27.249
bonds (distance) P-C4' energy: -31.900
flat angles C4'-P-C4' energy: -33.037
flat angles P-C4'-P energy: -26.642
tors. eta vs tors. theta energy: -49.880
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: 4
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -531.303975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.303975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.674852 (E_RNA)
where:
Base-Base interactions energy: -379.571
where: short stacking energy: -145.496
Base-Backbone interact. energy: 0.638
local terms energy: -152.741580
where:
bonds (distance) C4'-P energy: -25.648
bonds (distance) P-C4' energy: -29.036
flat angles C4'-P-C4' energy: -30.960
flat angles P-C4'-P energy: -21.907
tors. eta vs tors. theta energy: -45.190
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: 8
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -527.858716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.858716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.151952 (E_RNA)
where:
Base-Base interactions energy: -376.175
where: short stacking energy: -152.560
Base-Backbone interact. energy: -0.280
local terms energy: -151.696616
where:
bonds (distance) C4'-P energy: -28.007
bonds (distance) P-C4' energy: -30.073
flat angles C4'-P-C4' energy: -28.195
flat angles P-C4'-P energy: -19.096
tors. eta vs tors. theta energy: -46.325
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: 5, replica: 3
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -518.399166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.399166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.053229 (E_RNA)
where:
Base-Base interactions energy: -376.018
where: short stacking energy: -141.522
Base-Backbone interact. energy: -0.006
local terms energy: -143.029488
where:
bonds (distance) C4'-P energy: -24.439
bonds (distance) P-C4' energy: -18.572
flat angles C4'-P-C4' energy: -27.637
flat angles P-C4'-P energy: -26.708
tors. eta vs tors. theta energy: -45.674
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: 1
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -521.442197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.442197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.816284 (E_RNA)
where:
Base-Base interactions energy: -382.267
where: short stacking energy: -147.405
Base-Backbone interact. energy: -0.119
local terms energy: -139.430755
where:
bonds (distance) C4'-P energy: -25.015
bonds (distance) P-C4' energy: -11.598
flat angles C4'-P-C4' energy: -33.892
flat angles P-C4'-P energy: -22.450
tors. eta vs tors. theta energy: -46.476
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: 5
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -503.334637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.334637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.449576 (E_RNA)
where:
Base-Base interactions energy: -358.666
where: short stacking energy: -133.216
Base-Backbone interact. energy: -0.297
local terms energy: -144.486727
where:
bonds (distance) C4'-P energy: -23.996
bonds (distance) P-C4' energy: -25.978
flat angles C4'-P-C4' energy: -31.818
flat angles P-C4'-P energy: -19.196
tors. eta vs tors. theta energy: -43.499
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: 6
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -461.878310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.878310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.278917 (E_RNA)
where:
Base-Base interactions energy: -331.148
where: short stacking energy: -125.610
Base-Backbone interact. energy: -0.803
local terms energy: -131.327522
where:
bonds (distance) C4'-P energy: -23.102
bonds (distance) P-C4' energy: -23.846
flat angles C4'-P-C4' energy: -27.765
flat angles P-C4'-P energy: -24.899
tors. eta vs tors. theta energy: -31.716
Dist. restrs. and SS energy: 1.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -487.915789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.915789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.179191 (E_RNA)
where:
Base-Base interactions energy: -353.305
where: short stacking energy: -139.012
Base-Backbone interact. energy: -0.007
local terms energy: -134.867763
where:
bonds (distance) C4'-P energy: -28.902
bonds (distance) P-C4' energy: -15.784
flat angles C4'-P-C4' energy: -28.586
flat angles P-C4'-P energy: -13.837
tors. eta vs tors. theta energy: -47.760
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: 10, replica: 10
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -390.839267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.839267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.614388 (E_RNA)
where:
Base-Base interactions energy: -288.706
where: short stacking energy: -104.877
Base-Backbone interact. energy: 1.614
local terms energy: -106.522221
where:
bonds (distance) C4'-P energy: -20.196
bonds (distance) P-C4' energy: -21.238
flat angles C4'-P-C4' energy: -26.297
flat angles P-C4'-P energy: -11.581
tors. eta vs tors. theta energy: -27.210
Dist. restrs. and SS energy: 2.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -561.505264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.505264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.953231 (E_RNA)
where:
Base-Base interactions energy: -393.610
where: short stacking energy: -150.583
Base-Backbone interact. energy: -0.003
local terms energy: -168.339716
where:
bonds (distance) C4'-P energy: -29.708
bonds (distance) P-C4' energy: -25.797
flat angles C4'-P-C4' energy: -36.192
flat angles P-C4'-P energy: -24.353
tors. eta vs tors. theta energy: -52.289
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -557.120267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.120267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.427306 (E_RNA)
where:
Base-Base interactions energy: -391.942
where: short stacking energy: -155.165
Base-Backbone interact. energy: -0.000
local terms energy: -165.484612
where:
bonds (distance) C4'-P energy: -26.338
bonds (distance) P-C4' energy: -31.365
flat angles C4'-P-C4' energy: -33.520
flat angles P-C4'-P energy: -27.082
tors. eta vs tors. theta energy: -47.181
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: 3, replica: 4
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -538.494218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.494218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.005545 (E_RNA)
where:
Base-Base interactions energy: -386.712
where: short stacking energy: -151.762
Base-Backbone interact. energy: -0.004
local terms energy: -152.289033
where:
bonds (distance) C4'-P energy: -25.604
bonds (distance) P-C4' energy: -24.262
flat angles C4'-P-C4' energy: -31.701
flat angles P-C4'-P energy: -20.800
tors. eta vs tors. theta energy: -49.922
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -517.340009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.340009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.563591 (E_RNA)
where:
Base-Base interactions energy: -372.240
where: short stacking energy: -144.280
Base-Backbone interact. energy: -0.004
local terms energy: -145.319277
where:
bonds (distance) C4'-P energy: -17.691
bonds (distance) P-C4' energy: -31.612
flat angles C4'-P-C4' energy: -31.471
flat angles P-C4'-P energy: -18.998
tors. eta vs tors. theta energy: -45.547
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -514.122631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.122631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.586899 (E_RNA)
where:
Base-Base interactions energy: -369.523
where: short stacking energy: -136.400
Base-Backbone interact. energy: -0.389
local terms energy: -144.675606
where:
bonds (distance) C4'-P energy: -20.258
bonds (distance) P-C4' energy: -31.245
flat angles C4'-P-C4' energy: -29.830
flat angles P-C4'-P energy: -20.105
tors. eta vs tors. theta energy: -43.237
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: 5
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -496.807670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.807670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.170581 (E_RNA)
where:
Base-Base interactions energy: -363.233
where: short stacking energy: -137.259
Base-Backbone interact. energy: -0.062
local terms energy: -133.876302
where:
bonds (distance) C4'-P energy: -20.761
bonds (distance) P-C4' energy: -24.249
flat angles C4'-P-C4' energy: -27.426
flat angles P-C4'-P energy: -18.165
tors. eta vs tors. theta energy: -43.275
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -519.352353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.352353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.460661 (E_RNA)
where:
Base-Base interactions energy: -373.834
where: short stacking energy: -144.128
Base-Backbone interact. energy: -0.015
local terms energy: -145.611599
where:
bonds (distance) C4'-P energy: -26.809
bonds (distance) P-C4' energy: -26.122
flat angles C4'-P-C4' energy: -25.529
flat angles P-C4'-P energy: -20.024
tors. eta vs tors. theta energy: -47.128
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -486.101716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.101716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.019830 (E_RNA)
where:
Base-Base interactions energy: -347.688
where: short stacking energy: -133.336
Base-Backbone interact. energy: -0.008
local terms energy: -139.324308
where:
bonds (distance) C4'-P energy: -24.939
bonds (distance) P-C4' energy: -21.176
flat angles C4'-P-C4' energy: -31.450
flat angles P-C4'-P energy: -18.387
tors. eta vs tors. theta energy: -43.372
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: 6
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -439.979107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.979107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.408448 (E_RNA)
where:
Base-Base interactions energy: -314.595
where: short stacking energy: -116.784
Base-Backbone interact. energy: 2.635
local terms energy: -128.448816
where:
bonds (distance) C4'-P energy: -19.900
bonds (distance) P-C4' energy: -25.647
flat angles C4'-P-C4' energy: -30.365
flat angles P-C4'-P energy: -13.223
tors. eta vs tors. theta energy: -39.315
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: 10, replica: 10
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -411.571317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.571317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.500478 (E_RNA)
where:
Base-Base interactions energy: -306.143
where: short stacking energy: -117.190
Base-Backbone interact. energy: -0.092
local terms energy: -109.265770
where:
bonds (distance) C4'-P energy: -20.812
bonds (distance) P-C4' energy: -24.784
flat angles C4'-P-C4' energy: -22.534
flat angles P-C4'-P energy: -9.388
tors. eta vs tors. theta energy: -31.748
Dist. restrs. and SS energy: 3.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -571.436403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.436403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.610440 (E_RNA)
where:
Base-Base interactions energy: -396.891
where: short stacking energy: -154.951
Base-Backbone interact. energy: -0.156
local terms energy: -174.563093
where:
bonds (distance) C4'-P energy: -32.206
bonds (distance) P-C4' energy: -33.675
flat angles C4'-P-C4' energy: -31.451
flat angles P-C4'-P energy: -29.365
tors. eta vs tors. theta energy: -47.866
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: 7
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -550.964462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.964462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.195526 (E_RNA)
where:
Base-Base interactions energy: -389.970
where: short stacking energy: -152.058
Base-Backbone interact. energy: -0.206
local terms energy: -161.020078
where:
bonds (distance) C4'-P energy: -28.776
bonds (distance) P-C4' energy: -24.314
flat angles C4'-P-C4' energy: -30.721
flat angles P-C4'-P energy: -25.722
tors. eta vs tors. theta energy: -51.487
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: 3, replica: 3
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -549.292789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.292789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.498017 (E_RNA)
where:
Base-Base interactions energy: -389.050
where: short stacking energy: -152.202
Base-Backbone interact. energy: -0.047
local terms energy: -160.401049
where:
bonds (distance) C4'-P energy: -25.200
bonds (distance) P-C4' energy: -31.483
flat angles C4'-P-C4' energy: -34.350
flat angles P-C4'-P energy: -20.581
tors. eta vs tors. theta energy: -48.787
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -521.589441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.589441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.749130 (E_RNA)
where:
Base-Base interactions energy: -374.718
where: short stacking energy: -143.478
Base-Backbone interact. energy: -0.004
local terms energy: -148.788545
where:
bonds (distance) C4'-P energy: -25.712
bonds (distance) P-C4' energy: -24.665
flat angles C4'-P-C4' energy: -30.420
flat angles P-C4'-P energy: -23.693
tors. eta vs tors. theta energy: -44.298
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -522.259897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.259897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.318369 (E_RNA)
where:
Base-Base interactions energy: -376.198
where: short stacking energy: -143.455
Base-Backbone interact. energy: -0.059
local terms energy: -146.061887
where:
bonds (distance) C4'-P energy: -31.207
bonds (distance) P-C4' energy: -26.002
flat angles C4'-P-C4' energy: -25.742
flat angles P-C4'-P energy: -18.056
tors. eta vs tors. theta energy: -45.055
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -518.227088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.227088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.769626 (E_RNA)
where:
Base-Base interactions energy: -366.870
where: short stacking energy: -143.066
Base-Backbone interact. energy: -0.253
local terms energy: -151.646092
where:
bonds (distance) C4'-P energy: -25.832
bonds (distance) P-C4' energy: -28.490
flat angles C4'-P-C4' energy: -26.808
flat angles P-C4'-P energy: -22.518
tors. eta vs tors. theta energy: -47.999
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -487.182128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.182128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.789854 (E_RNA)
where:
Base-Base interactions energy: -357.548
where: short stacking energy: -141.039
Base-Backbone interact. energy: -0.006
local terms energy: -130.236145
where:
bonds (distance) C4'-P energy: -19.037
bonds (distance) P-C4' energy: -23.560
flat angles C4'-P-C4' energy: -28.638
flat angles P-C4'-P energy: -16.721
tors. eta vs tors. theta energy: -42.280
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: 1
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -501.772504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.772504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.324379 (E_RNA)
where:
Base-Base interactions energy: -358.832
where: short stacking energy: -133.792
Base-Backbone interact. energy: -0.001
local terms energy: -143.492252
where:
bonds (distance) C4'-P energy: -27.544
bonds (distance) P-C4' energy: -22.640
flat angles C4'-P-C4' energy: -33.423
flat angles P-C4'-P energy: -15.949
tors. eta vs tors. theta energy: -43.937
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: 9, replica: 10
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -405.994792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.994792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.728667 (E_RNA)
where:
Base-Base interactions energy: -290.314
where: short stacking energy: -99.563
Base-Backbone interact. energy: 1.886
local terms energy: -123.301371
where:
bonds (distance) C4'-P energy: -22.178
bonds (distance) P-C4' energy: -24.747
flat angles C4'-P-C4' energy: -24.537
flat angles P-C4'-P energy: -19.495
tors. eta vs tors. theta energy: -32.344
Dist. restrs. and SS energy: 5.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -411.408356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.408356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.552184 (E_RNA)
where:
Base-Base interactions energy: -289.031
where: short stacking energy: -108.710
Base-Backbone interact. energy: -0.034
local terms energy: -124.486611
where:
bonds (distance) C4'-P energy: -17.052
bonds (distance) P-C4' energy: -27.212
flat angles C4'-P-C4' energy: -28.769
flat angles P-C4'-P energy: -19.207
tors. eta vs tors. theta energy: -32.247
Dist. restrs. and SS energy: 2.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -562.937924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.937924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.205476 (E_RNA)
where:
Base-Base interactions energy: -397.644
where: short stacking energy: -157.485
Base-Backbone interact. energy: -0.001
local terms energy: -165.560323
where:
bonds (distance) C4'-P energy: -26.970
bonds (distance) P-C4' energy: -29.973
flat angles C4'-P-C4' energy: -35.966
flat angles P-C4'-P energy: -23.400
tors. eta vs tors. theta energy: -49.251
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: 7
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -547.750591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.750591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.826012 (E_RNA)
where:
Base-Base interactions energy: -390.495
where: short stacking energy: -148.344
Base-Backbone interact. energy: -0.003
local terms energy: -157.692435
where:
bonds (distance) C4'-P energy: -29.482
bonds (distance) P-C4' energy: -26.904
flat angles C4'-P-C4' energy: -31.635
flat angles P-C4'-P energy: -22.844
tors. eta vs tors. theta energy: -46.827
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -536.605245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.605245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.610932 (E_RNA)
where:
Base-Base interactions energy: -378.850
where: short stacking energy: -146.993
Base-Backbone interact. energy: -0.015
local terms energy: -157.745088
where:
bonds (distance) C4'-P energy: -30.054
bonds (distance) P-C4' energy: -26.595
flat angles C4'-P-C4' energy: -31.633
flat angles P-C4'-P energy: -23.489
tors. eta vs tors. theta energy: -45.974
Dist. restrs. and SS energy: 0.006 (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: 4
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -536.799568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.799568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.167542 (E_RNA)
where:
Base-Base interactions energy: -383.700
where: short stacking energy: -148.919
Base-Backbone interact. energy: -0.025
local terms energy: -153.626387
where:
bonds (distance) C4'-P energy: -21.217
bonds (distance) P-C4' energy: -28.772
flat angles C4'-P-C4' energy: -33.424
flat angles P-C4'-P energy: -24.690
tors. eta vs tors. theta energy: -45.524
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -521.878430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.878430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.964365 (E_RNA)
where:
Base-Base interactions energy: -373.311
where: short stacking energy: -143.359
Base-Backbone interact. energy: -0.613
local terms energy: -148.040457
where:
bonds (distance) C4'-P energy: -26.184
bonds (distance) P-C4' energy: -27.735
flat angles C4'-P-C4' energy: -27.315
flat angles P-C4'-P energy: -20.358
tors. eta vs tors. theta energy: -46.448
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: 6, replica: 8
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -505.038613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.038613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.273077 (E_RNA)
where:
Base-Base interactions energy: -358.912
where: short stacking energy: -136.828
Base-Backbone interact. energy: -0.053
local terms energy: -146.307653
where:
bonds (distance) C4'-P energy: -24.773
bonds (distance) P-C4' energy: -28.249
flat angles C4'-P-C4' energy: -29.868
flat angles P-C4'-P energy: -22.204
tors. eta vs tors. theta energy: -41.213
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -496.650839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.650839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.186551 (E_RNA)
where:
Base-Base interactions energy: -361.605
where: short stacking energy: -139.728
Base-Backbone interact. energy: -0.017
local terms energy: -135.565305
where:
bonds (distance) C4'-P energy: -25.345
bonds (distance) P-C4' energy: -19.747
flat angles C4'-P-C4' energy: -30.244
flat angles P-C4'-P energy: -18.912
tors. eta vs tors. theta energy: -41.318
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: 1
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -504.833329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.833329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.357360 (E_RNA)
where:
Base-Base interactions energy: -360.551
where: short stacking energy: -144.651
Base-Backbone interact. energy: -0.211
local terms energy: -144.595289
where:
bonds (distance) C4'-P energy: -23.141
bonds (distance) P-C4' energy: -26.929
flat angles C4'-P-C4' energy: -26.434
flat angles P-C4'-P energy: -20.298
tors. eta vs tors. theta energy: -47.793
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: 9, replica: 10
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -426.511862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.511862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.567147 (E_RNA)
where:
Base-Base interactions energy: -319.690
where: short stacking energy: -122.633
Base-Backbone interact. energy: 0.201
local terms energy: -109.077927
where:
bonds (distance) C4'-P energy: -12.556
bonds (distance) P-C4' energy: -27.492
flat angles C4'-P-C4' energy: -15.138
flat angles P-C4'-P energy: -23.808
tors. eta vs tors. theta energy: -30.085
Dist. restrs. and SS energy: 2.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -421.709159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.709159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.748087 (E_RNA)
where:
Base-Base interactions energy: -312.531
where: short stacking energy: -114.799
Base-Backbone interact. energy: 0.218
local terms energy: -114.754778
where:
bonds (distance) C4'-P energy: -24.698
bonds (distance) P-C4' energy: -20.949
flat angles C4'-P-C4' energy: -26.155
flat angles P-C4'-P energy: -9.217
tors. eta vs tors. theta energy: -33.737
Dist. restrs. and SS energy: 5.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -561.824842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.824842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.917961 (E_RNA)
where:
Base-Base interactions energy: -398.953
where: short stacking energy: -156.665
Base-Backbone interact. energy: -0.001
local terms energy: -162.964654
where:
bonds (distance) C4'-P energy: -26.243
bonds (distance) P-C4' energy: -31.806
flat angles C4'-P-C4' energy: -31.363
flat angles P-C4'-P energy: -23.904
tors. eta vs tors. theta energy: -49.649
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: 7
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -546.328882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.328882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.667458 (E_RNA)
where:
Base-Base interactions energy: -388.306
where: short stacking energy: -148.792
Base-Backbone interact. energy: -0.001
local terms energy: -158.393531
where:
bonds (distance) C4'-P energy: -28.433
bonds (distance) P-C4' energy: -28.627
flat angles C4'-P-C4' energy: -29.180
flat angles P-C4'-P energy: -24.190
tors. eta vs tors. theta energy: -47.964
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -538.223991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.223991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.371230 (E_RNA)
where:
Base-Base interactions energy: -381.673
where: short stacking energy: -147.682
Base-Backbone interact. energy: 0.195
local terms energy: -156.892814
where:
bonds (distance) C4'-P energy: -23.406
bonds (distance) P-C4' energy: -30.850
flat angles C4'-P-C4' energy: -32.130
flat angles P-C4'-P energy: -22.061
tors. eta vs tors. theta energy: -48.447
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: 3
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -519.115870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.115870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.231147 (E_RNA)
where:
Base-Base interactions energy: -378.340
where: short stacking energy: -144.175
Base-Backbone interact. energy: -0.004
local terms energy: -142.315128
where:
bonds (distance) C4'-P energy: -23.651
bonds (distance) P-C4' energy: -22.756
flat angles C4'-P-C4' energy: -28.908
flat angles P-C4'-P energy: -20.076
tors. eta vs tors. theta energy: -46.924
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -536.077461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.077461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.442599 (E_RNA)
where:
Base-Base interactions energy: -389.988
where: short stacking energy: -144.056
Base-Backbone interact. energy: -0.072
local terms energy: -146.420455
where:
bonds (distance) C4'-P energy: -22.179
bonds (distance) P-C4' energy: -24.002
flat angles C4'-P-C4' energy: -31.140
flat angles P-C4'-P energy: -22.964
tors. eta vs tors. theta energy: -46.135
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -498.610054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.610054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.882835 (E_RNA)
where:
Base-Base interactions energy: -361.868
where: short stacking energy: -132.771
Base-Backbone interact. energy: -0.020
local terms energy: -136.995012
where:
bonds (distance) C4'-P energy: -29.781
bonds (distance) P-C4' energy: -26.951
flat angles C4'-P-C4' energy: -21.614
flat angles P-C4'-P energy: -18.207
tors. eta vs tors. theta energy: -40.442
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: 7, replica: 1
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -500.107830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.107830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.458127 (E_RNA)
where:
Base-Base interactions energy: -373.237
where: short stacking energy: -140.148
Base-Backbone interact. energy: -0.292
local terms energy: -126.928277
where:
bonds (distance) C4'-P energy: -20.687
bonds (distance) P-C4' energy: -20.686
flat angles C4'-P-C4' energy: -29.302
flat angles P-C4'-P energy: -11.889
tors. eta vs tors. theta energy: -44.364
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: 8, replica: 2
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -491.554074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.554074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.175111 (E_RNA)
where:
Base-Base interactions energy: -360.873
where: short stacking energy: -140.679
Base-Backbone interact. energy: -0.006
local terms energy: -131.296087
where:
bonds (distance) C4'-P energy: -26.726
bonds (distance) P-C4' energy: -24.778
flat angles C4'-P-C4' energy: -21.143
flat angles P-C4'-P energy: -18.674
tors. eta vs tors. theta energy: -39.975
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: 9, replica: 6
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -430.301694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.301694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.751259 (E_RNA)
where:
Base-Base interactions energy: -296.600
where: short stacking energy: -107.111
Base-Backbone interact. energy: 0.064
local terms energy: -138.433612
where:
bonds (distance) C4'-P energy: -22.210
bonds (distance) P-C4' energy: -31.820
flat angles C4'-P-C4' energy: -30.779
flat angles P-C4'-P energy: -20.064
tors. eta vs tors. theta energy: -33.560
Dist. restrs. and SS energy: 3.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -399.572304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.572304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.609868 (E_RNA)
where:
Base-Base interactions energy: -295.664
where: short stacking energy: -110.183
Base-Backbone interact. energy: -0.510
local terms energy: -105.436384
where:
bonds (distance) C4'-P energy: -22.187
bonds (distance) P-C4' energy: -20.693
flat angles C4'-P-C4' energy: -27.018
flat angles P-C4'-P energy: -7.352
tors. eta vs tors. theta energy: -28.186
Dist. restrs. and SS energy: 2.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -561.754313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.754313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.112489 (E_RNA)
where:
Base-Base interactions energy: -400.173
where: short stacking energy: -154.688
Base-Backbone interact. energy: -0.007
local terms energy: -161.932592
where:
bonds (distance) C4'-P energy: -27.113
bonds (distance) P-C4' energy: -24.176
flat angles C4'-P-C4' energy: -31.703
flat angles P-C4'-P energy: -27.875
tors. eta vs tors. theta energy: -51.064
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: 4
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -553.633974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.633974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.716138 (E_RNA)
where:
Base-Base interactions energy: -389.862
where: short stacking energy: -153.459
Base-Backbone interact. energy: -0.002
local terms energy: -163.852302
where:
bonds (distance) C4'-P energy: -27.054
bonds (distance) P-C4' energy: -29.692
flat angles C4'-P-C4' energy: -35.640
flat angles P-C4'-P energy: -23.104
tors. eta vs tors. theta energy: -48.362
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -542.580560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.580560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.707551 (E_RNA)
where:
Base-Base interactions energy: -390.222
where: short stacking energy: -152.811
Base-Backbone interact. energy: -0.002
local terms energy: -152.482911
where:
bonds (distance) C4'-P energy: -27.072
bonds (distance) P-C4' energy: -28.584
flat angles C4'-P-C4' energy: -28.230
flat angles P-C4'-P energy: -22.140
tors. eta vs tors. theta energy: -46.457
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: 4, replica: 5
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -554.273557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.273557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.552818 (E_RNA)
where:
Base-Base interactions energy: -396.428
where: short stacking energy: -154.671
Base-Backbone interact. energy: -0.000
local terms energy: -159.550795
where:
bonds (distance) C4'-P energy: -25.647
bonds (distance) P-C4' energy: -27.710
flat angles C4'-P-C4' energy: -33.089
flat angles P-C4'-P energy: -23.291
tors. eta vs tors. theta energy: -49.814
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -504.470434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.470434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.000702 (E_RNA)
where:
Base-Base interactions energy: -360.870
where: short stacking energy: -137.654
Base-Backbone interact. energy: -0.016
local terms energy: -144.114464
where:
bonds (distance) C4'-P energy: -28.223
bonds (distance) P-C4' energy: -26.238
flat angles C4'-P-C4' energy: -23.317
flat angles P-C4'-P energy: -21.486
tors. eta vs tors. theta energy: -44.850
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: 1
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -515.890432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.890432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.316044 (E_RNA)
where:
Base-Base interactions energy: -362.740
where: short stacking energy: -136.570
Base-Backbone interact. energy: -0.081
local terms energy: -153.494757
where:
bonds (distance) C4'-P energy: -27.382
bonds (distance) P-C4' energy: -24.662
flat angles C4'-P-C4' energy: -35.366
flat angles P-C4'-P energy: -24.169
tors. eta vs tors. theta energy: -41.917
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: 187
Temperature: 1.200000
Total energy: -495.761185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.761185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.068975 (E_RNA)
where:
Base-Base interactions energy: -351.703
where: short stacking energy: -134.387
Base-Backbone interact. energy: -0.038
local terms energy: -144.328765
where:
bonds (distance) C4'-P energy: -26.281
bonds (distance) P-C4' energy: -24.120
flat angles C4'-P-C4' energy: -27.603
flat angles P-C4'-P energy: -22.604
tors. eta vs tors. theta energy: -43.721
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: 6
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -443.426489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.426489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.008031 (E_RNA)
where:
Base-Base interactions energy: -314.605
where: short stacking energy: -105.052
Base-Backbone interact. energy: 1.214
local terms energy: -132.443086
where:
bonds (distance) C4'-P energy: -24.319
bonds (distance) P-C4' energy: -22.553
flat angles C4'-P-C4' energy: -29.591
flat angles P-C4'-P energy: -22.229
tors. eta vs tors. theta energy: -33.750
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -489.013816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.013816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.115977 (E_RNA)
where:
Base-Base interactions energy: -354.868
where: short stacking energy: -129.342
Base-Backbone interact. energy: -0.002
local terms energy: -134.896168
where:
bonds (distance) C4'-P energy: -20.278
bonds (distance) P-C4' energy: -20.321
flat angles C4'-P-C4' energy: -29.079
flat angles P-C4'-P energy: -22.887
tors. eta vs tors. theta energy: -42.330
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -378.996417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.996417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.904828 (E_RNA)
where:
Base-Base interactions energy: -280.100
where: short stacking energy: -107.147
Base-Backbone interact. energy: -0.436
local terms energy: -104.108454
where:
bonds (distance) C4'-P energy: -27.363
bonds (distance) P-C4' energy: -14.284
flat angles C4'-P-C4' energy: -25.087
flat angles P-C4'-P energy: -11.458
tors. eta vs tors. theta energy: -25.916
Dist. restrs. and SS energy: 3.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -564.164994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.164994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.394181 (E_RNA)
where:
Base-Base interactions energy: -398.251
where: short stacking energy: -154.585
Base-Backbone interact. energy: -0.006
local terms energy: -166.206003
where:
bonds (distance) C4'-P energy: -28.900
bonds (distance) P-C4' energy: -28.381
flat angles C4'-P-C4' energy: -36.783
flat angles P-C4'-P energy: -21.906
tors. eta vs tors. theta energy: -50.236
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -552.932061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.932061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.128942 (E_RNA)
where:
Base-Base interactions energy: -391.236
where: short stacking energy: -151.392
Base-Backbone interact. energy: -0.504
local terms energy: -162.105404
where:
bonds (distance) C4'-P energy: -29.203
bonds (distance) P-C4' energy: -25.660
flat angles C4'-P-C4' energy: -32.150
flat angles P-C4'-P energy: -25.818
tors. eta vs tors. theta energy: -49.275
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -553.655944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.655944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.707169 (E_RNA)
where:
Base-Base interactions energy: -394.153
where: short stacking energy: -151.351
Base-Backbone interact. energy: -0.919
local terms energy: -158.635475
where:
bonds (distance) C4'-P energy: -25.430
bonds (distance) P-C4' energy: -27.352
flat angles C4'-P-C4' energy: -33.251
flat angles P-C4'-P energy: -24.424
tors. eta vs tors. theta energy: -48.179
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: 4, replica: 7
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -536.592334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.592334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.655295 (E_RNA)
where:
Base-Base interactions energy: -389.586
where: short stacking energy: -146.221
Base-Backbone interact. energy: -0.598
local terms energy: -146.471363
where:
bonds (distance) C4'-P energy: -25.694
bonds (distance) P-C4' energy: -19.317
flat angles C4'-P-C4' energy: -28.317
flat angles P-C4'-P energy: -23.703
tors. eta vs tors. theta energy: -49.441
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: 5, replica: 1
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -519.490923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.490923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.665558 (E_RNA)
where:
Base-Base interactions energy: -374.765
where: short stacking energy: -145.560
Base-Backbone interact. energy: -0.059
local terms energy: -144.841991
where:
bonds (distance) C4'-P energy: -22.002
bonds (distance) P-C4' energy: -26.072
flat angles C4'-P-C4' energy: -28.517
flat angles P-C4'-P energy: -21.200
tors. eta vs tors. theta energy: -47.051
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: 6, replica: 3
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -509.902814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.902814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.987858 (E_RNA)
where:
Base-Base interactions energy: -369.981
where: short stacking energy: -136.725
Base-Backbone interact. energy: -0.552
local terms energy: -139.454126
where:
bonds (distance) C4'-P energy: -22.146
bonds (distance) P-C4' energy: -24.422
flat angles C4'-P-C4' energy: -27.368
flat angles P-C4'-P energy: -21.869
tors. eta vs tors. theta energy: -43.648
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -511.130934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.130934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.210682 (E_RNA)
where:
Base-Base interactions energy: -368.014
where: short stacking energy: -137.813
Base-Backbone interact. energy: -0.161
local terms energy: -143.035135
where:
bonds (distance) C4'-P energy: -26.319
bonds (distance) P-C4' energy: -25.563
flat angles C4'-P-C4' energy: -27.140
flat angles P-C4'-P energy: -21.480
tors. eta vs tors. theta energy: -42.533
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: 8, replica: 6
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -450.058294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.058294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.615648 (E_RNA)
where:
Base-Base interactions energy: -330.440
where: short stacking energy: -125.947
Base-Backbone interact. energy: -0.053
local terms energy: -120.123255
where:
bonds (distance) C4'-P energy: -16.792
bonds (distance) P-C4' energy: -20.981
flat angles C4'-P-C4' energy: -26.787
flat angles P-C4'-P energy: -21.406
tors. eta vs tors. theta energy: -34.157
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: 2
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -495.586950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.586950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.060176 (E_RNA)
where:
Base-Base interactions energy: -360.237
where: short stacking energy: -135.945
Base-Backbone interact. energy: -0.754
local terms energy: -135.068691
where:
bonds (distance) C4'-P energy: -21.190
bonds (distance) P-C4' energy: -20.417
flat angles C4'-P-C4' energy: -32.349
flat angles P-C4'-P energy: -15.930
tors. eta vs tors. theta energy: -45.182
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: 10, replica: 10
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -398.760248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.760248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.636857 (E_RNA)
where:
Base-Base interactions energy: -297.790
where: short stacking energy: -108.362
Base-Backbone interact. energy: -0.535
local terms energy: -111.181282
where:
bonds (distance) C4'-P energy: -22.825
bonds (distance) P-C4' energy: -18.729
flat angles C4'-P-C4' energy: -21.716
flat angles P-C4'-P energy: -14.886
tors. eta vs tors. theta energy: -33.025
Dist. restrs. and SS energy: 7.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.869 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -560.181310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.181310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.521174 (E_RNA)
where:
Base-Base interactions energy: -394.747
where: short stacking energy: -154.204
Base-Backbone interact. energy: -0.005
local terms energy: -165.768287
where:
bonds (distance) C4'-P energy: -28.201
bonds (distance) P-C4' energy: -32.372
flat angles C4'-P-C4' energy: -34.738
flat angles P-C4'-P energy: -22.784
tors. eta vs tors. theta energy: -47.673
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -559.751737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.751737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.908090 (E_RNA)
where:
Base-Base interactions energy: -392.937
where: short stacking energy: -153.529
Base-Backbone interact. energy: -0.001
local terms energy: -167.141313
where:
bonds (distance) C4'-P energy: -28.241
bonds (distance) P-C4' energy: -25.836
flat angles C4'-P-C4' energy: -34.641
flat angles P-C4'-P energy: -25.652
tors. eta vs tors. theta energy: -52.771
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -528.351682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.351682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.655027 (E_RNA)
where:
Base-Base interactions energy: -385.422
where: short stacking energy: -149.607
Base-Backbone interact. energy: -0.042
local terms energy: -143.240434
where:
bonds (distance) C4'-P energy: -26.238
bonds (distance) P-C4' energy: -20.069
flat angles C4'-P-C4' energy: -33.088
flat angles P-C4'-P energy: -19.287
tors. eta vs tors. theta energy: -44.558
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -539.674883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.674883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.923336 (E_RNA)
where:
Base-Base interactions energy: -387.393
where: short stacking energy: -152.020
Base-Backbone interact. energy: -0.293
local terms energy: -158.370532
where:
bonds (distance) C4'-P energy: -20.332
bonds (distance) P-C4' energy: -28.567
flat angles C4'-P-C4' energy: -33.708
flat angles P-C4'-P energy: -26.846
tors. eta vs tors. theta energy: -48.917
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.133 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -538.713719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.713719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.976497 (E_RNA)
where:
Base-Base interactions energy: -390.174
where: short stacking energy: -151.468
Base-Backbone interact. energy: -0.000
local terms energy: -148.802438
where:
bonds (distance) C4'-P energy: -22.848
bonds (distance) P-C4' energy: -24.637
flat angles C4'-P-C4' energy: -31.348
flat angles P-C4'-P energy: -23.778
tors. eta vs tors. theta energy: -46.192
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: 8
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -498.971823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.971823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.569009 (E_RNA)
where:
Base-Base interactions energy: -360.336
where: short stacking energy: -137.117
Base-Backbone interact. energy: -0.055
local terms energy: -139.178429
where:
bonds (distance) C4'-P energy: -24.492
bonds (distance) P-C4' energy: -25.342
flat angles C4'-P-C4' energy: -29.698
flat angles P-C4'-P energy: -17.711
tors. eta vs tors. theta energy: -41.936
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -500.352181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.352181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.446981 (E_RNA)
where:
Base-Base interactions energy: -371.600
where: short stacking energy: -140.100
Base-Backbone interact. energy: -0.474
local terms energy: -129.307278
where:
bonds (distance) C4'-P energy: -15.625
bonds (distance) P-C4' energy: -18.430
flat angles C4'-P-C4' energy: -33.569
flat angles P-C4'-P energy: -17.582
tors. eta vs tors. theta energy: -44.101
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -492.006869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.006869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.461040 (E_RNA)
where:
Base-Base interactions energy: -356.248
where: short stacking energy: -138.841
Base-Backbone interact. energy: -0.010
local terms energy: -136.203761
where:
bonds (distance) C4'-P energy: -21.714
bonds (distance) P-C4' energy: -31.220
flat angles C4'-P-C4' energy: -26.291
flat angles P-C4'-P energy: -18.612
tors. eta vs tors. theta energy: -38.367
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: 6
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -425.656731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.656731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.498631 (E_RNA)
where:
Base-Base interactions energy: -289.643
where: short stacking energy: -111.847
Base-Backbone interact. energy: -0.344
local terms energy: -139.511432
where:
bonds (distance) C4'-P energy: -27.349
bonds (distance) P-C4' energy: -23.815
flat angles C4'-P-C4' energy: -29.496
flat angles P-C4'-P energy: -23.857
tors. eta vs tors. theta energy: -34.994
Dist. restrs. and SS energy: 3.842 (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: 10
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -422.430496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.430496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.883917 (E_RNA)
where:
Base-Base interactions energy: -297.248
where: short stacking energy: -110.527
Base-Backbone interact. energy: -1.409
local terms energy: -126.226817
where:
bonds (distance) C4'-P energy: -21.064
bonds (distance) P-C4' energy: -23.115
flat angles C4'-P-C4' energy: -27.937
flat angles P-C4'-P energy: -14.727
tors. eta vs tors. theta energy: -39.385
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: 5
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -556.564551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.564551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.796799 (E_RNA)
where:
Base-Base interactions energy: -388.669
where: short stacking energy: -148.220
Base-Backbone interact. energy: -0.026
local terms energy: -168.101680
where:
bonds (distance) C4'-P energy: -28.552
bonds (distance) P-C4' energy: -34.741
flat angles C4'-P-C4' energy: -32.656
flat angles P-C4'-P energy: -22.852
tors. eta vs tors. theta energy: -49.301
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: 2, replica: 4
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -545.463333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.463333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.159284 (E_RNA)
where:
Base-Base interactions energy: -390.872
where: short stacking energy: -151.260
Base-Backbone interact. energy: 0.234
local terms energy: -155.520471
where:
bonds (distance) C4'-P energy: -24.661
bonds (distance) P-C4' energy: -29.500
flat angles C4'-P-C4' energy: -30.062
flat angles P-C4'-P energy: -26.588
tors. eta vs tors. theta energy: -44.710
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: 3, replica: 9
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -539.541518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.541518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.670474 (E_RNA)
where:
Base-Base interactions energy: -386.456
where: short stacking energy: -151.082
Base-Backbone interact. energy: -0.000
local terms energy: -153.213707
where:
bonds (distance) C4'-P energy: -19.172
bonds (distance) P-C4' energy: -33.041
flat angles C4'-P-C4' energy: -31.254
flat angles P-C4'-P energy: -20.914
tors. eta vs tors. theta energy: -48.833
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -537.003306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.003306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.111928 (E_RNA)
where:
Base-Base interactions energy: -385.377
where: short stacking energy: -149.021
Base-Backbone interact. energy: -0.263
local terms energy: -151.472249
where:
bonds (distance) C4'-P energy: -18.933
bonds (distance) P-C4' energy: -30.248
flat angles C4'-P-C4' energy: -31.550
flat angles P-C4'-P energy: -25.480
tors. eta vs tors. theta energy: -45.261
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: 5, replica: 1
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -532.013735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.013735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.502235 (E_RNA)
where:
Base-Base interactions energy: -379.056
where: short stacking energy: -151.541
Base-Backbone interact. energy: -0.123
local terms energy: -153.322743
where:
bonds (distance) C4'-P energy: -25.584
bonds (distance) P-C4' energy: -31.120
flat angles C4'-P-C4' energy: -29.189
flat angles P-C4'-P energy: -18.695
tors. eta vs tors. theta energy: -48.734
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: 8
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -511.136308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.136308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.420426 (E_RNA)
where:
Base-Base interactions energy: -371.991
where: short stacking energy: -148.343
Base-Backbone interact. energy: -0.004
local terms energy: -139.425184
where:
bonds (distance) C4'-P energy: -27.730
bonds (distance) P-C4' energy: -24.406
flat angles C4'-P-C4' energy: -20.615
flat angles P-C4'-P energy: -19.601
tors. eta vs tors. theta energy: -47.074
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: 7, replica: 2
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -481.517332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.517332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.872354 (E_RNA)
where:
Base-Base interactions energy: -352.173
where: short stacking energy: -131.959
Base-Backbone interact. energy: 1.690
local terms energy: -131.388851
where:
bonds (distance) C4'-P energy: -18.326
bonds (distance) P-C4' energy: -26.336
flat angles C4'-P-C4' energy: -27.883
flat angles P-C4'-P energy: -15.423
tors. eta vs tors. theta energy: -43.420
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: 8, replica: 3
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -501.204081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.204081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.575110 (E_RNA)
where:
Base-Base interactions energy: -360.570
where: short stacking energy: -140.274
Base-Backbone interact. energy: -0.005
local terms energy: -141.000006
where:
bonds (distance) C4'-P energy: -22.962
bonds (distance) P-C4' energy: -24.694
flat angles C4'-P-C4' energy: -28.927
flat angles P-C4'-P energy: -18.652
tors. eta vs tors. theta energy: -45.765
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: 9, replica: 6
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -434.359671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.359671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.123655 (E_RNA)
where:
Base-Base interactions energy: -305.137
where: short stacking energy: -111.330
Base-Backbone interact. energy: -0.322
local terms energy: -129.664298
where:
bonds (distance) C4'-P energy: -24.802
bonds (distance) P-C4' energy: -25.568
flat angles C4'-P-C4' energy: -29.355
flat angles P-C4'-P energy: -15.522
tors. eta vs tors. theta energy: -34.418
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: 10, replica: 10
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -437.482028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.482028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.892902 (E_RNA)
where:
Base-Base interactions energy: -322.497
where: short stacking energy: -110.952
Base-Backbone interact. energy: -0.009
local terms energy: -116.386791
where:
bonds (distance) C4'-P energy: -19.499
bonds (distance) P-C4' energy: -18.181
flat angles C4'-P-C4' energy: -22.918
flat angles P-C4'-P energy: -16.073
tors. eta vs tors. theta energy: -39.715
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: 1, replica: 5
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -565.289475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.289475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.791155 (E_RNA)
where:
Base-Base interactions energy: -399.270
where: short stacking energy: -158.015
Base-Backbone interact. energy: -0.000
local terms energy: -166.887585
where:
bonds (distance) C4'-P energy: -25.701
bonds (distance) P-C4' energy: -32.244
flat angles C4'-P-C4' energy: -35.347
flat angles P-C4'-P energy: -23.998
tors. eta vs tors. theta energy: -49.597
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -549.936393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.936393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.036217 (E_RNA)
where:
Base-Base interactions energy: -391.213
where: short stacking energy: -146.630
Base-Backbone interact. energy: -0.243
local terms energy: -158.580026
where:
bonds (distance) C4'-P energy: -22.545
bonds (distance) P-C4' energy: -26.511
flat angles C4'-P-C4' energy: -33.773
flat angles P-C4'-P energy: -26.778
tors. eta vs tors. theta energy: -48.971
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: 9
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -542.746621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.746621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.178229 (E_RNA)
where:
Base-Base interactions energy: -378.109
where: short stacking energy: -146.818
Base-Backbone interact. energy: -0.212
local terms energy: -164.857208
where:
bonds (distance) C4'-P energy: -25.934
bonds (distance) P-C4' energy: -29.739
flat angles C4'-P-C4' energy: -33.636
flat angles P-C4'-P energy: -27.302
tors. eta vs tors. theta energy: -48.247
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: 4, replica: 1
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -544.734839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.734839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.786751 (E_RNA)
where:
Base-Base interactions energy: -385.754
where: short stacking energy: -148.485
Base-Backbone interact. energy: -0.001
local terms energy: -159.031934
where:
bonds (distance) C4'-P energy: -25.104
bonds (distance) P-C4' energy: -27.014
flat angles C4'-P-C4' energy: -36.431
flat angles P-C4'-P energy: -23.337
tors. eta vs tors. theta energy: -47.145
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -523.900868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.900868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.028460 (E_RNA)
where:
Base-Base interactions energy: -375.187
where: short stacking energy: -142.470
Base-Backbone interact. energy: -0.013
local terms energy: -149.086972
where:
bonds (distance) C4'-P energy: -24.558
bonds (distance) P-C4' energy: -27.525
flat angles C4'-P-C4' energy: -31.745
flat angles P-C4'-P energy: -19.039
tors. eta vs tors. theta energy: -46.220
Dist. restrs. and SS energy: 0.128 (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: 8
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -512.185614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.185614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.406846 (E_RNA)
where:
Base-Base interactions energy: -367.481
where: short stacking energy: -144.687
Base-Backbone interact. energy: -0.123
local terms energy: -144.802622
where:
bonds (distance) C4'-P energy: -27.257
bonds (distance) P-C4' energy: -27.857
flat angles C4'-P-C4' energy: -30.776
flat angles P-C4'-P energy: -15.240
tors. eta vs tors. theta energy: -43.672
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: 7, replica: 2
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -510.896481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.896481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.154475 (E_RNA)
where:
Base-Base interactions energy: -366.410
where: short stacking energy: -133.269
Base-Backbone interact. energy: -0.004
local terms energy: -144.753781
where:
bonds (distance) C4'-P energy: -27.879
bonds (distance) P-C4' energy: -26.854
flat angles C4'-P-C4' energy: -28.296
flat angles P-C4'-P energy: -22.153
tors. eta vs tors. theta energy: -39.571
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -487.943100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.943100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.322098 (E_RNA)
where:
Base-Base interactions energy: -360.398
where: short stacking energy: -136.559
Base-Backbone interact. energy: 1.331
local terms energy: -129.255082
where:
bonds (distance) C4'-P energy: -24.761
bonds (distance) P-C4' energy: -25.130
flat angles C4'-P-C4' energy: -23.095
flat angles P-C4'-P energy: -16.722
tors. eta vs tors. theta energy: -39.547
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: 191
Temperature: 1.300000
Total energy: -424.427346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.427346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.800126 (E_RNA)
where:
Base-Base interactions energy: -317.275
where: short stacking energy: -114.068
Base-Backbone interact. energy: 1.212
local terms energy: -110.737937
where:
bonds (distance) C4'-P energy: -20.828
bonds (distance) P-C4' energy: -18.370
flat angles C4'-P-C4' energy: -25.329
flat angles P-C4'-P energy: -14.918
tors. eta vs tors. theta energy: -31.292
Dist. restrs. and SS energy: 2.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -465.478495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.478495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.875197 (E_RNA)
where:
Base-Base interactions energy: -334.170
where: short stacking energy: -122.231
Base-Backbone interact. energy: 0.751
local terms energy: -132.455882
where:
bonds (distance) C4'-P energy: -23.068
bonds (distance) P-C4' energy: -22.564
flat angles C4'-P-C4' energy: -22.510
flat angles P-C4'-P energy: -19.446
tors. eta vs tors. theta energy: -44.867
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: 1, replica: 4
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -567.998177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.998177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.304065 (E_RNA)
where:
Base-Base interactions energy: -394.469
where: short stacking energy: -155.826
Base-Backbone interact. energy: -0.042
local terms energy: -174.264886
where:
bonds (distance) C4'-P energy: -25.713
bonds (distance) P-C4' energy: -34.059
flat angles C4'-P-C4' energy: -34.832
flat angles P-C4'-P energy: -27.966
tors. eta vs tors. theta energy: -51.694
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -559.319689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.319689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.499657 (E_RNA)
where:
Base-Base interactions energy: -385.132
where: short stacking energy: -148.666
Base-Backbone interact. energy: -0.000
local terms energy: -174.367170
where:
bonds (distance) C4'-P energy: -30.457
bonds (distance) P-C4' energy: -32.115
flat angles C4'-P-C4' energy: -33.922
flat angles P-C4'-P energy: -27.413
tors. eta vs tors. theta energy: -50.461
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: 3, replica: 1
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -545.808870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.808870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.985159 (E_RNA)
where:
Base-Base interactions energy: -385.395
where: short stacking energy: -148.458
Base-Backbone interact. energy: 0.035
local terms energy: -160.625297
where:
bonds (distance) C4'-P energy: -20.943
bonds (distance) P-C4' energy: -31.705
flat angles C4'-P-C4' energy: -35.083
flat angles P-C4'-P energy: -25.534
tors. eta vs tors. theta energy: -47.361
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -531.504294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.504294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.762118 (E_RNA)
where:
Base-Base interactions energy: -379.767
where: short stacking energy: -147.320
Base-Backbone interact. energy: -0.017
local terms energy: -151.978263
where:
bonds (distance) C4'-P energy: -27.415
bonds (distance) P-C4' energy: -22.120
flat angles C4'-P-C4' energy: -28.958
flat angles P-C4'-P energy: -25.909
tors. eta vs tors. theta energy: -47.575
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: 5, replica: 8
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -530.946758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.946758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.145641 (E_RNA)
where:
Base-Base interactions energy: -379.705
where: short stacking energy: -146.484
Base-Backbone interact. energy: -0.242
local terms energy: -151.199230
where:
bonds (distance) C4'-P energy: -25.093
bonds (distance) P-C4' energy: -32.248
flat angles C4'-P-C4' energy: -25.952
flat angles P-C4'-P energy: -23.151
tors. eta vs tors. theta energy: -44.755
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: 6, replica: 7
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -520.363478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.363478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.757918 (E_RNA)
where:
Base-Base interactions energy: -381.664
where: short stacking energy: -148.211
Base-Backbone interact. energy: -0.013
local terms energy: -139.890321
where:
bonds (distance) C4'-P energy: -24.281
bonds (distance) P-C4' energy: -23.313
flat angles C4'-P-C4' energy: -26.639
flat angles P-C4'-P energy: -21.040
tors. eta vs tors. theta energy: -44.618
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -510.198420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.198420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.653118 (E_RNA)
where:
Base-Base interactions energy: -374.198
where: short stacking energy: -140.619
Base-Backbone interact. energy: -0.100
local terms energy: -136.354943
where:
bonds (distance) C4'-P energy: -24.570
bonds (distance) P-C4' energy: -24.236
flat angles C4'-P-C4' energy: -27.336
flat angles P-C4'-P energy: -16.750
tors. eta vs tors. theta energy: -43.463
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -497.608725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.608725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.672613 (E_RNA)
where:
Base-Base interactions energy: -366.488
where: short stacking energy: -135.752
Base-Backbone interact. energy: -0.602
local terms energy: -131.582343
where:
bonds (distance) C4'-P energy: -24.914
bonds (distance) P-C4' energy: -21.717
flat angles C4'-P-C4' energy: -27.676
flat angles P-C4'-P energy: -14.022
tors. eta vs tors. theta energy: -43.254
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -483.812110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.812110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.196964 (E_RNA)
where:
Base-Base interactions energy: -347.888
where: short stacking energy: -131.936
Base-Backbone interact. energy: -0.127
local terms energy: -136.182064
where:
bonds (distance) C4'-P energy: -18.847
bonds (distance) P-C4' energy: -21.738
flat angles C4'-P-C4' energy: -28.177
flat angles P-C4'-P energy: -22.603
tors. eta vs tors. theta energy: -44.817
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: 10, replica: 6
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -413.378526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.378526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.920064 (E_RNA)
where:
Base-Base interactions energy: -294.867
where: short stacking energy: -106.205
Base-Backbone interact. energy: 0.566
local terms energy: -123.618448
where:
bonds (distance) C4'-P energy: -26.719
bonds (distance) P-C4' energy: -25.276
flat angles C4'-P-C4' energy: -27.313
flat angles P-C4'-P energy: -13.997
tors. eta vs tors. theta energy: -30.314
Dist. restrs. and SS energy: 4.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -563.518369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.518369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.578731 (E_RNA)
where:
Base-Base interactions energy: -397.597
where: short stacking energy: -150.665
Base-Backbone interact. energy: -0.000
local terms energy: -166.314929
where:
bonds (distance) C4'-P energy: -25.250
bonds (distance) P-C4' energy: -30.384
flat angles C4'-P-C4' energy: -36.088
flat angles P-C4'-P energy: -23.133
tors. eta vs tors. theta energy: -51.460
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -545.238450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.238450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.567593 (E_RNA)
where:
Base-Base interactions energy: -389.405
where: short stacking energy: -148.115
Base-Backbone interact. energy: -0.165
local terms energy: -155.997497
where:
bonds (distance) C4'-P energy: -28.747
bonds (distance) P-C4' energy: -29.572
flat angles C4'-P-C4' energy: -25.651
flat angles P-C4'-P energy: -22.896
tors. eta vs tors. theta energy: -49.131
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: 3, replica: 5
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -550.328481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.328481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.419901 (E_RNA)
where:
Base-Base interactions energy: -399.659
where: short stacking energy: -156.392
Base-Backbone interact. energy: -0.001
local terms energy: -150.944996
where:
bonds (distance) C4'-P energy: -25.561
bonds (distance) P-C4' energy: -23.220
flat angles C4'-P-C4' energy: -28.655
flat angles P-C4'-P energy: -25.393
tors. eta vs tors. theta energy: -48.116
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -533.452025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.452025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.567026 (E_RNA)
where:
Base-Base interactions energy: -375.724
where: short stacking energy: -148.242
Base-Backbone interact. energy: -0.014
local terms energy: -157.829058
where:
bonds (distance) C4'-P energy: -24.953
bonds (distance) P-C4' energy: -32.112
flat angles C4'-P-C4' energy: -31.521
flat angles P-C4'-P energy: -19.504
tors. eta vs tors. theta energy: -49.738
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: 5, replica: 9
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -525.111096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.111096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.622716 (E_RNA)
where:
Base-Base interactions energy: -367.479
where: short stacking energy: -141.462
Base-Backbone interact. energy: -0.239
local terms energy: -157.904539
where:
bonds (distance) C4'-P energy: -33.021
bonds (distance) P-C4' energy: -31.379
flat angles C4'-P-C4' energy: -28.003
flat angles P-C4'-P energy: -19.711
tors. eta vs tors. theta energy: -45.790
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -518.230555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.230555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.271372 (E_RNA)
where:
Base-Base interactions energy: -370.254
where: short stacking energy: -133.695
Base-Backbone interact. energy: -0.661
local terms energy: -147.356347
where:
bonds (distance) C4'-P energy: -25.604
bonds (distance) P-C4' energy: -29.075
flat angles C4'-P-C4' energy: -29.497
flat angles P-C4'-P energy: -21.408
tors. eta vs tors. theta energy: -41.773
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: 7, replica: 7
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -501.198998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.198998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.661326 (E_RNA)
where:
Base-Base interactions energy: -358.586
where: short stacking energy: -141.089
Base-Backbone interact. energy: -0.048
local terms energy: -143.027892
where:
bonds (distance) C4'-P energy: -27.949
bonds (distance) P-C4' energy: -31.862
flat angles C4'-P-C4' energy: -26.887
flat angles P-C4'-P energy: -13.806
tors. eta vs tors. theta energy: -42.524
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: 10
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -501.819495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.819495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.380322 (E_RNA)
where:
Base-Base interactions energy: -363.687
where: short stacking energy: -134.386
Base-Backbone interact. energy: -0.203
local terms energy: -138.490781
where:
bonds (distance) C4'-P energy: -24.045
bonds (distance) P-C4' energy: -23.258
flat angles C4'-P-C4' energy: -28.153
flat angles P-C4'-P energy: -19.244
tors. eta vs tors. theta energy: -43.791
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -485.630198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.630198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.927036 (E_RNA)
where:
Base-Base interactions energy: -343.275
where: short stacking energy: -129.197
Base-Backbone interact. energy: 0.671
local terms energy: -144.015982
where:
bonds (distance) C4'-P energy: -23.680
bonds (distance) P-C4' energy: -31.791
flat angles C4'-P-C4' energy: -28.411
flat angles P-C4'-P energy: -19.847
tors. eta vs tors. theta energy: -40.287
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -431.130635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.130635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.842492 (E_RNA)
where:
Base-Base interactions energy: -303.110
where: short stacking energy: -108.922
Base-Backbone interact. energy: -0.303
local terms energy: -128.429937
where:
bonds (distance) C4'-P energy: -25.468
bonds (distance) P-C4' energy: -27.079
flat angles C4'-P-C4' energy: -25.474
flat angles P-C4'-P energy: -15.654
tors. eta vs tors. theta energy: -34.755
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -565.669352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.669352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.870119 (E_RNA)
where:
Base-Base interactions energy: -392.899
where: short stacking energy: -152.234
Base-Backbone interact. energy: -0.041
local terms energy: -173.176580
where:
bonds (distance) C4'-P energy: -28.504
bonds (distance) P-C4' energy: -30.902
flat angles C4'-P-C4' energy: -35.428
flat angles P-C4'-P energy: -28.808
tors. eta vs tors. theta energy: -49.534
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -562.310871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.310871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.411622 (E_RNA)
where:
Base-Base interactions energy: -396.519
where: short stacking energy: -154.889
Base-Backbone interact. energy: 0.706
local terms energy: -166.598858
where:
bonds (distance) C4'-P energy: -31.056
bonds (distance) P-C4' energy: -26.124
flat angles C4'-P-C4' energy: -32.411
flat angles P-C4'-P energy: -25.642
tors. eta vs tors. theta energy: -51.366
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: 3, replica: 8
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -543.471396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.471396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.712318 (E_RNA)
where:
Base-Base interactions energy: -395.765
where: short stacking energy: -152.130
Base-Backbone interact. energy: -0.159
local terms energy: -147.788806
where:
bonds (distance) C4'-P energy: -21.297
bonds (distance) P-C4' energy: -24.522
flat angles C4'-P-C4' energy: -32.020
flat angles P-C4'-P energy: -22.847
tors. eta vs tors. theta energy: -47.104
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: 5
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -527.630939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.630939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.119676 (E_RNA)
where:
Base-Base interactions energy: -365.242
where: short stacking energy: -142.519
Base-Backbone interact. energy: -0.576
local terms energy: -162.301943
where:
bonds (distance) C4'-P energy: -29.693
bonds (distance) P-C4' energy: -27.690
flat angles C4'-P-C4' energy: -33.409
flat angles P-C4'-P energy: -21.647
tors. eta vs tors. theta energy: -49.864
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: 9
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -549.095903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.095903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.528193 (E_RNA)
where:
Base-Base interactions energy: -380.569
where: short stacking energy: -147.002
Base-Backbone interact. energy: -0.000
local terms energy: -168.959068
where:
bonds (distance) C4'-P energy: -28.536
bonds (distance) P-C4' energy: -32.047
flat angles C4'-P-C4' energy: -34.109
flat angles P-C4'-P energy: -28.629
tors. eta vs tors. theta energy: -45.637
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: 6, replica: 2
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -510.019120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.019120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.247665 (E_RNA)
where:
Base-Base interactions energy: -367.118
where: short stacking energy: -137.515
Base-Backbone interact. energy: -0.471
local terms energy: -142.658048
where:
bonds (distance) C4'-P energy: -16.886
bonds (distance) P-C4' energy: -24.714
flat angles C4'-P-C4' energy: -29.100
flat angles P-C4'-P energy: -26.254
tors. eta vs tors. theta energy: -45.705
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: 7, replica: 7
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -497.659191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.659191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.978212 (E_RNA)
where:
Base-Base interactions energy: -357.950
where: short stacking energy: -134.242
Base-Backbone interact. energy: -0.096
local terms energy: -141.345149
where:
bonds (distance) C4'-P energy: -18.703
bonds (distance) P-C4' energy: -26.648
flat angles C4'-P-C4' energy: -33.482
flat angles P-C4'-P energy: -19.446
tors. eta vs tors. theta energy: -43.065
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -489.389448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.389448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.073272 (E_RNA)
where:
Base-Base interactions energy: -349.501
where: short stacking energy: -125.580
Base-Backbone interact. energy: -0.203
local terms energy: -140.370182
where:
bonds (distance) C4'-P energy: -24.750
bonds (distance) P-C4' energy: -25.054
flat angles C4'-P-C4' energy: -30.367
flat angles P-C4'-P energy: -16.686
tors. eta vs tors. theta energy: -43.513
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -478.239350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.239350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.528075 (E_RNA)
where:
Base-Base interactions energy: -355.000
where: short stacking energy: -124.188
Base-Backbone interact. energy: -0.038
local terms energy: -123.490165
where:
bonds (distance) C4'-P energy: -18.142
bonds (distance) P-C4' energy: -22.998
flat angles C4'-P-C4' energy: -19.189
flat angles P-C4'-P energy: -20.069
tors. eta vs tors. theta energy: -43.092
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: 10, replica: 6
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -413.075039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.075039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.683737 (E_RNA)
where:
Base-Base interactions energy: -310.622
where: short stacking energy: -116.759
Base-Backbone interact. energy: -0.099
local terms energy: -111.436942
where:
bonds (distance) C4'-P energy: -17.937
bonds (distance) P-C4' energy: -21.321
flat angles C4'-P-C4' energy: -26.303
flat angles P-C4'-P energy: -14.942
tors. eta vs tors. theta energy: -30.934
Dist. restrs. and SS energy: 3.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.475 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -560.860579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.860579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.268289 (E_RNA)
where:
Base-Base interactions energy: -398.421
where: short stacking energy: -156.821
Base-Backbone interact. energy: -0.165
local terms energy: -162.681438
where:
bonds (distance) C4'-P energy: -28.429
bonds (distance) P-C4' energy: -25.100
flat angles C4'-P-C4' energy: -32.006
flat angles P-C4'-P energy: -25.981
tors. eta vs tors. theta energy: -51.165
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: 4
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -540.261019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.261019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.443084 (E_RNA)
where:
Base-Base interactions energy: -381.161
where: short stacking energy: -139.277
Base-Backbone interact. energy: 0.382
local terms energy: -160.244238
where:
bonds (distance) C4'-P energy: -31.796
bonds (distance) P-C4' energy: -26.018
flat angles C4'-P-C4' energy: -34.408
flat angles P-C4'-P energy: -22.917
tors. eta vs tors. theta energy: -45.107
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -549.970204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.970204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.490792 (E_RNA)
where:
Base-Base interactions energy: -389.521
where: short stacking energy: -152.787
Base-Backbone interact. energy: -0.015
local terms energy: -160.954534
where:
bonds (distance) C4'-P energy: -22.978
bonds (distance) P-C4' energy: -32.322
flat angles C4'-P-C4' energy: -32.657
flat angles P-C4'-P energy: -23.675
tors. eta vs tors. theta energy: -49.323
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -525.641485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.641485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.748323 (E_RNA)
where:
Base-Base interactions energy: -379.589
where: short stacking energy: -143.773
Base-Backbone interact. energy: -0.002
local terms energy: -146.489559
where:
bonds (distance) C4'-P energy: -26.501
bonds (distance) P-C4' energy: -26.159
flat angles C4'-P-C4' energy: -28.085
flat angles P-C4'-P energy: -20.465
tors. eta vs tors. theta energy: -45.280
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -518.172334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.172334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.662699 (E_RNA)
where:
Base-Base interactions energy: -371.025
where: short stacking energy: -142.601
Base-Backbone interact. energy: -0.212
local terms energy: -147.426026
where:
bonds (distance) C4'-P energy: -27.605
bonds (distance) P-C4' energy: -23.289
flat angles C4'-P-C4' energy: -32.777
flat angles P-C4'-P energy: -18.805
tors. eta vs tors. theta energy: -44.950
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -510.202622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.202622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.442593 (E_RNA)
where:
Base-Base interactions energy: -363.801
where: short stacking energy: -131.002
Base-Backbone interact. energy: -0.018
local terms energy: -146.623943
where:
bonds (distance) C4'-P energy: -23.085
bonds (distance) P-C4' energy: -27.284
flat angles C4'-P-C4' energy: -32.260
flat angles P-C4'-P energy: -19.340
tors. eta vs tors. theta energy: -44.655
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: 7, replica: 2
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -506.764027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.764027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.183760 (E_RNA)
where:
Base-Base interactions energy: -369.775
where: short stacking energy: -141.704
Base-Backbone interact. energy: 0.349
local terms energy: -137.757327
where:
bonds (distance) C4'-P energy: -20.168
bonds (distance) P-C4' energy: -21.679
flat angles C4'-P-C4' energy: -32.020
flat angles P-C4'-P energy: -19.334
tors. eta vs tors. theta energy: -44.555
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: 8, replica: 3
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -492.597011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.597011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.840141 (E_RNA)
where:
Base-Base interactions energy: -353.684
where: short stacking energy: -129.312
Base-Backbone interact. energy: -0.022
local terms energy: -139.134029
where:
bonds (distance) C4'-P energy: -25.130
bonds (distance) P-C4' energy: -25.754
flat angles C4'-P-C4' energy: -23.936
flat angles P-C4'-P energy: -21.667
tors. eta vs tors. theta energy: -42.647
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: 9, replica: 10
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -485.885069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.885069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.256994 (E_RNA)
where:
Base-Base interactions energy: -351.285
where: short stacking energy: -137.023
Base-Backbone interact. energy: -0.003
local terms energy: -134.968784
where:
bonds (distance) C4'-P energy: -25.195
bonds (distance) P-C4' energy: -19.640
flat angles C4'-P-C4' energy: -28.837
flat angles P-C4'-P energy: -15.300
tors. eta vs tors. theta energy: -45.997
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: 10, replica: 6
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -408.679468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.679468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.571098 (E_RNA)
where:
Base-Base interactions energy: -287.878
where: short stacking energy: -104.712
Base-Backbone interact. energy: -0.395
local terms energy: -122.451430
where:
bonds (distance) C4'-P energy: -26.927
bonds (distance) P-C4' energy: -24.728
flat angles C4'-P-C4' energy: -27.322
flat angles P-C4'-P energy: -11.388
tors. eta vs tors. theta energy: -32.087
Dist. restrs. and SS energy: 1.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -567.395633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.395633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.671734 (E_RNA)
where:
Base-Base interactions energy: -400.620
where: short stacking energy: -158.496
Base-Backbone interact. energy: -0.001
local terms energy: -168.279197
where:
bonds (distance) C4'-P energy: -29.221
bonds (distance) P-C4' energy: -27.096
flat angles C4'-P-C4' energy: -33.771
flat angles P-C4'-P energy: -27.725
tors. eta vs tors. theta energy: -50.466
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -538.234830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.234830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.683027 (E_RNA)
where:
Base-Base interactions energy: -381.205
where: short stacking energy: -146.214
Base-Backbone interact. energy: -0.262
local terms energy: -157.216414
where:
bonds (distance) C4'-P energy: -30.154
bonds (distance) P-C4' energy: -27.787
flat angles C4'-P-C4' energy: -32.720
flat angles P-C4'-P energy: -25.064
tors. eta vs tors. theta energy: -41.491
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: 8
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -541.013197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.013197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.349178 (E_RNA)
where:
Base-Base interactions energy: -386.416
where: short stacking energy: -150.336
Base-Backbone interact. energy: -0.685
local terms energy: -154.612041
where:
bonds (distance) C4'-P energy: -20.203
bonds (distance) P-C4' energy: -26.391
flat angles C4'-P-C4' energy: -30.365
flat angles P-C4'-P energy: -27.493
tors. eta vs tors. theta energy: -50.160
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -528.135817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.135817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.589182 (E_RNA)
where:
Base-Base interactions energy: -380.900
where: short stacking energy: -151.357
Base-Backbone interact. energy: -0.002
local terms energy: -147.687509
where:
bonds (distance) C4'-P energy: -26.545
bonds (distance) P-C4' energy: -26.025
flat angles C4'-P-C4' energy: -27.546
flat angles P-C4'-P energy: -18.785
tors. eta vs tors. theta energy: -48.787
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: 196
Temperature: 1.100000
Total energy: -533.498189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.498189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.895032 (E_RNA)
where:
Base-Base interactions energy: -383.486
where: short stacking energy: -152.622
Base-Backbone interact. energy: -0.003
local terms energy: -150.406086
where:
bonds (distance) C4'-P energy: -22.038
bonds (distance) P-C4' energy: -24.477
flat angles C4'-P-C4' energy: -33.390
flat angles P-C4'-P energy: -22.840
tors. eta vs tors. theta energy: -47.662
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: 6, replica: 7
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -514.585571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.585571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.208902 (E_RNA)
where:
Base-Base interactions energy: -376.404
where: short stacking energy: -146.616
Base-Backbone interact. energy: 0.042
local terms energy: -140.169735
where:
bonds (distance) C4'-P energy: -19.243
bonds (distance) P-C4' energy: -19.649
flat angles C4'-P-C4' energy: -34.134
flat angles P-C4'-P energy: -19.763
tors. eta vs tors. theta energy: -47.381
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -508.057480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.057480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.287547 (E_RNA)
where:
Base-Base interactions energy: -359.937
where: short stacking energy: -141.443
Base-Backbone interact. energy: -0.051
local terms energy: -148.299377
where:
bonds (distance) C4'-P energy: -26.466
bonds (distance) P-C4' energy: -23.838
flat angles C4'-P-C4' energy: -29.403
flat angles P-C4'-P energy: -21.629
tors. eta vs tors. theta energy: -46.963
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: 2
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -506.347146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.347146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.721855 (E_RNA)
where:
Base-Base interactions energy: -373.523
where: short stacking energy: -147.325
Base-Backbone interact. energy: -0.006
local terms energy: -133.193131
where:
bonds (distance) C4'-P energy: -16.527
bonds (distance) P-C4' energy: -28.011
flat angles C4'-P-C4' energy: -26.796
flat angles P-C4'-P energy: -20.184
tors. eta vs tors. theta energy: -41.676
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: 9, replica: 10
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -488.248715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.248715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.012447 (E_RNA)
where:
Base-Base interactions energy: -355.351
where: short stacking energy: -139.210
Base-Backbone interact. energy: -0.004
local terms energy: -133.657805
where:
bonds (distance) C4'-P energy: -26.305
bonds (distance) P-C4' energy: -16.402
flat angles C4'-P-C4' energy: -28.355
flat angles P-C4'-P energy: -18.108
tors. eta vs tors. theta energy: -44.488
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: 10, replica: 6
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -417.973572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.973572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.694137 (E_RNA)
where:
Base-Base interactions energy: -298.138
where: short stacking energy: -98.749
Base-Backbone interact. energy: 0.270
local terms energy: -121.826590
where:
bonds (distance) C4'-P energy: -18.523
bonds (distance) P-C4' energy: -26.723
flat angles C4'-P-C4' energy: -30.456
flat angles P-C4'-P energy: -18.167
tors. eta vs tors. theta energy: -27.959
Dist. restrs. and SS energy: 1.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -558.563034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.563034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.646539 (E_RNA)
where:
Base-Base interactions energy: -391.036
where: short stacking energy: -154.011
Base-Backbone interact. energy: -0.003
local terms energy: -168.226665
where:
bonds (distance) C4'-P energy: -25.920
bonds (distance) P-C4' energy: -30.666
flat angles C4'-P-C4' energy: -35.068
flat angles P-C4'-P energy: -25.618
tors. eta vs tors. theta energy: -50.955
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -539.214970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.214970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.370151 (E_RNA)
where:
Base-Base interactions energy: -381.399
where: short stacking energy: -143.303
Base-Backbone interact. energy: -0.455
local terms energy: -158.056619
where:
bonds (distance) C4'-P energy: -32.427
bonds (distance) P-C4' energy: -27.665
flat angles C4'-P-C4' energy: -28.468
flat angles P-C4'-P energy: -21.391
tors. eta vs tors. theta energy: -48.106
Dist. restrs. and SS energy: 0.155 (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: 8
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -552.701173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.701173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.048103 (E_RNA)
where:
Base-Base interactions energy: -384.825
where: short stacking energy: -149.499
Base-Backbone interact. energy: -0.321
local terms energy: -167.901750
where:
bonds (distance) C4'-P energy: -29.347
bonds (distance) P-C4' energy: -28.345
flat angles C4'-P-C4' energy: -34.612
flat angles P-C4'-P energy: -25.823
tors. eta vs tors. theta energy: -49.773
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -524.788802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.788802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.984068 (E_RNA)
where:
Base-Base interactions energy: -368.891
where: short stacking energy: -140.026
Base-Backbone interact. energy: -0.016
local terms energy: -156.077160
where:
bonds (distance) C4'-P energy: -32.999
bonds (distance) P-C4' energy: -22.159
flat angles C4'-P-C4' energy: -30.438
flat angles P-C4'-P energy: -26.145
tors. eta vs tors. theta energy: -44.336
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: 9
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -531.982767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.982767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.085312 (E_RNA)
where:
Base-Base interactions energy: -387.597
where: short stacking energy: -147.976
Base-Backbone interact. energy: -1.078
local terms energy: -143.410651
where:
bonds (distance) C4'-P energy: -24.156
bonds (distance) P-C4' energy: -22.943
flat angles C4'-P-C4' energy: -27.846
flat angles P-C4'-P energy: -21.976
tors. eta vs tors. theta energy: -46.489
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: 6, replica: 3
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -509.278950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.278950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.507005 (E_RNA)
where:
Base-Base interactions energy: -371.087
where: short stacking energy: -141.454
Base-Backbone interact. energy: -0.047
local terms energy: -138.373288
where:
bonds (distance) C4'-P energy: -22.689
bonds (distance) P-C4' energy: -30.959
flat angles C4'-P-C4' energy: -21.536
flat angles P-C4'-P energy: -20.522
tors. eta vs tors. theta energy: -42.668
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -496.382428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.382428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.261644 (E_RNA)
where:
Base-Base interactions energy: -354.429
where: short stacking energy: -136.660
Base-Backbone interact. energy: -0.548
local terms energy: -142.284534
where:
bonds (distance) C4'-P energy: -26.297
bonds (distance) P-C4' energy: -23.944
flat angles C4'-P-C4' energy: -30.742
flat angles P-C4'-P energy: -18.887
tors. eta vs tors. theta energy: -42.414
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: 10
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -483.212302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.212302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.996658 (E_RNA)
where:
Base-Base interactions energy: -349.660
where: short stacking energy: -129.762
Base-Backbone interact. energy: -0.051
local terms energy: -134.397882
where:
bonds (distance) C4'-P energy: -27.339
bonds (distance) P-C4' energy: -25.353
flat angles C4'-P-C4' energy: -18.852
flat angles P-C4'-P energy: -20.447
tors. eta vs tors. theta energy: -42.407
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -507.128459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.128459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.481384 (E_RNA)
where:
Base-Base interactions energy: -366.039
where: short stacking energy: -138.308
Base-Backbone interact. energy: -0.030
local terms energy: -141.413102
where:
bonds (distance) C4'-P energy: -19.726
bonds (distance) P-C4' energy: -24.554
flat angles C4'-P-C4' energy: -29.649
flat angles P-C4'-P energy: -23.157
tors. eta vs tors. theta energy: -44.328
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: 10, replica: 6
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -419.525130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.525130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.672326 (E_RNA)
where:
Base-Base interactions energy: -309.899
where: short stacking energy: -100.408
Base-Backbone interact. energy: -0.517
local terms energy: -111.256559
where:
bonds (distance) C4'-P energy: -23.678
bonds (distance) P-C4' energy: -11.641
flat angles C4'-P-C4' energy: -25.011
flat angles P-C4'-P energy: -19.213
tors. eta vs tors. theta energy: -31.713
Dist. restrs. and SS energy: 2.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -556.246371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.246371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.323547 (E_RNA)
where:
Base-Base interactions energy: -399.233
where: short stacking energy: -154.627
Base-Backbone interact. energy: -0.001
local terms energy: -158.289440
where:
bonds (distance) C4'-P energy: -23.859
bonds (distance) P-C4' energy: -31.140
flat angles C4'-P-C4' energy: -29.942
flat angles P-C4'-P energy: -24.507
tors. eta vs tors. theta energy: -48.842
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -545.108258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.108258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.270487 (E_RNA)
where:
Base-Base interactions energy: -393.609
where: short stacking energy: -152.805
Base-Backbone interact. energy: -0.016
local terms energy: -151.644931
where:
bonds (distance) C4'-P energy: -24.180
bonds (distance) P-C4' energy: -30.093
flat angles C4'-P-C4' energy: -32.383
flat angles P-C4'-P energy: -20.608
tors. eta vs tors. theta energy: -44.381
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: 3, replica: 8
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -539.219234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.219234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.458135 (E_RNA)
where:
Base-Base interactions energy: -381.694
where: short stacking energy: -148.076
Base-Backbone interact. energy: -0.000
local terms energy: -157.793512
where:
bonds (distance) C4'-P energy: -23.754
bonds (distance) P-C4' energy: -31.979
flat angles C4'-P-C4' energy: -32.222
flat angles P-C4'-P energy: -23.646
tors. eta vs tors. theta energy: -46.193
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -543.823881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.823881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.228242 (E_RNA)
where:
Base-Base interactions energy: -388.961
where: short stacking energy: -151.689
Base-Backbone interact. energy: -0.003
local terms energy: -155.952624
where:
bonds (distance) C4'-P energy: -22.355
bonds (distance) P-C4' energy: -31.351
flat angles C4'-P-C4' energy: -30.831
flat angles P-C4'-P energy: -22.677
tors. eta vs tors. theta energy: -48.738
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -516.391992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.391992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.454047 (E_RNA)
where:
Base-Base interactions energy: -384.696
where: short stacking energy: -144.145
Base-Backbone interact. energy: -0.062
local terms energy: -131.695931
where:
bonds (distance) C4'-P energy: -18.281
bonds (distance) P-C4' energy: -25.329
flat angles C4'-P-C4' energy: -24.297
flat angles P-C4'-P energy: -18.847
tors. eta vs tors. theta energy: -44.942
Dist. restrs. and SS energy: 0.062 (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: 9
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -511.492699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.492699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.657719 (E_RNA)
where:
Base-Base interactions energy: -370.884
where: short stacking energy: -143.359
Base-Backbone interact. energy: -0.061
local terms energy: -140.712202
where:
bonds (distance) C4'-P energy: -25.902
bonds (distance) P-C4' energy: -21.387
flat angles C4'-P-C4' energy: -26.758
flat angles P-C4'-P energy: -21.507
tors. eta vs tors. theta energy: -45.159
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: 7, replica: 7
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -491.612357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.612357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.096214 (E_RNA)
where:
Base-Base interactions energy: -349.314
where: short stacking energy: -130.786
Base-Backbone interact. energy: -0.077
local terms energy: -142.867850
where:
bonds (distance) C4'-P energy: -30.337
bonds (distance) P-C4' energy: -24.863
flat angles C4'-P-C4' energy: -25.052
flat angles P-C4'-P energy: -21.828
tors. eta vs tors. theta energy: -40.787
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -493.050305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.050305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.478184 (E_RNA)
where:
Base-Base interactions energy: -348.105
where: short stacking energy: -129.329
Base-Backbone interact. energy: -0.011
local terms energy: -145.362080
where:
bonds (distance) C4'-P energy: -25.383
bonds (distance) P-C4' energy: -25.194
flat angles C4'-P-C4' energy: -30.822
flat angles P-C4'-P energy: -20.303
tors. eta vs tors. theta energy: -43.660
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: 2
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -491.709670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.709670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.943715 (E_RNA)
where:
Base-Base interactions energy: -361.665
where: short stacking energy: -136.938
Base-Backbone interact. energy: -0.002
local terms energy: -130.277671
where:
bonds (distance) C4'-P energy: -21.188
bonds (distance) P-C4' energy: -20.712
flat angles C4'-P-C4' energy: -29.831
flat angles P-C4'-P energy: -12.122
tors. eta vs tors. theta energy: -46.425
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: 10, replica: 6
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -349.852929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.852929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.953439 (E_RNA)
where:
Base-Base interactions energy: -227.088
where: short stacking energy: -87.232
Base-Backbone interact. energy: -0.612
local terms energy: -129.252699
where:
bonds (distance) C4'-P energy: -20.778
bonds (distance) P-C4' energy: -30.765
flat angles C4'-P-C4' energy: -30.471
flat angles P-C4'-P energy: -19.672
tors. eta vs tors. theta energy: -27.567
Dist. restrs. and SS energy: 7.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -562.279075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.279075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.470768 (E_RNA)
where:
Base-Base interactions energy: -395.839
where: short stacking energy: -154.672
Base-Backbone interact. energy: -0.001
local terms energy: -167.056202
where:
bonds (distance) C4'-P energy: -27.807
bonds (distance) P-C4' energy: -29.316
flat angles C4'-P-C4' energy: -31.836
flat angles P-C4'-P energy: -27.307
tors. eta vs tors. theta energy: -50.791
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -552.913279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.913279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.946501 (E_RNA)
where:
Base-Base interactions energy: -401.786
where: short stacking energy: -161.230
Base-Backbone interact. energy: -0.035
local terms energy: -151.632846
where:
bonds (distance) C4'-P energy: -22.584
bonds (distance) P-C4' energy: -23.429
flat angles C4'-P-C4' energy: -31.493
flat angles P-C4'-P energy: -24.539
tors. eta vs tors. theta energy: -49.588
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -539.417480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.417480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.673459 (E_RNA)
where:
Base-Base interactions energy: -380.977
where: short stacking energy: -148.281
Base-Backbone interact. energy: -0.001
local terms energy: -158.695172
where:
bonds (distance) C4'-P energy: -26.304
bonds (distance) P-C4' energy: -31.258
flat angles C4'-P-C4' energy: -32.176
flat angles P-C4'-P energy: -23.397
tors. eta vs tors. theta energy: -45.560
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: 5
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -535.932172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.932172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.362054 (E_RNA)
where:
Base-Base interactions energy: -382.313
where: short stacking energy: -146.257
Base-Backbone interact. energy: -0.001
local terms energy: -154.048714
where:
bonds (distance) C4'-P energy: -24.059
bonds (distance) P-C4' energy: -29.791
flat angles C4'-P-C4' energy: -28.067
flat angles P-C4'-P energy: -23.668
tors. eta vs tors. theta energy: -48.463
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: 5, replica: 3
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -522.647965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.647965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.231702 (E_RNA)
where:
Base-Base interactions energy: -381.820
where: short stacking energy: -149.005
Base-Backbone interact. energy: -0.002
local terms energy: -141.410204
where:
bonds (distance) C4'-P energy: -20.936
bonds (distance) P-C4' energy: -24.570
flat angles C4'-P-C4' energy: -27.108
flat angles P-C4'-P energy: -22.084
tors. eta vs tors. theta energy: -46.712
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -519.603783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.603783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.996400 (E_RNA)
where:
Base-Base interactions energy: -376.115
where: short stacking energy: -143.946
Base-Backbone interact. energy: -0.280
local terms energy: -143.914562
where:
bonds (distance) C4'-P energy: -23.858
bonds (distance) P-C4' energy: -24.027
flat angles C4'-P-C4' energy: -28.032
flat angles P-C4'-P energy: -21.662
tors. eta vs tors. theta energy: -46.336
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -495.627804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.627804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.708145 (E_RNA)
where:
Base-Base interactions energy: -356.250
where: short stacking energy: -136.346
Base-Backbone interact. energy: -0.172
local terms energy: -139.286750
where:
bonds (distance) C4'-P energy: -15.528
bonds (distance) P-C4' energy: -28.728
flat angles C4'-P-C4' energy: -29.112
flat angles P-C4'-P energy: -25.444
tors. eta vs tors. theta energy: -40.474
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: 8, replica: 2
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -506.193378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.193378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.337239 (E_RNA)
where:
Base-Base interactions energy: -369.891
where: short stacking energy: -146.053
Base-Backbone interact. energy: -0.003
local terms energy: -136.444031
where:
bonds (distance) C4'-P energy: -23.693
bonds (distance) P-C4' energy: -22.106
flat angles C4'-P-C4' energy: -26.553
flat angles P-C4'-P energy: -19.078
tors. eta vs tors. theta energy: -45.014
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -482.640067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.640067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.007382 (E_RNA)
where:
Base-Base interactions energy: -359.157
where: short stacking energy: -133.233
Base-Backbone interact. energy: -0.046
local terms energy: -124.268431
where:
bonds (distance) C4'-P energy: -19.561
bonds (distance) P-C4' energy: -21.300
flat angles C4'-P-C4' energy: -30.016
flat angles P-C4'-P energy: -15.544
tors. eta vs tors. theta energy: -37.847
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -393.174514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.174514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.005344 (E_RNA)
where:
Base-Base interactions energy: -280.755
where: short stacking energy: -105.598
Base-Backbone interact. energy: -0.010
local terms energy: -118.240154
where:
bonds (distance) C4'-P energy: -15.403
bonds (distance) P-C4' energy: -22.378
flat angles C4'-P-C4' energy: -28.841
flat angles P-C4'-P energy: -14.698
tors. eta vs tors. theta energy: -36.920
Dist. restrs. and SS energy: 5.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -555.646522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.646522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.830852 (E_RNA)
where:
Base-Base interactions energy: -393.625
where: short stacking energy: -158.854
Base-Backbone interact. energy: -0.007
local terms energy: -162.199475
where:
bonds (distance) C4'-P energy: -23.347
bonds (distance) P-C4' energy: -32.849
flat angles C4'-P-C4' energy: -34.717
flat angles P-C4'-P energy: -23.929
tors. eta vs tors. theta energy: -47.358
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: 2, replica: 1
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -541.794128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.794128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.000857 (E_RNA)
where:
Base-Base interactions energy: -383.725
where: short stacking energy: -150.471
Base-Backbone interact. energy: -0.013
local terms energy: -158.263255
where:
bonds (distance) C4'-P energy: -23.994
bonds (distance) P-C4' energy: -28.102
flat angles C4'-P-C4' energy: -32.624
flat angles P-C4'-P energy: -26.227
tors. eta vs tors. theta energy: -47.316
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: 3, replica: 5
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -535.909859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.909859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.060134 (E_RNA)
where:
Base-Base interactions energy: -389.740
where: short stacking energy: -151.051
Base-Backbone interact. energy: -0.441
local terms energy: -145.878482
where:
bonds (distance) C4'-P energy: -20.635
bonds (distance) P-C4' energy: -27.613
flat angles C4'-P-C4' energy: -26.966
flat angles P-C4'-P energy: -21.850
tors. eta vs tors. theta energy: -48.814
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: 8
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -560.067004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.067004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.310617 (E_RNA)
where:
Base-Base interactions energy: -396.002
where: short stacking energy: -155.854
Base-Backbone interact. energy: -0.051
local terms energy: -164.258318
where:
bonds (distance) C4'-P energy: -27.236
bonds (distance) P-C4' energy: -29.267
flat angles C4'-P-C4' energy: -31.253
flat angles P-C4'-P energy: -26.143
tors. eta vs tors. theta energy: -50.359
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: 5, replica: 7
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -523.871070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.871070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.974738 (E_RNA)
where:
Base-Base interactions energy: -373.999
where: short stacking energy: -143.634
Base-Backbone interact. energy: -0.003
local terms energy: -149.981217
where:
bonds (distance) C4'-P energy: -24.022
bonds (distance) P-C4' energy: -21.262
flat angles C4'-P-C4' energy: -32.297
flat angles P-C4'-P energy: -22.672
tors. eta vs tors. theta energy: -49.727
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -517.781853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.781853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.845066 (E_RNA)
where:
Base-Base interactions energy: -367.184
where: short stacking energy: -139.505
Base-Backbone interact. energy: -0.002
local terms energy: -150.659562
where:
bonds (distance) C4'-P energy: -29.696
bonds (distance) P-C4' energy: -25.296
flat angles C4'-P-C4' energy: -29.713
flat angles P-C4'-P energy: -19.622
tors. eta vs tors. theta energy: -46.332
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: 7, replica: 9
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -495.858106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.858106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.258166 (E_RNA)
where:
Base-Base interactions energy: -350.163
where: short stacking energy: -140.628
Base-Backbone interact. energy: -0.116
local terms energy: -145.978230
where:
bonds (distance) C4'-P energy: -24.213
bonds (distance) P-C4' energy: -27.542
flat angles C4'-P-C4' energy: -29.157
flat angles P-C4'-P energy: -17.860
tors. eta vs tors. theta energy: -47.206
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -475.874650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.874650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.430440 (E_RNA)
where:
Base-Base interactions energy: -343.451
where: short stacking energy: -120.862
Base-Backbone interact. energy: 1.507
local terms energy: -134.485900
where:
bonds (distance) C4'-P energy: -23.161
bonds (distance) P-C4' energy: -29.218
flat angles C4'-P-C4' energy: -25.147
flat angles P-C4'-P energy: -21.645
tors. eta vs tors. theta energy: -35.316
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -498.746830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.746830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.129966 (E_RNA)
where:
Base-Base interactions energy: -366.419
where: short stacking energy: -138.054
Base-Backbone interact. energy: -0.001
local terms energy: -132.710019
where:
bonds (distance) C4'-P energy: -28.677
bonds (distance) P-C4' energy: -19.342
flat angles C4'-P-C4' energy: -21.105
flat angles P-C4'-P energy: -18.824
tors. eta vs tors. theta energy: -44.763
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: 10, replica: 6
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -426.645599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.645599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.329969 (E_RNA)
where:
Base-Base interactions energy: -308.477
where: short stacking energy: -112.338
Base-Backbone interact. energy: -0.219
local terms energy: -122.716975
where:
bonds (distance) C4'-P energy: -27.126
bonds (distance) P-C4' energy: -17.864
flat angles C4'-P-C4' energy: -23.392
flat angles P-C4'-P energy: -21.903
tors. eta vs tors. theta energy: -32.432
Dist. restrs. and SS energy: 4.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -557.457806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.457806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.621187 (E_RNA)
where:
Base-Base interactions energy: -399.075
where: short stacking energy: -152.334
Base-Backbone interact. energy: -0.001
local terms energy: -158.934846
where:
bonds (distance) C4'-P energy: -24.281
bonds (distance) P-C4' energy: -24.928
flat angles C4'-P-C4' energy: -32.675
flat angles P-C4'-P energy: -26.954
tors. eta vs tors. theta energy: -50.096
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -544.886063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.886063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.143973 (E_RNA)
where:
Base-Base interactions energy: -390.408
where: short stacking energy: -151.952
Base-Backbone interact. energy: -0.132
local terms energy: -154.603713
where:
bonds (distance) C4'-P energy: -29.683
bonds (distance) P-C4' energy: -27.200
flat angles C4'-P-C4' energy: -32.858
flat angles P-C4'-P energy: -19.656
tors. eta vs tors. theta energy: -45.207
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: 1
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -535.333670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.333670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.414326 (E_RNA)
where:
Base-Base interactions energy: -391.716
where: short stacking energy: -149.466
Base-Backbone interact. energy: -0.017
local terms energy: -143.681343
where:
bonds (distance) C4'-P energy: -25.657
bonds (distance) P-C4' energy: -25.408
flat angles C4'-P-C4' energy: -27.949
flat angles P-C4'-P energy: -19.773
tors. eta vs tors. theta energy: -44.894
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: 4, replica: 7
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -528.563940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.563940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.979324 (E_RNA)
where:
Base-Base interactions energy: -377.537
where: short stacking energy: -144.967
Base-Backbone interact. energy: -0.671
local terms energy: -151.812030
where:
bonds (distance) C4'-P energy: -27.192
bonds (distance) P-C4' energy: -26.687
flat angles C4'-P-C4' energy: -29.039
flat angles P-C4'-P energy: -22.180
tors. eta vs tors. theta energy: -46.714
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -521.588211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.588211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.036128 (E_RNA)
where:
Base-Base interactions energy: -372.539
where: short stacking energy: -143.694
Base-Backbone interact. energy: -0.281
local terms energy: -150.019465
where:
bonds (distance) C4'-P energy: -26.181
bonds (distance) P-C4' energy: -29.254
flat angles C4'-P-C4' energy: -28.304
flat angles P-C4'-P energy: -19.037
tors. eta vs tors. theta energy: -47.243
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -525.854357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.854357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.062555 (E_RNA)
where:
Base-Base interactions energy: -374.275
where: short stacking energy: -145.094
Base-Backbone interact. energy: -0.002
local terms energy: -151.785323
where:
bonds (distance) C4'-P energy: -26.752
bonds (distance) P-C4' energy: -26.898
flat angles C4'-P-C4' energy: -29.649
flat angles P-C4'-P energy: -21.022
tors. eta vs tors. theta energy: -47.463
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: 3
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -501.348644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.348644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.455117 (E_RNA)
where:
Base-Base interactions energy: -356.671
where: short stacking energy: -134.107
Base-Backbone interact. energy: -0.420
local terms energy: -144.363907
where:
bonds (distance) C4'-P energy: -26.211
bonds (distance) P-C4' energy: -23.362
flat angles C4'-P-C4' energy: -30.320
flat angles P-C4'-P energy: -23.041
tors. eta vs tors. theta energy: -41.430
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -485.825973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.825973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.151375 (E_RNA)
where:
Base-Base interactions energy: -346.592
where: short stacking energy: -133.996
Base-Backbone interact. energy: -0.001
local terms energy: -139.558496
where:
bonds (distance) C4'-P energy: -20.905
bonds (distance) P-C4' energy: -21.810
flat angles C4'-P-C4' energy: -29.224
flat angles P-C4'-P energy: -22.288
tors. eta vs tors. theta energy: -45.330
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: 9, replica: 2
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -487.142266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.142266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.738576 (E_RNA)
where:
Base-Base interactions energy: -347.331
where: short stacking energy: -133.739
Base-Backbone interact. energy: -0.338
local terms energy: -140.070207
where:
bonds (distance) C4'-P energy: -21.052
bonds (distance) P-C4' energy: -26.961
flat angles C4'-P-C4' energy: -27.788
flat angles P-C4'-P energy: -21.605
tors. eta vs tors. theta energy: -42.665
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: 10, replica: 6
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -426.220506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.220506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.392438 (E_RNA)
where:
Base-Base interactions energy: -302.533
where: short stacking energy: -105.532
Base-Backbone interact. energy: -0.454
local terms energy: -127.530415
where:
bonds (distance) C4'-P energy: -21.655
bonds (distance) P-C4' energy: -26.230
flat angles C4'-P-C4' energy: -28.504
flat angles P-C4'-P energy: -19.731
tors. eta vs tors. theta energy: -31.411
Dist. restrs. and SS energy: 4.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -569.945700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.945700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.108223 (E_RNA)
where:
Base-Base interactions energy: -403.549
where: short stacking energy: -161.585
Base-Backbone interact. energy: -0.002
local terms energy: -166.557809
where:
bonds (distance) C4'-P energy: -26.185
bonds (distance) P-C4' energy: -33.126
flat angles C4'-P-C4' energy: -34.650
flat angles P-C4'-P energy: -21.117
tors. eta vs tors. theta energy: -51.480
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -547.118796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.118796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.370998 (E_RNA)
where:
Base-Base interactions energy: -392.321
where: short stacking energy: -154.812
Base-Backbone interact. energy: -0.056
local terms energy: -154.994353
where:
bonds (distance) C4'-P energy: -28.499
bonds (distance) P-C4' energy: -27.114
flat angles C4'-P-C4' energy: -25.989
flat angles P-C4'-P energy: -21.819
tors. eta vs tors. theta energy: -51.573
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: 3, replica: 7
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -537.401485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.401485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.626829 (E_RNA)
where:
Base-Base interactions energy: -378.511
where: short stacking energy: -147.304
Base-Backbone interact. energy: -0.044
local terms energy: -159.071648
where:
bonds (distance) C4'-P energy: -26.978
bonds (distance) P-C4' energy: -31.611
flat angles C4'-P-C4' energy: -29.950
flat angles P-C4'-P energy: -22.421
tors. eta vs tors. theta energy: -48.112
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -534.055909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.055909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.244786 (E_RNA)
where:
Base-Base interactions energy: -375.124
where: short stacking energy: -148.405
Base-Backbone interact. energy: -0.053
local terms energy: -159.068000
where:
bonds (distance) C4'-P energy: -23.610
bonds (distance) P-C4' energy: -33.543
flat angles C4'-P-C4' energy: -31.309
flat angles P-C4'-P energy: -24.200
tors. eta vs tors. theta energy: -46.406
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: 5, replica: 9
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -514.934586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.934586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.275657 (E_RNA)
where:
Base-Base interactions energy: -367.100
where: short stacking energy: -141.894
Base-Backbone interact. energy: -0.243
local terms energy: -147.932749
where:
bonds (distance) C4'-P energy: -22.431
bonds (distance) P-C4' energy: -26.684
flat angles C4'-P-C4' energy: -31.538
flat angles P-C4'-P energy: -21.083
tors. eta vs tors. theta energy: -46.197
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: 8
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -517.462532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.462532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.575983 (E_RNA)
where:
Base-Base interactions energy: -365.298
where: short stacking energy: -134.924
Base-Backbone interact. energy: -0.420
local terms energy: -151.857684
where:
bonds (distance) C4'-P energy: -26.059
bonds (distance) P-C4' energy: -28.304
flat angles C4'-P-C4' energy: -29.775
flat angles P-C4'-P energy: -22.187
tors. eta vs tors. theta energy: -45.533
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: 7, replica: 10
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -508.332545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.332545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.272654 (E_RNA)
where:
Base-Base interactions energy: -356.422
where: short stacking energy: -135.741
Base-Backbone interact. energy: -0.176
local terms energy: -152.674788
where:
bonds (distance) C4'-P energy: -25.306
bonds (distance) P-C4' energy: -28.336
flat angles C4'-P-C4' energy: -29.522
flat angles P-C4'-P energy: -21.543
tors. eta vs tors. theta energy: -47.968
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: 8, replica: 3
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -504.430888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.430888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.501624 (E_RNA)
where:
Base-Base interactions energy: -367.129
where: short stacking energy: -139.401
Base-Backbone interact. energy: 0.566
local terms energy: -138.939246
where:
bonds (distance) C4'-P energy: -25.179
bonds (distance) P-C4' energy: -22.787
flat angles C4'-P-C4' energy: -27.612
flat angles P-C4'-P energy: -17.882
tors. eta vs tors. theta energy: -45.480
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: 9, replica: 2
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -473.627356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.627356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.909919 (E_RNA)
where:
Base-Base interactions energy: -345.610
where: short stacking energy: -121.336
Base-Backbone interact. energy: 0.693
local terms energy: -128.993064
where:
bonds (distance) C4'-P energy: -20.136
bonds (distance) P-C4' energy: -13.798
flat angles C4'-P-C4' energy: -31.004
flat angles P-C4'-P energy: -20.999
tors. eta vs tors. theta energy: -43.057
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: 10, replica: 6
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -446.886446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.886446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.278774 (E_RNA)
where:
Base-Base interactions energy: -326.404
where: short stacking energy: -119.471
Base-Backbone interact. energy: 1.893
local terms energy: -124.398110
where:
bonds (distance) C4'-P energy: -20.162
bonds (distance) P-C4' energy: -22.247
flat angles C4'-P-C4' energy: -29.795
flat angles P-C4'-P energy: -17.695
tors. eta vs tors. theta energy: -34.499
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -557.793689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.793689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.871319 (E_RNA)
where:
Base-Base interactions energy: -398.406
where: short stacking energy: -156.175
Base-Backbone interact. energy: -0.000
local terms energy: -159.810085
where:
bonds (distance) C4'-P energy: -27.692
bonds (distance) P-C4' energy: -27.145
flat angles C4'-P-C4' energy: -31.420
flat angles P-C4'-P energy: -25.708
tors. eta vs tors. theta energy: -47.844
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -557.297876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.297876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.483758 (E_RNA)
where:
Base-Base interactions energy: -401.999
where: short stacking energy: -157.169
Base-Backbone interact. energy: -0.006
local terms energy: -155.479377
where:
bonds (distance) C4'-P energy: -28.623
bonds (distance) P-C4' energy: -26.635
flat angles C4'-P-C4' energy: -31.609
flat angles P-C4'-P energy: -20.891
tors. eta vs tors. theta energy: -47.721
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: 3, replica: 7
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -537.116809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.116809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.360985 (E_RNA)
where:
Base-Base interactions energy: -378.203
where: short stacking energy: -142.652
Base-Backbone interact. energy: -0.003
local terms energy: -159.155058
where:
bonds (distance) C4'-P energy: -22.266
bonds (distance) P-C4' energy: -31.059
flat angles C4'-P-C4' energy: -34.171
flat angles P-C4'-P energy: -26.757
tors. eta vs tors. theta energy: -44.901
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -527.605714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.605714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.684813 (E_RNA)
where:
Base-Base interactions energy: -388.185
where: short stacking energy: -142.413
Base-Backbone interact. energy: 2.288
local terms energy: -141.786910
where:
bonds (distance) C4'-P energy: -18.054
bonds (distance) P-C4' energy: -29.438
flat angles C4'-P-C4' energy: -27.932
flat angles P-C4'-P energy: -21.703
tors. eta vs tors. theta energy: -44.660
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -528.321258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.321258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.506687 (E_RNA)
where:
Base-Base interactions energy: -375.010
where: short stacking energy: -148.028
Base-Backbone interact. energy: -0.239
local terms energy: -154.955743
where:
bonds (distance) C4'-P energy: -25.621
bonds (distance) P-C4' energy: -26.042
flat angles C4'-P-C4' energy: -30.973
flat angles P-C4'-P energy: -21.935
tors. eta vs tors. theta energy: -50.384
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -510.325559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.325559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.495213 (E_RNA)
where:
Base-Base interactions energy: -370.901
where: short stacking energy: -137.441
Base-Backbone interact. energy: -0.137
local terms energy: -139.457092
where:
bonds (distance) C4'-P energy: -20.853
bonds (distance) P-C4' energy: -28.357
flat angles C4'-P-C4' energy: -26.743
flat angles P-C4'-P energy: -18.876
tors. eta vs tors. theta energy: -44.628
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: 203
Temperature: 1.200000
Total energy: -502.110447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.110447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.485852 (E_RNA)
where:
Base-Base interactions energy: -354.727
where: short stacking energy: -131.741
Base-Backbone interact. energy: -0.143
local terms energy: -147.615469
where:
bonds (distance) C4'-P energy: -24.943
bonds (distance) P-C4' energy: -32.277
flat angles C4'-P-C4' energy: -25.565
flat angles P-C4'-P energy: -22.368
tors. eta vs tors. theta energy: -42.463
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: 8, replica: 2
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -504.764904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.764904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.977561 (E_RNA)
where:
Base-Base interactions energy: -372.076
where: short stacking energy: -139.734
Base-Backbone interact. energy: -0.003
local terms energy: -132.899261
where:
bonds (distance) C4'-P energy: -19.052
bonds (distance) P-C4' energy: -18.644
flat angles C4'-P-C4' energy: -32.590
flat angles P-C4'-P energy: -16.215
tors. eta vs tors. theta energy: -46.398
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: 9, replica: 3
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -507.366838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.366838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.830275 (E_RNA)
where:
Base-Base interactions energy: -367.192
where: short stacking energy: -146.924
Base-Backbone interact. energy: -0.056
local terms energy: -140.645855
where:
bonds (distance) C4'-P energy: -24.029
bonds (distance) P-C4' energy: -23.147
flat angles C4'-P-C4' energy: -30.004
flat angles P-C4'-P energy: -15.196
tors. eta vs tors. theta energy: -48.270
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -440.503527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.503527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.222908 (E_RNA)
where:
Base-Base interactions energy: -336.126
where: short stacking energy: -115.723
Base-Backbone interact. energy: 0.441
local terms energy: -105.643230
where:
bonds (distance) C4'-P energy: -14.953
bonds (distance) P-C4' energy: -20.885
flat angles C4'-P-C4' energy: -19.871
flat angles P-C4'-P energy: -16.345
tors. eta vs tors. theta energy: -33.589
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -556.707979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.707979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.939862 (E_RNA)
where:
Base-Base interactions energy: -396.666
where: short stacking energy: -156.037
Base-Backbone interact. energy: -0.001
local terms energy: -160.603113
where:
bonds (distance) C4'-P energy: -24.678
bonds (distance) P-C4' energy: -29.413
flat angles C4'-P-C4' energy: -32.645
flat angles P-C4'-P energy: -25.354
tors. eta vs tors. theta energy: -48.513
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -554.133719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.133719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.317922 (E_RNA)
where:
Base-Base interactions energy: -392.661
where: short stacking energy: -154.215
Base-Backbone interact. energy: 0.834
local terms energy: -162.490230
where:
bonds (distance) C4'-P energy: -25.795
bonds (distance) P-C4' energy: -29.319
flat angles C4'-P-C4' energy: -32.988
flat angles P-C4'-P energy: -23.822
tors. eta vs tors. theta energy: -50.566
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: 3, replica: 7
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -530.978360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.978360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.110741 (E_RNA)
where:
Base-Base interactions energy: -384.125
where: short stacking energy: -145.600
Base-Backbone interact. energy: -0.118
local terms energy: -148.616492
where:
bonds (distance) C4'-P energy: -23.769
bonds (distance) P-C4' energy: -26.230
flat angles C4'-P-C4' energy: -31.854
flat angles P-C4'-P energy: -21.516
tors. eta vs tors. theta energy: -45.249
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -522.786822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.786822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.943719 (E_RNA)
where:
Base-Base interactions energy: -374.147
where: short stacking energy: -143.835
Base-Backbone interact. energy: -0.107
local terms energy: -148.690456
where:
bonds (distance) C4'-P energy: -27.660
bonds (distance) P-C4' energy: -25.083
flat angles C4'-P-C4' energy: -30.324
flat angles P-C4'-P energy: -19.365
tors. eta vs tors. theta energy: -46.257
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: 5, replica: 10
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -515.468539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.468539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.640325 (E_RNA)
where:
Base-Base interactions energy: -368.773
where: short stacking energy: -141.251
Base-Backbone interact. energy: -0.010
local terms energy: -146.857381
where:
bonds (distance) C4'-P energy: -22.733
bonds (distance) P-C4' energy: -28.841
flat angles C4'-P-C4' energy: -25.928
flat angles P-C4'-P energy: -23.114
tors. eta vs tors. theta energy: -46.242
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: 6, replica: 1
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -515.727643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.727643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.829301 (E_RNA)
where:
Base-Base interactions energy: -369.458
where: short stacking energy: -141.299
Base-Backbone interact. energy: -0.003
local terms energy: -146.368888
where:
bonds (distance) C4'-P energy: -23.923
bonds (distance) P-C4' energy: -30.242
flat angles C4'-P-C4' energy: -30.414
flat angles P-C4'-P energy: -15.039
tors. eta vs tors. theta energy: -46.750
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: 7, replica: 8
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -503.759596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.759596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.861985 (E_RNA)
where:
Base-Base interactions energy: -357.680
where: short stacking energy: -132.292
Base-Backbone interact. energy: -0.034
local terms energy: -146.225881
where:
bonds (distance) C4'-P energy: -19.288
bonds (distance) P-C4' energy: -28.659
flat angles C4'-P-C4' energy: -32.456
flat angles P-C4'-P energy: -21.852
tors. eta vs tors. theta energy: -43.971
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -506.820304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.820304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.999244 (E_RNA)
where:
Base-Base interactions energy: -365.501
where: short stacking energy: -135.458
Base-Backbone interact. energy: -0.201
local terms energy: -142.062166
where:
bonds (distance) C4'-P energy: -23.172
bonds (distance) P-C4' energy: -25.096
flat angles C4'-P-C4' energy: -28.982
flat angles P-C4'-P energy: -21.385
tors. eta vs tors. theta energy: -43.427
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -421.520961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.520961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.795955 (E_RNA)
where:
Base-Base interactions energy: -305.835
where: short stacking energy: -111.149
Base-Backbone interact. energy: 1.722
local terms energy: -118.682659
where:
bonds (distance) C4'-P energy: -20.929
bonds (distance) P-C4' energy: -24.570
flat angles C4'-P-C4' energy: -25.988
flat angles P-C4'-P energy: -17.821
tors. eta vs tors. theta energy: -29.375
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -480.926394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.926394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.164970 (E_RNA)
where:
Base-Base interactions energy: -350.353
where: short stacking energy: -133.487
Base-Backbone interact. energy: -0.101
local terms energy: -131.071352
where:
bonds (distance) C4'-P energy: -22.463
bonds (distance) P-C4' energy: -25.694
flat angles C4'-P-C4' energy: -28.261
flat angles P-C4'-P energy: -14.566
tors. eta vs tors. theta energy: -40.087
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -557.267124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.267124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.486605 (E_RNA)
where:
Base-Base interactions energy: -394.956
where: short stacking energy: -156.283
Base-Backbone interact. energy: -0.046
local terms energy: -162.524508
where:
bonds (distance) C4'-P energy: -24.183
bonds (distance) P-C4' energy: -30.725
flat angles C4'-P-C4' energy: -32.218
flat angles P-C4'-P energy: -25.695
tors. eta vs tors. theta energy: -49.704
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -543.595481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.595481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.060869 (E_RNA)
where:
Base-Base interactions energy: -388.873
where: short stacking energy: -153.963
Base-Backbone interact. energy: -0.133
local terms energy: -155.055480
where:
bonds (distance) C4'-P energy: -25.900
bonds (distance) P-C4' energy: -24.118
flat angles C4'-P-C4' energy: -33.597
flat angles P-C4'-P energy: -23.107
tors. eta vs tors. theta energy: -48.334
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: 3, replica: 5
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -548.765211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.765211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.872278 (E_RNA)
where:
Base-Base interactions energy: -396.427
where: short stacking energy: -155.442
Base-Backbone interact. energy: -0.002
local terms energy: -153.308202
where:
bonds (distance) C4'-P energy: -26.526
bonds (distance) P-C4' energy: -26.584
flat angles C4'-P-C4' energy: -28.826
flat angles P-C4'-P energy: -20.950
tors. eta vs tors. theta energy: -50.423
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -522.688926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.688926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.138669 (E_RNA)
where:
Base-Base interactions energy: -371.761
where: short stacking energy: -140.932
Base-Backbone interact. energy: -0.100
local terms energy: -151.276980
where:
bonds (distance) C4'-P energy: -23.195
bonds (distance) P-C4' energy: -29.373
flat angles C4'-P-C4' energy: -32.517
flat angles P-C4'-P energy: -23.934
tors. eta vs tors. theta energy: -42.259
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: 10
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -535.353588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.353588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.576841 (E_RNA)
where:
Base-Base interactions energy: -378.248
where: short stacking energy: -147.610
Base-Backbone interact. energy: -0.006
local terms energy: -157.322009
where:
bonds (distance) C4'-P energy: -22.326
bonds (distance) P-C4' energy: -32.786
flat angles C4'-P-C4' energy: -33.357
flat angles P-C4'-P energy: -22.612
tors. eta vs tors. theta energy: -46.241
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: 1
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -518.558356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.558356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.854204 (E_RNA)
where:
Base-Base interactions energy: -361.526
where: short stacking energy: -132.839
Base-Backbone interact. energy: -0.482
local terms energy: -156.846395
where:
bonds (distance) C4'-P energy: -29.544
bonds (distance) P-C4' energy: -24.665
flat angles C4'-P-C4' energy: -31.856
flat angles P-C4'-P energy: -24.734
tors. eta vs tors. theta energy: -46.047
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: 8
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -512.429792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.429792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.792922 (E_RNA)
where:
Base-Base interactions energy: -357.017
where: short stacking energy: -128.275
Base-Backbone interact. energy: -0.202
local terms energy: -155.573823
where:
bonds (distance) C4'-P energy: -24.932
bonds (distance) P-C4' energy: -30.041
flat angles C4'-P-C4' energy: -32.011
flat angles P-C4'-P energy: -25.372
tors. eta vs tors. theta energy: -43.218
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: 2
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -510.900197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.900197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.486989 (E_RNA)
where:
Base-Base interactions energy: -363.761
where: short stacking energy: -142.014
Base-Backbone interact. energy: -0.043
local terms energy: -147.748046
where:
bonds (distance) C4'-P energy: -26.176
bonds (distance) P-C4' energy: -25.241
flat angles C4'-P-C4' energy: -33.916
flat angles P-C4'-P energy: -18.074
tors. eta vs tors. theta energy: -44.341
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -426.391424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.391424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.837621 (E_RNA)
where:
Base-Base interactions energy: -298.368
where: short stacking energy: -109.985
Base-Backbone interact. energy: 1.724
local terms energy: -132.193803
where:
bonds (distance) C4'-P energy: -22.682
bonds (distance) P-C4' energy: -28.137
flat angles C4'-P-C4' energy: -25.568
flat angles P-C4'-P energy: -22.105
tors. eta vs tors. theta energy: -33.702
Dist. restrs. and SS energy: 2.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -490.614084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.614084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.881728 (E_RNA)
where:
Base-Base interactions energy: -348.725
where: short stacking energy: -127.623
Base-Backbone interact. energy: -0.261
local terms energy: -142.983780
where:
bonds (distance) C4'-P energy: -27.402
bonds (distance) P-C4' energy: -28.069
flat angles C4'-P-C4' energy: -26.725
flat angles P-C4'-P energy: -20.147
tors. eta vs tors. theta energy: -40.640
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -557.135282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.135282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.295688 (E_RNA)
where:
Base-Base interactions energy: -400.273
where: short stacking energy: -153.724
Base-Backbone interact. energy: -0.000
local terms energy: -157.055070
where:
bonds (distance) C4'-P energy: -24.505
bonds (distance) P-C4' energy: -24.565
flat angles C4'-P-C4' energy: -33.368
flat angles P-C4'-P energy: -27.557
tors. eta vs tors. theta energy: -47.060
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -544.333940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.333940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.671922 (E_RNA)
where:
Base-Base interactions energy: -379.524
where: short stacking energy: -145.542
Base-Backbone interact. energy: -0.002
local terms energy: -165.438499
where:
bonds (distance) C4'-P energy: -30.946
bonds (distance) P-C4' energy: -29.179
flat angles C4'-P-C4' energy: -34.615
flat angles P-C4'-P energy: -22.253
tors. eta vs tors. theta energy: -48.445
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -542.661694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.661694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.720955 (E_RNA)
where:
Base-Base interactions energy: -386.148
where: short stacking energy: -152.878
Base-Backbone interact. energy: -0.089
local terms energy: -158.084149
where:
bonds (distance) C4'-P energy: -32.147
bonds (distance) P-C4' energy: -26.395
flat angles C4'-P-C4' energy: -31.778
flat angles P-C4'-P energy: -23.134
tors. eta vs tors. theta energy: -44.631
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -513.204568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.204568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.366642 (E_RNA)
where:
Base-Base interactions energy: -362.173
where: short stacking energy: -136.175
Base-Backbone interact. energy: -0.480
local terms energy: -150.713241
where:
bonds (distance) C4'-P energy: -26.994
bonds (distance) P-C4' energy: -30.830
flat angles C4'-P-C4' energy: -28.087
flat angles P-C4'-P energy: -20.278
tors. eta vs tors. theta energy: -44.525
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: 5, replica: 10
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -528.009845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.009845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.076138 (E_RNA)
where:
Base-Base interactions energy: -375.793
where: short stacking energy: -145.893
Base-Backbone interact. energy: -0.001
local terms energy: -152.282152
where:
bonds (distance) C4'-P energy: -26.280
bonds (distance) P-C4' energy: -28.891
flat angles C4'-P-C4' energy: -29.457
flat angles P-C4'-P energy: -21.720
tors. eta vs tors. theta energy: -45.933
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: 6, replica: 1
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -512.690135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.690135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.840708 (E_RNA)
where:
Base-Base interactions energy: -363.776
where: short stacking energy: -132.976
Base-Backbone interact. energy: -0.331
local terms energy: -148.734009
where:
bonds (distance) C4'-P energy: -33.421
bonds (distance) P-C4' energy: -20.275
flat angles C4'-P-C4' energy: -30.067
flat angles P-C4'-P energy: -19.232
tors. eta vs tors. theta energy: -45.739
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: 2
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -514.620590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.620590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.926654 (E_RNA)
where:
Base-Base interactions energy: -366.726
where: short stacking energy: -135.544
Base-Backbone interact. energy: -0.284
local terms energy: -148.808380
where:
bonds (distance) C4'-P energy: -24.335
bonds (distance) P-C4' energy: -25.751
flat angles C4'-P-C4' energy: -32.336
flat angles P-C4'-P energy: -24.440
tors. eta vs tors. theta energy: -41.948
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -506.821691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.821691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.110849 (E_RNA)
where:
Base-Base interactions energy: -363.936
where: short stacking energy: -140.674
Base-Backbone interact. energy: -0.003
local terms energy: -143.319515
where:
bonds (distance) C4'-P energy: -27.236
bonds (distance) P-C4' energy: -19.364
flat angles C4'-P-C4' energy: -29.345
flat angles P-C4'-P energy: -20.505
tors. eta vs tors. theta energy: -46.869
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -486.596147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.596147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.820939 (E_RNA)
where:
Base-Base interactions energy: -353.230
where: short stacking energy: -128.039
Base-Backbone interact. energy: -0.085
local terms energy: -133.531706
where:
bonds (distance) C4'-P energy: -19.196
bonds (distance) P-C4' energy: -22.616
flat angles C4'-P-C4' energy: -28.729
flat angles P-C4'-P energy: -19.871
tors. eta vs tors. theta energy: -43.118
Dist. restrs. and SS energy: 0.225 (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: 6
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -425.220647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.220647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.329767 (E_RNA)
where:
Base-Base interactions energy: -314.607
where: short stacking energy: -108.721
Base-Backbone interact. energy: -0.246
local terms energy: -111.902767
where:
bonds (distance) C4'-P energy: -26.206
bonds (distance) P-C4' energy: -15.480
flat angles C4'-P-C4' energy: -20.353
flat angles P-C4'-P energy: -16.363
tors. eta vs tors. theta energy: -33.501
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -560.520102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.520102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.546895 (E_RNA)
where:
Base-Base interactions energy: -393.173
where: short stacking energy: -156.048
Base-Backbone interact. energy: -0.046
local terms energy: -167.327349
where:
bonds (distance) C4'-P energy: -28.838
bonds (distance) P-C4' energy: -30.129
flat angles C4'-P-C4' energy: -32.626
flat angles P-C4'-P energy: -27.138
tors. eta vs tors. theta energy: -48.596
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -542.949742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.949742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.146234 (E_RNA)
where:
Base-Base interactions energy: -394.634
where: short stacking energy: -152.370
Base-Backbone interact. energy: -0.000
local terms energy: -148.868532
where:
bonds (distance) C4'-P energy: -25.538
bonds (distance) P-C4' energy: -22.146
flat angles C4'-P-C4' energy: -29.400
flat angles P-C4'-P energy: -23.285
tors. eta vs tors. theta energy: -48.499
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -540.147434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.147434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.292952 (E_RNA)
where:
Base-Base interactions energy: -389.793
where: short stacking energy: -153.229
Base-Backbone interact. energy: -0.001
local terms energy: -150.617500
where:
bonds (distance) C4'-P energy: -17.958
bonds (distance) P-C4' energy: -29.343
flat angles C4'-P-C4' energy: -30.995
flat angles P-C4'-P energy: -25.796
tors. eta vs tors. theta energy: -46.527
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -529.446595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.446595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.658456 (E_RNA)
where:
Base-Base interactions energy: -379.294
where: short stacking energy: -146.672
Base-Backbone interact. energy: -0.242
local terms energy: -150.122568
where:
bonds (distance) C4'-P energy: -25.556
bonds (distance) P-C4' energy: -26.098
flat angles C4'-P-C4' energy: -27.126
flat angles P-C4'-P energy: -24.209
tors. eta vs tors. theta energy: -47.133
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: 207
Temperature: 1.100000
Total energy: -521.213498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.213498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.610506 (E_RNA)
where:
Base-Base interactions energy: -381.659
where: short stacking energy: -149.058
Base-Backbone interact. energy: -0.477
local terms energy: -139.474714
where:
bonds (distance) C4'-P energy: -17.002
bonds (distance) P-C4' energy: -17.129
flat angles C4'-P-C4' energy: -31.502
flat angles P-C4'-P energy: -22.940
tors. eta vs tors. theta energy: -50.901
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: 6, replica: 2
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -518.144000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.144000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.231082 (E_RNA)
where:
Base-Base interactions energy: -369.307
where: short stacking energy: -146.991
Base-Backbone interact. energy: -0.595
local terms energy: -148.328744
where:
bonds (distance) C4'-P energy: -22.920
bonds (distance) P-C4' energy: -26.700
flat angles C4'-P-C4' energy: -29.648
flat angles P-C4'-P energy: -25.354
tors. eta vs tors. theta energy: -43.706
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: 7, replica: 1
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -513.631131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.631131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.303223 (E_RNA)
where:
Base-Base interactions energy: -368.740
where: short stacking energy: -142.569
Base-Backbone interact. energy: -0.005
local terms energy: -145.557784
where:
bonds (distance) C4'-P energy: -20.441
bonds (distance) P-C4' energy: -25.181
flat angles C4'-P-C4' energy: -30.038
flat angles P-C4'-P energy: -23.719
tors. eta vs tors. theta energy: -46.180
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: 8, replica: 8
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -509.378179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.378179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.054791 (E_RNA)
where:
Base-Base interactions energy: -363.146
where: short stacking energy: -142.336
Base-Backbone interact. energy: -0.685
local terms energy: -146.223953
where:
bonds (distance) C4'-P energy: -26.417
bonds (distance) P-C4' energy: -30.970
flat angles C4'-P-C4' energy: -21.428
flat angles P-C4'-P energy: -20.029
tors. eta vs tors. theta energy: -47.380
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: 9, replica: 3
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -490.985390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.985390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.499850 (E_RNA)
where:
Base-Base interactions energy: -356.067
where: short stacking energy: -129.376
Base-Backbone interact. energy: -0.540
local terms energy: -134.944986
where:
bonds (distance) C4'-P energy: -17.898
bonds (distance) P-C4' energy: -28.383
flat angles C4'-P-C4' energy: -26.114
flat angles P-C4'-P energy: -17.267
tors. eta vs tors. theta energy: -45.284
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -427.699982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.699982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.185363 (E_RNA)
where:
Base-Base interactions energy: -309.845
where: short stacking energy: -113.672
Base-Backbone interact. energy: -0.021
local terms energy: -118.319135
where:
bonds (distance) C4'-P energy: -21.159
bonds (distance) P-C4' energy: -25.723
flat angles C4'-P-C4' energy: -20.678
flat angles P-C4'-P energy: -18.247
tors. eta vs tors. theta energy: -32.512
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: 1, replica: 4
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -548.987614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.987614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.021458 (E_RNA)
where:
Base-Base interactions energy: -395.353
where: short stacking energy: -154.939
Base-Backbone interact. energy: -0.001
local terms energy: -153.667178
where:
bonds (distance) C4'-P energy: -27.873
bonds (distance) P-C4' energy: -25.200
flat angles C4'-P-C4' energy: -35.323
flat angles P-C4'-P energy: -17.734
tors. eta vs tors. theta energy: -47.537
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -554.344066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.344066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.010886 (E_RNA)
where:
Base-Base interactions energy: -398.594
where: short stacking energy: -155.604
Base-Backbone interact. energy: -0.290
local terms energy: -156.793729
where:
bonds (distance) C4'-P energy: -27.112
bonds (distance) P-C4' energy: -23.701
flat angles C4'-P-C4' energy: -31.624
flat angles P-C4'-P energy: -26.535
tors. eta vs tors. theta energy: -47.821
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -543.793566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.793566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.154889 (E_RNA)
where:
Base-Base interactions energy: -391.745
where: short stacking energy: -151.920
Base-Backbone interact. energy: -0.002
local terms energy: -152.408163
where:
bonds (distance) C4'-P energy: -31.069
bonds (distance) P-C4' energy: -22.559
flat angles C4'-P-C4' energy: -30.955
flat angles P-C4'-P energy: -19.279
tors. eta vs tors. theta energy: -48.546
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: 5
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -529.117601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.117601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.593635 (E_RNA)
where:
Base-Base interactions energy: -375.243
where: short stacking energy: -141.537
Base-Backbone interact. energy: 0.036
local terms energy: -155.618240
where:
bonds (distance) C4'-P energy: -26.658
bonds (distance) P-C4' energy: -30.803
flat angles C4'-P-C4' energy: -32.708
flat angles P-C4'-P energy: -19.627
tors. eta vs tors. theta energy: -45.821
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -536.704756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.704756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.874756 (E_RNA)
where:
Base-Base interactions energy: -392.083
where: short stacking energy: -149.420
Base-Backbone interact. energy: -0.618
local terms energy: -144.174182
where:
bonds (distance) C4'-P energy: -25.195
bonds (distance) P-C4' energy: -20.325
flat angles C4'-P-C4' energy: -29.153
flat angles P-C4'-P energy: -23.507
tors. eta vs tors. theta energy: -45.994
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: 2
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -509.010776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.010776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.896982 (E_RNA)
where:
Base-Base interactions energy: -359.152
where: short stacking energy: -142.434
Base-Backbone interact. energy: -0.095
local terms energy: -150.649700
where:
bonds (distance) C4'-P energy: -25.113
bonds (distance) P-C4' energy: -26.069
flat angles C4'-P-C4' energy: -32.646
flat angles P-C4'-P energy: -22.482
tors. eta vs tors. theta energy: -44.338
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -489.158163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.158163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.790366 (E_RNA)
where:
Base-Base interactions energy: -368.146
where: short stacking energy: -134.677
Base-Backbone interact. energy: -0.663
local terms energy: -120.981271
where:
bonds (distance) C4'-P energy: -16.091
bonds (distance) P-C4' energy: -21.578
flat angles C4'-P-C4' energy: -25.705
flat angles P-C4'-P energy: -19.234
tors. eta vs tors. theta energy: -38.373
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: 208
Temperature: 1.250000
Total energy: -493.624297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.624297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.239089 (E_RNA)
where:
Base-Base interactions energy: -357.441
where: short stacking energy: -134.375
Base-Backbone interact. energy: -0.064
local terms energy: -137.044881
where:
bonds (distance) C4'-P energy: -15.815
bonds (distance) P-C4' energy: -31.023
flat angles C4'-P-C4' energy: -32.644
flat angles P-C4'-P energy: -17.336
tors. eta vs tors. theta energy: -40.227
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -473.371470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.371470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.967062 (E_RNA)
where:
Base-Base interactions energy: -334.277
where: short stacking energy: -118.973
Base-Backbone interact. energy: -0.110
local terms energy: -139.579392
where:
bonds (distance) C4'-P energy: -28.222
bonds (distance) P-C4' energy: -30.627
flat angles C4'-P-C4' energy: -24.821
flat angles P-C4'-P energy: -16.453
tors. eta vs tors. theta energy: -39.457
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: 10, replica: 6
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -450.105428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.105428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.859924 (E_RNA)
where:
Base-Base interactions energy: -317.116
where: short stacking energy: -130.464
Base-Backbone interact. energy: -0.295
local terms energy: -135.448756
where:
bonds (distance) C4'-P energy: -24.144
bonds (distance) P-C4' energy: -26.050
flat angles C4'-P-C4' energy: -30.834
flat angles P-C4'-P energy: -16.446
tors. eta vs tors. theta energy: -37.974
Dist. restrs. and SS energy: 2.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -557.530836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.530836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.844521 (E_RNA)
where:
Base-Base interactions energy: -395.561
where: short stacking energy: -158.604
Base-Backbone interact. energy: -0.003
local terms energy: -162.279698
where:
bonds (distance) C4'-P energy: -29.707
bonds (distance) P-C4' energy: -31.485
flat angles C4'-P-C4' energy: -30.711
flat angles P-C4'-P energy: -19.724
tors. eta vs tors. theta energy: -50.653
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: 10
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -554.525715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.525715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.689413 (E_RNA)
where:
Base-Base interactions energy: -394.757
where: short stacking energy: -151.852
Base-Backbone interact. energy: -0.247
local terms energy: -160.985368
where:
bonds (distance) C4'-P energy: -22.408
bonds (distance) P-C4' energy: -31.552
flat angles C4'-P-C4' energy: -31.275
flat angles P-C4'-P energy: -27.553
tors. eta vs tors. theta energy: -48.198
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -546.579503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.579503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.751113 (E_RNA)
where:
Base-Base interactions energy: -392.451
where: short stacking energy: -152.766
Base-Backbone interact. energy: -0.000
local terms energy: -154.719029
where:
bonds (distance) C4'-P energy: -27.250
bonds (distance) P-C4' energy: -26.064
flat angles C4'-P-C4' energy: -30.311
flat angles P-C4'-P energy: -20.745
tors. eta vs tors. theta energy: -50.349
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -524.887268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.887268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.228343 (E_RNA)
where:
Base-Base interactions energy: -383.744
where: short stacking energy: -152.178
Base-Backbone interact. energy: -0.000
local terms energy: -141.574803
where:
bonds (distance) C4'-P energy: -21.186
bonds (distance) P-C4' energy: -20.958
flat angles C4'-P-C4' energy: -30.276
flat angles P-C4'-P energy: -22.885
tors. eta vs tors. theta energy: -46.271
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -524.761867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.761867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.203841 (E_RNA)
where:
Base-Base interactions energy: -371.698
where: short stacking energy: -147.226
Base-Backbone interact. energy: -0.693
local terms energy: -152.811912
where:
bonds (distance) C4'-P energy: -19.544
bonds (distance) P-C4' energy: -29.161
flat angles C4'-P-C4' energy: -33.387
flat angles P-C4'-P energy: -21.041
tors. eta vs tors. theta energy: -49.678
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: 2
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -515.111816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.111816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.280816 (E_RNA)
where:
Base-Base interactions energy: -367.316
where: short stacking energy: -136.612
Base-Backbone interact. energy: -0.017
local terms energy: -147.947628
where:
bonds (distance) C4'-P energy: -25.377
bonds (distance) P-C4' energy: -22.488
flat angles C4'-P-C4' energy: -28.375
flat angles P-C4'-P energy: -27.112
tors. eta vs tors. theta energy: -44.596
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: 7, replica: 8
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -511.622048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.622048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.787920 (E_RNA)
where:
Base-Base interactions energy: -375.577
where: short stacking energy: -146.490
Base-Backbone interact. energy: -0.017
local terms energy: -136.193516
where:
bonds (distance) C4'-P energy: -20.972
bonds (distance) P-C4' energy: -22.646
flat angles C4'-P-C4' energy: -30.107
flat angles P-C4'-P energy: -16.704
tors. eta vs tors. theta energy: -45.765
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: 8, replica: 3
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -488.821769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.821769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.054057 (E_RNA)
where:
Base-Base interactions energy: -358.519
where: short stacking energy: -135.388
Base-Backbone interact. energy: -0.007
local terms energy: -130.527852
where:
bonds (distance) C4'-P energy: -23.038
bonds (distance) P-C4' energy: -17.367
flat angles C4'-P-C4' energy: -29.064
flat angles P-C4'-P energy: -16.520
tors. eta vs tors. theta energy: -44.539
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: 9, replica: 1
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -498.554004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.554004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.733574 (E_RNA)
where:
Base-Base interactions energy: -359.843
where: short stacking energy: -130.705
Base-Backbone interact. energy: -0.009
local terms energy: -140.003786
where:
bonds (distance) C4'-P energy: -25.660
bonds (distance) P-C4' energy: -16.264
flat angles C4'-P-C4' energy: -29.104
flat angles P-C4'-P energy: -22.925
tors. eta vs tors. theta energy: -46.051
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -453.036081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.036081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.932734 (E_RNA)
where:
Base-Base interactions energy: -334.187
where: short stacking energy: -123.854
Base-Backbone interact. energy: 0.222
local terms energy: -119.968115
where:
bonds (distance) C4'-P energy: -18.730
bonds (distance) P-C4' energy: -15.790
flat angles C4'-P-C4' energy: -25.130
flat angles P-C4'-P energy: -23.221
tors. eta vs tors. theta energy: -37.097
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -547.886395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.886395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.380595 (E_RNA)
where:
Base-Base interactions energy: -395.533
where: short stacking energy: -149.451
Base-Backbone interact. energy: -0.580
local terms energy: -152.267692
where:
bonds (distance) C4'-P energy: -23.354
bonds (distance) P-C4' energy: -33.970
flat angles C4'-P-C4' energy: -27.953
flat angles P-C4'-P energy: -19.772
tors. eta vs tors. theta energy: -47.219
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: 4
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -552.060655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.060655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.275803 (E_RNA)
where:
Base-Base interactions energy: -393.570
where: short stacking energy: -156.906
Base-Backbone interact. energy: -0.001
local terms energy: -158.704404
where:
bonds (distance) C4'-P energy: -27.967
bonds (distance) P-C4' energy: -28.338
flat angles C4'-P-C4' energy: -31.822
flat angles P-C4'-P energy: -22.905
tors. eta vs tors. theta energy: -47.673
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: 9
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -535.559206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.559206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.216585 (E_RNA)
where:
Base-Base interactions energy: -387.218
where: short stacking energy: -150.104
Base-Backbone interact. energy: -0.044
local terms energy: -148.954542
where:
bonds (distance) C4'-P energy: -29.206
bonds (distance) P-C4' energy: -26.567
flat angles C4'-P-C4' energy: -31.038
flat angles P-C4'-P energy: -15.767
tors. eta vs tors. theta energy: -46.376
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -524.177485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.177485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.635481 (E_RNA)
where:
Base-Base interactions energy: -378.925
where: short stacking energy: -138.953
Base-Backbone interact. energy: -0.051
local terms energy: -146.143711
where:
bonds (distance) C4'-P energy: -25.291
bonds (distance) P-C4' energy: -25.200
flat angles C4'-P-C4' energy: -30.198
flat angles P-C4'-P energy: -21.000
tors. eta vs tors. theta energy: -44.455
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -519.117600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.117600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.651474 (E_RNA)
where:
Base-Base interactions energy: -369.090
where: short stacking energy: -142.498
Base-Backbone interact. energy: -0.030
local terms energy: -150.531594
where:
bonds (distance) C4'-P energy: -22.938
bonds (distance) P-C4' energy: -25.385
flat angles C4'-P-C4' energy: -30.590
flat angles P-C4'-P energy: -24.231
tors. eta vs tors. theta energy: -47.387
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -505.661060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.661060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.092308 (E_RNA)
where:
Base-Base interactions energy: -358.231
where: short stacking energy: -133.487
Base-Backbone interact. energy: -0.062
local terms energy: -149.388161
where:
bonds (distance) C4'-P energy: -26.001
bonds (distance) P-C4' energy: -24.462
flat angles C4'-P-C4' energy: -30.442
flat angles P-C4'-P energy: -25.681
tors. eta vs tors. theta energy: -42.803
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -496.552015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.552015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.261037 (E_RNA)
where:
Base-Base interactions energy: -358.143
where: short stacking energy: -136.837
Base-Backbone interact. energy: -0.139
local terms energy: -139.831663
where:
bonds (distance) C4'-P energy: -22.470
bonds (distance) P-C4' energy: -25.471
flat angles C4'-P-C4' energy: -27.366
flat angles P-C4'-P energy: -24.497
tors. eta vs tors. theta energy: -40.028
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -497.270826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.270826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.544474 (E_RNA)
where:
Base-Base interactions energy: -355.871
where: short stacking energy: -131.686
Base-Backbone interact. energy: -0.018
local terms energy: -142.152516
where:
bonds (distance) C4'-P energy: -23.585
bonds (distance) P-C4' energy: -20.019
flat angles C4'-P-C4' energy: -31.333
flat angles P-C4'-P energy: -23.937
tors. eta vs tors. theta energy: -43.279
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -484.435317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.435317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.795481 (E_RNA)
where:
Base-Base interactions energy: -350.674
where: short stacking energy: -134.496
Base-Backbone interact. energy: -0.091
local terms energy: -135.876970
where:
bonds (distance) C4'-P energy: -24.208
bonds (distance) P-C4' energy: -23.173
flat angles C4'-P-C4' energy: -34.672
flat angles P-C4'-P energy: -11.053
tors. eta vs tors. theta energy: -42.771
Dist. restrs. and SS energy: 1.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -441.594487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.594487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.651801 (E_RNA)
where:
Base-Base interactions energy: -324.638
where: short stacking energy: -118.056
Base-Backbone interact. energy: -0.271
local terms energy: -117.742298
where:
bonds (distance) C4'-P energy: -18.995
bonds (distance) P-C4' energy: -17.132
flat angles C4'-P-C4' energy: -25.675
flat angles P-C4'-P energy: -22.717
tors. eta vs tors. theta energy: -33.224
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: 1, replica: 10
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -546.748481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.748481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.967126 (E_RNA)
where:
Base-Base interactions energy: -384.397
where: short stacking energy: -151.197
Base-Backbone interact. energy: -0.007
local terms energy: -162.563864
where:
bonds (distance) C4'-P energy: -27.855
bonds (distance) P-C4' energy: -26.420
flat angles C4'-P-C4' energy: -34.556
flat angles P-C4'-P energy: -25.751
tors. eta vs tors. theta energy: -47.982
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -543.618613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.618613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.909826 (E_RNA)
where:
Base-Base interactions energy: -389.736
where: short stacking energy: -150.263
Base-Backbone interact. energy: -0.014
local terms energy: -154.159455
where:
bonds (distance) C4'-P energy: -24.725
bonds (distance) P-C4' energy: -27.193
flat angles C4'-P-C4' energy: -33.327
flat angles P-C4'-P energy: -22.848
tors. eta vs tors. theta energy: -46.067
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: 3, replica: 4
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -543.062477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.062477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.149776 (E_RNA)
where:
Base-Base interactions energy: -383.794
where: short stacking energy: -150.361
Base-Backbone interact. energy: -0.729
local terms energy: -158.626575
where:
bonds (distance) C4'-P energy: -27.095
bonds (distance) P-C4' energy: -33.013
flat angles C4'-P-C4' energy: -29.864
flat angles P-C4'-P energy: -23.476
tors. eta vs tors. theta energy: -45.178
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: 211
Temperature: 1.050000
Total energy: -544.185126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.185126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.236400 (E_RNA)
where:
Base-Base interactions energy: -391.946
where: short stacking energy: -153.416
Base-Backbone interact. energy: -0.009
local terms energy: -152.335066
where:
bonds (distance) C4'-P energy: -20.451
bonds (distance) P-C4' energy: -31.265
flat angles C4'-P-C4' energy: -30.864
flat angles P-C4'-P energy: -21.797
tors. eta vs tors. theta energy: -47.959
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -517.415475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.415475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.511352 (E_RNA)
where:
Base-Base interactions energy: -379.470
where: short stacking energy: -149.605
Base-Backbone interact. energy: -0.003
local terms energy: -139.918886
where:
bonds (distance) C4'-P energy: -27.547
bonds (distance) P-C4' energy: -24.029
flat angles C4'-P-C4' energy: -29.552
flat angles P-C4'-P energy: -14.312
tors. eta vs tors. theta energy: -44.479
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -515.574683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.574683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.892809 (E_RNA)
where:
Base-Base interactions energy: -372.153
where: short stacking energy: -141.828
Base-Backbone interact. energy: -0.292
local terms energy: -143.447046
where:
bonds (distance) C4'-P energy: -21.892
bonds (distance) P-C4' energy: -26.173
flat angles C4'-P-C4' energy: -27.120
flat angles P-C4'-P energy: -21.695
tors. eta vs tors. theta energy: -46.568
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: 2
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -490.024447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.024447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.989804 (E_RNA)
where:
Base-Base interactions energy: -350.352
where: short stacking energy: -127.422
Base-Backbone interact. energy: -0.215
local terms energy: -140.422367
where:
bonds (distance) C4'-P energy: -27.495
bonds (distance) P-C4' energy: -20.614
flat angles C4'-P-C4' energy: -27.298
flat angles P-C4'-P energy: -22.745
tors. eta vs tors. theta energy: -42.270
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: 8, replica: 8
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -501.969426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.969426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.929625 (E_RNA)
where:
Base-Base interactions energy: -363.691
where: short stacking energy: -139.098
Base-Backbone interact. energy: -0.075
local terms energy: -140.106736
where:
bonds (distance) C4'-P energy: -23.196
bonds (distance) P-C4' energy: -22.935
flat angles C4'-P-C4' energy: -30.109
flat angles P-C4'-P energy: -17.338
tors. eta vs tors. theta energy: -46.530
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -493.022498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.022498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.159183 (E_RNA)
where:
Base-Base interactions energy: -362.042
where: short stacking energy: -137.703
Base-Backbone interact. energy: -0.562
local terms energy: -130.819965
where:
bonds (distance) C4'-P energy: -21.305
bonds (distance) P-C4' energy: -18.871
flat angles C4'-P-C4' energy: -27.217
flat angles P-C4'-P energy: -22.596
tors. eta vs tors. theta energy: -40.830
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -453.611653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.611653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.183915 (E_RNA)
where:
Base-Base interactions energy: -322.652
where: short stacking energy: -112.783
Base-Backbone interact. energy: 0.015
local terms energy: -132.546980
where:
bonds (distance) C4'-P energy: -27.724
bonds (distance) P-C4' energy: -23.598
flat angles C4'-P-C4' energy: -26.428
flat angles P-C4'-P energy: -18.000
tors. eta vs tors. theta energy: -36.796
Dist. restrs. and SS energy: 1.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -554.784088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.784088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.214365 (E_RNA)
where:
Base-Base interactions energy: -396.300
where: short stacking energy: -156.723
Base-Backbone interact. energy: -0.075
local terms energy: -158.839650
where:
bonds (distance) C4'-P energy: -26.158
bonds (distance) P-C4' energy: -26.809
flat angles C4'-P-C4' energy: -32.667
flat angles P-C4'-P energy: -24.353
tors. eta vs tors. theta energy: -48.853
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: 10
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -546.970218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.970218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.444595 (E_RNA)
where:
Base-Base interactions energy: -390.805
where: short stacking energy: -150.490
Base-Backbone interact. energy: -0.006
local terms energy: -156.633155
where:
bonds (distance) C4'-P energy: -27.121
bonds (distance) P-C4' energy: -27.566
flat angles C4'-P-C4' energy: -32.965
flat angles P-C4'-P energy: -22.832
tors. eta vs tors. theta energy: -46.149
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -539.398883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.398883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.599263 (E_RNA)
where:
Base-Base interactions energy: -382.982
where: short stacking energy: -152.070
Base-Backbone interact. energy: -0.482
local terms energy: -156.625636
where:
bonds (distance) C4'-P energy: -26.922
bonds (distance) P-C4' energy: -31.391
flat angles C4'-P-C4' energy: -31.781
flat angles P-C4'-P energy: -20.001
tors. eta vs tors. theta energy: -46.531
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -549.466461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.466461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.693466 (E_RNA)
where:
Base-Base interactions energy: -387.105
where: short stacking energy: -153.140
Base-Backbone interact. energy: -0.006
local terms energy: -162.616427
where:
bonds (distance) C4'-P energy: -24.294
bonds (distance) P-C4' energy: -29.870
flat angles C4'-P-C4' energy: -31.984
flat angles P-C4'-P energy: -25.760
tors. eta vs tors. theta energy: -50.708
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -510.544124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.544124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.888733 (E_RNA)
where:
Base-Base interactions energy: -367.556
where: short stacking energy: -135.696
Base-Backbone interact. energy: -0.210
local terms energy: -143.122682
where:
bonds (distance) C4'-P energy: -23.639
bonds (distance) P-C4' energy: -26.646
flat angles C4'-P-C4' energy: -26.728
flat angles P-C4'-P energy: -22.454
tors. eta vs tors. theta energy: -43.654
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: 7
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -510.302233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.302233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.389416 (E_RNA)
where:
Base-Base interactions energy: -372.640
where: short stacking energy: -146.148
Base-Backbone interact. energy: -0.010
local terms energy: -139.083817
where:
bonds (distance) C4'-P energy: -25.316
bonds (distance) P-C4' energy: -23.225
flat angles C4'-P-C4' energy: -26.939
flat angles P-C4'-P energy: -21.128
tors. eta vs tors. theta energy: -42.477
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -511.033402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.033402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.275429 (E_RNA)
where:
Base-Base interactions energy: -366.738
where: short stacking energy: -141.439
Base-Backbone interact. energy: -0.004
local terms energy: -144.809491
where:
bonds (distance) C4'-P energy: -25.195
bonds (distance) P-C4' energy: -21.626
flat angles C4'-P-C4' energy: -30.181
flat angles P-C4'-P energy: -22.163
tors. eta vs tors. theta energy: -45.644
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -501.792122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.792122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.332731 (E_RNA)
where:
Base-Base interactions energy: -357.555
where: short stacking energy: -135.324
Base-Backbone interact. energy: -0.005
local terms energy: -144.772479
where:
bonds (distance) C4'-P energy: -18.128
bonds (distance) P-C4' energy: -31.533
flat angles C4'-P-C4' energy: -31.187
flat angles P-C4'-P energy: -18.647
tors. eta vs tors. theta energy: -45.277
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: 9, replica: 1
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -492.817936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.817936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.030796 (E_RNA)
where:
Base-Base interactions energy: -351.727
where: short stacking energy: -133.622
Base-Backbone interact. energy: -0.006
local terms energy: -141.379172
where:
bonds (distance) C4'-P energy: -23.953
bonds (distance) P-C4' energy: -25.416
flat angles C4'-P-C4' energy: -27.737
flat angles P-C4'-P energy: -19.520
tors. eta vs tors. theta energy: -44.754
Dist. restrs. and SS energy: 0.213 (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: 6
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -424.501527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.501527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.035284 (E_RNA)
where:
Base-Base interactions energy: -315.462
where: short stacking energy: -114.224
Base-Backbone interact. energy: -0.167
local terms energy: -110.406191
where:
bonds (distance) C4'-P energy: -7.306
bonds (distance) P-C4' energy: -31.814
flat angles C4'-P-C4' energy: -24.959
flat angles P-C4'-P energy: -13.657
tors. eta vs tors. theta energy: -32.671
Dist. restrs. and SS energy: 1.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -557.903751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.903751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.987686 (E_RNA)
where:
Base-Base interactions energy: -398.644
where: short stacking energy: -152.938
Base-Backbone interact. energy: -0.001
local terms energy: -159.342661
where:
bonds (distance) C4'-P energy: -25.201
bonds (distance) P-C4' energy: -24.791
flat angles C4'-P-C4' energy: -33.326
flat angles P-C4'-P energy: -28.185
tors. eta vs tors. theta energy: -47.840
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -543.433313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.433313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.558610 (E_RNA)
where:
Base-Base interactions energy: -387.154
where: short stacking energy: -151.191
Base-Backbone interact. energy: -0.043
local terms energy: -156.674768
where:
bonds (distance) C4'-P energy: -28.450
bonds (distance) P-C4' energy: -26.935
flat angles C4'-P-C4' energy: -28.331
flat angles P-C4'-P energy: -26.322
tors. eta vs tors. theta energy: -46.637
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -538.080984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.080984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.220684 (E_RNA)
where:
Base-Base interactions energy: -385.820
where: short stacking energy: -144.130
Base-Backbone interact. energy: -0.004
local terms energy: -152.395995
where:
bonds (distance) C4'-P energy: -27.734
bonds (distance) P-C4' energy: -29.662
flat angles C4'-P-C4' energy: -32.062
flat angles P-C4'-P energy: -20.584
tors. eta vs tors. theta energy: -42.355
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: 4, replica: 4
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -529.468657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.468657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.776209 (E_RNA)
where:
Base-Base interactions energy: -367.928
where: short stacking energy: -141.634
Base-Backbone interact. energy: -0.144
local terms energy: -161.816408
where:
bonds (distance) C4'-P energy: -23.589
bonds (distance) P-C4' energy: -32.112
flat angles C4'-P-C4' energy: -36.005
flat angles P-C4'-P energy: -23.433
tors. eta vs tors. theta energy: -46.676
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -522.540749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.540749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.670839 (E_RNA)
where:
Base-Base interactions energy: -379.936
where: short stacking energy: -147.212
Base-Backbone interact. energy: -0.178
local terms energy: -142.557167
where:
bonds (distance) C4'-P energy: -22.276
bonds (distance) P-C4' energy: -26.187
flat angles C4'-P-C4' energy: -31.212
flat angles P-C4'-P energy: -21.986
tors. eta vs tors. theta energy: -40.896
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: 6, replica: 7
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -517.779661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.779661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.412748 (E_RNA)
where:
Base-Base interactions energy: -369.296
where: short stacking energy: -146.558
Base-Backbone interact. energy: -0.286
local terms energy: -149.484392
where:
bonds (distance) C4'-P energy: -29.700
bonds (distance) P-C4' energy: -25.471
flat angles C4'-P-C4' energy: -27.564
flat angles P-C4'-P energy: -19.906
tors. eta vs tors. theta energy: -46.843
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -519.466281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.466281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.805695 (E_RNA)
where:
Base-Base interactions energy: -372.311
where: short stacking energy: -135.539
Base-Backbone interact. energy: -0.003
local terms energy: -147.491562
where:
bonds (distance) C4'-P energy: -25.294
bonds (distance) P-C4' energy: -30.655
flat angles C4'-P-C4' energy: -25.023
flat angles P-C4'-P energy: -23.563
tors. eta vs tors. theta energy: -42.956
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: 8, replica: 1
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -506.787787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.787787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.838086 (E_RNA)
where:
Base-Base interactions energy: -364.012
where: short stacking energy: -137.552
Base-Backbone interact. energy: -0.231
local terms energy: -143.492756
where:
bonds (distance) C4'-P energy: -23.058
bonds (distance) P-C4' energy: -22.072
flat angles C4'-P-C4' energy: -30.931
flat angles P-C4'-P energy: -24.818
tors. eta vs tors. theta energy: -42.614
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -480.700041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.700041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.082682 (E_RNA)
where:
Base-Base interactions energy: -344.619
where: short stacking energy: -130.743
Base-Backbone interact. energy: -0.001
local terms energy: -136.462226
where:
bonds (distance) C4'-P energy: -20.816
bonds (distance) P-C4' energy: -24.151
flat angles C4'-P-C4' energy: -29.348
flat angles P-C4'-P energy: -18.572
tors. eta vs tors. theta energy: -43.575
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: 10, replica: 6
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -441.720535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.720535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.195102 (E_RNA)
where:
Base-Base interactions energy: -322.757
where: short stacking energy: -122.787
Base-Backbone interact. energy: 3.353
local terms energy: -126.791941
where:
bonds (distance) C4'-P energy: -21.953
bonds (distance) P-C4' energy: -20.689
flat angles C4'-P-C4' energy: -31.552
flat angles P-C4'-P energy: -14.300
tors. eta vs tors. theta energy: -38.298
Dist. restrs. and SS energy: 4.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -557.277914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.277914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.623238 (E_RNA)
where:
Base-Base interactions energy: -400.970
where: short stacking energy: -158.860
Base-Backbone interact. energy: -0.356
local terms energy: -156.297892
where:
bonds (distance) C4'-P energy: -28.768
bonds (distance) P-C4' energy: -22.184
flat angles C4'-P-C4' energy: -33.923
flat angles P-C4'-P energy: -22.880
tors. eta vs tors. theta energy: -48.543
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -547.617617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.617617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.911327 (E_RNA)
where:
Base-Base interactions energy: -384.028
where: short stacking energy: -154.559
Base-Backbone interact. energy: -0.042
local terms energy: -163.840973
where:
bonds (distance) C4'-P energy: -32.606
bonds (distance) P-C4' energy: -24.836
flat angles C4'-P-C4' energy: -32.974
flat angles P-C4'-P energy: -24.407
tors. eta vs tors. theta energy: -49.018
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -541.057706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.057706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.385654 (E_RNA)
where:
Base-Base interactions energy: -380.150
where: short stacking energy: -150.998
Base-Backbone interact. energy: -0.029
local terms energy: -161.206212
where:
bonds (distance) C4'-P energy: -29.343
bonds (distance) P-C4' energy: -25.783
flat angles C4'-P-C4' energy: -31.711
flat angles P-C4'-P energy: -24.321
tors. eta vs tors. theta energy: -50.048
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: 4, replica: 4
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -535.932336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.932336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.323380 (E_RNA)
where:
Base-Base interactions energy: -385.684
where: short stacking energy: -151.231
Base-Backbone interact. energy: -0.180
local terms energy: -150.459395
where:
bonds (distance) C4'-P energy: -28.874
bonds (distance) P-C4' energy: -23.056
flat angles C4'-P-C4' energy: -31.061
flat angles P-C4'-P energy: -19.217
tors. eta vs tors. theta energy: -48.251
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: 5, replica: 7
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -517.992531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.992531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.368225 (E_RNA)
where:
Base-Base interactions energy: -369.435
where: short stacking energy: -140.621
Base-Backbone interact. energy: -0.745
local terms energy: -150.312633
where:
bonds (distance) C4'-P energy: -26.380
bonds (distance) P-C4' energy: -28.392
flat angles C4'-P-C4' energy: -29.294
flat angles P-C4'-P energy: -20.499
tors. eta vs tors. theta energy: -45.747
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.124 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -516.757129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.757129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.096970 (E_RNA)
where:
Base-Base interactions energy: -368.295
where: short stacking energy: -136.656
Base-Backbone interact. energy: -0.176
local terms energy: -148.625443
where:
bonds (distance) C4'-P energy: -20.944
bonds (distance) P-C4' energy: -30.098
flat angles C4'-P-C4' energy: -30.023
flat angles P-C4'-P energy: -27.011
tors. eta vs tors. theta energy: -40.549
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -513.879086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.879086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.447127 (E_RNA)
where:
Base-Base interactions energy: -353.574
where: short stacking energy: -134.022
Base-Backbone interact. energy: -0.002
local terms energy: -160.870544
where:
bonds (distance) C4'-P energy: -26.885
bonds (distance) P-C4' energy: -28.909
flat angles C4'-P-C4' energy: -32.955
flat angles P-C4'-P energy: -22.842
tors. eta vs tors. theta energy: -49.279
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: 8, replica: 8
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -502.955970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.955970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.359926 (E_RNA)
where:
Base-Base interactions energy: -360.499
where: short stacking energy: -135.512
Base-Backbone interact. energy: -0.683
local terms energy: -142.177851
where:
bonds (distance) C4'-P energy: -15.455
bonds (distance) P-C4' energy: -29.055
flat angles C4'-P-C4' energy: -31.999
flat angles P-C4'-P energy: -21.889
tors. eta vs tors. theta energy: -43.780
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: 9, replica: 2
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -483.442894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.442894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.004847 (E_RNA)
where:
Base-Base interactions energy: -350.252
where: short stacking energy: -134.587
Base-Backbone interact. energy: -0.042
local terms energy: -133.710394
where:
bonds (distance) C4'-P energy: -23.706
bonds (distance) P-C4' energy: -22.712
flat angles C4'-P-C4' energy: -26.000
flat angles P-C4'-P energy: -14.908
tors. eta vs tors. theta energy: -46.385
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: 6
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -481.483671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.483671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.144748 (E_RNA)
where:
Base-Base interactions energy: -346.124
where: short stacking energy: -127.931
Base-Backbone interact. energy: -0.008
local terms energy: -136.642512
where:
bonds (distance) C4'-P energy: -25.353
bonds (distance) P-C4' energy: -25.854
flat angles C4'-P-C4' energy: -27.490
flat angles P-C4'-P energy: -13.558
tors. eta vs tors. theta energy: -44.388
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -561.081529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.081529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.405408 (E_RNA)
where:
Base-Base interactions energy: -393.099
where: short stacking energy: -151.364
Base-Backbone interact. energy: -0.412
local terms energy: -167.893902
where:
bonds (distance) C4'-P energy: -30.369
bonds (distance) P-C4' energy: -30.794
flat angles C4'-P-C4' energy: -34.650
flat angles P-C4'-P energy: -23.330
tors. eta vs tors. theta energy: -48.751
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: 10
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -558.122262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.122262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.341653 (E_RNA)
where:
Base-Base interactions energy: -393.987
where: short stacking energy: -150.805
Base-Backbone interact. energy: -0.055
local terms energy: -164.299850
where:
bonds (distance) C4'-P energy: -29.354
bonds (distance) P-C4' energy: -26.533
flat angles C4'-P-C4' energy: -34.886
flat angles P-C4'-P energy: -25.469
tors. eta vs tors. theta energy: -48.057
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -526.156090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.156090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.448235 (E_RNA)
where:
Base-Base interactions energy: -366.910
where: short stacking energy: -134.672
Base-Backbone interact. energy: -0.027
local terms energy: -159.510553
where:
bonds (distance) C4'-P energy: -32.031
bonds (distance) P-C4' energy: -27.550
flat angles C4'-P-C4' energy: -33.444
flat angles P-C4'-P energy: -21.913
tors. eta vs tors. theta energy: -44.573
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: 7
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -533.954414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.954414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.059475 (E_RNA)
where:
Base-Base interactions energy: -390.072
where: short stacking energy: -152.172
Base-Backbone interact. energy: -0.001
local terms energy: -144.669862
where:
bonds (distance) C4'-P energy: -22.435
bonds (distance) P-C4' energy: -23.070
flat angles C4'-P-C4' energy: -32.368
flat angles P-C4'-P energy: -16.960
tors. eta vs tors. theta energy: -49.836
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -531.559964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.559964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.675095 (E_RNA)
where:
Base-Base interactions energy: -382.216
where: short stacking energy: -142.830
Base-Backbone interact. energy: -0.237
local terms energy: -149.222236
where:
bonds (distance) C4'-P energy: -26.880
bonds (distance) P-C4' energy: -26.944
flat angles C4'-P-C4' energy: -26.198
flat angles P-C4'-P energy: -22.210
tors. eta vs tors. theta energy: -46.991
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: 1
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -515.063780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.063780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.488185 (E_RNA)
where:
Base-Base interactions energy: -371.395
where: short stacking energy: -138.870
Base-Backbone interact. energy: -0.360
local terms energy: -144.531064
where:
bonds (distance) C4'-P energy: -25.097
bonds (distance) P-C4' energy: -20.360
flat angles C4'-P-C4' energy: -31.855
flat angles P-C4'-P energy: -22.464
tors. eta vs tors. theta energy: -44.756
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -500.232881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.232881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.389595 (E_RNA)
where:
Base-Base interactions energy: -360.492
where: short stacking energy: -134.326
Base-Backbone interact. energy: 1.234
local terms energy: -141.131626
where:
bonds (distance) C4'-P energy: -17.822
bonds (distance) P-C4' energy: -30.010
flat angles C4'-P-C4' energy: -27.715
flat angles P-C4'-P energy: -20.823
tors. eta vs tors. theta energy: -44.761
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: 8, replica: 8
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -494.948371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.948371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.496287 (E_RNA)
where:
Base-Base interactions energy: -367.334
where: short stacking energy: -136.572
Base-Backbone interact. energy: -0.533
local terms energy: -128.118059
where:
bonds (distance) C4'-P energy: -22.104
bonds (distance) P-C4' energy: -28.374
flat angles C4'-P-C4' energy: -21.422
flat angles P-C4'-P energy: -13.539
tors. eta vs tors. theta energy: -42.680
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -478.314593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.314593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.655937 (E_RNA)
where:
Base-Base interactions energy: -330.468
where: short stacking energy: -119.655
Base-Backbone interact. energy: 1.781
local terms energy: -149.968646
where:
bonds (distance) C4'-P energy: -25.462
bonds (distance) P-C4' energy: -27.240
flat angles C4'-P-C4' energy: -32.096
flat angles P-C4'-P energy: -21.822
tors. eta vs tors. theta energy: -43.349
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: 10, replica: 6
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -467.779652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.779652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.858962 (E_RNA)
where:
Base-Base interactions energy: -334.099
where: short stacking energy: -123.069
Base-Backbone interact. energy: -0.063
local terms energy: -136.874893
where:
bonds (distance) C4'-P energy: -22.185
bonds (distance) P-C4' energy: -22.230
flat angles C4'-P-C4' energy: -30.971
flat angles P-C4'-P energy: -18.380
tors. eta vs tors. theta energy: -43.109
Dist. restrs. and SS energy: 1.079 (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: 10
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -551.158124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.158124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.328431 (E_RNA)
where:
Base-Base interactions energy: -388.846
where: short stacking energy: -145.377
Base-Backbone interact. energy: -0.002
local terms energy: -162.480886
where:
bonds (distance) C4'-P energy: -27.149
bonds (distance) P-C4' energy: -30.825
flat angles C4'-P-C4' energy: -33.036
flat angles P-C4'-P energy: -26.080
tors. eta vs tors. theta energy: -45.391
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: 5
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -549.255242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.255242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.390337 (E_RNA)
where:
Base-Base interactions energy: -386.317
where: short stacking energy: -152.686
Base-Backbone interact. energy: -0.000
local terms energy: -163.073056
where:
bonds (distance) C4'-P energy: -30.094
bonds (distance) P-C4' energy: -25.781
flat angles C4'-P-C4' energy: -31.589
flat angles P-C4'-P energy: -25.280
tors. eta vs tors. theta energy: -50.329
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -525.148964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.148964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.238649 (E_RNA)
where:
Base-Base interactions energy: -381.719
where: short stacking energy: -139.822
Base-Backbone interact. energy: -0.004
local terms energy: -143.516047
where:
bonds (distance) C4'-P energy: -27.258
bonds (distance) P-C4' energy: -26.827
flat angles C4'-P-C4' energy: -28.344
flat angles P-C4'-P energy: -16.113
tors. eta vs tors. theta energy: -44.973
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -517.618348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.618348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.256274 (E_RNA)
where:
Base-Base interactions energy: -375.344
where: short stacking energy: -143.330
Base-Backbone interact. energy: -0.005
local terms energy: -143.747965
where:
bonds (distance) C4'-P energy: -26.360
bonds (distance) P-C4' energy: -26.036
flat angles C4'-P-C4' energy: -27.964
flat angles P-C4'-P energy: -16.858
tors. eta vs tors. theta energy: -46.529
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -524.660490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.660490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.942541 (E_RNA)
where:
Base-Base interactions energy: -370.954
where: short stacking energy: -137.559
Base-Backbone interact. energy: 2.576
local terms energy: -156.564535
where:
bonds (distance) C4'-P energy: -25.354
bonds (distance) P-C4' energy: -30.434
flat angles C4'-P-C4' energy: -29.717
flat angles P-C4'-P energy: -24.213
tors. eta vs tors. theta energy: -46.847
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: 6, replica: 4
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -507.387969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.387969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.906160 (E_RNA)
where:
Base-Base interactions energy: -357.816
where: short stacking energy: -136.440
Base-Backbone interact. energy: -0.145
local terms energy: -149.951235
where:
bonds (distance) C4'-P energy: -21.454
bonds (distance) P-C4' energy: -27.712
flat angles C4'-P-C4' energy: -30.264
flat angles P-C4'-P energy: -24.168
tors. eta vs tors. theta energy: -46.353
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -494.295624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.295624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.983685 (E_RNA)
where:
Base-Base interactions energy: -348.143
where: short stacking energy: -129.797
Base-Backbone interact. energy: -0.010
local terms energy: -146.830477
where:
bonds (distance) C4'-P energy: -19.154
bonds (distance) P-C4' energy: -28.256
flat angles C4'-P-C4' energy: -29.746
flat angles P-C4'-P energy: -25.177
tors. eta vs tors. theta energy: -44.497
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -495.247116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.247116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.610283 (E_RNA)
where:
Base-Base interactions energy: -356.642
where: short stacking energy: -131.183
Base-Backbone interact. energy: -0.075
local terms energy: -138.892931
where:
bonds (distance) C4'-P energy: -17.932
bonds (distance) P-C4' energy: -25.993
flat angles C4'-P-C4' energy: -27.330
flat angles P-C4'-P energy: -25.805
tors. eta vs tors. theta energy: -41.833
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: 9, replica: 2
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -483.802075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.802075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.943052 (E_RNA)
where:
Base-Base interactions energy: -349.249
where: short stacking energy: -127.316
Base-Backbone interact. energy: -0.165
local terms energy: -134.529079
where:
bonds (distance) C4'-P energy: -20.013
bonds (distance) P-C4' energy: -27.619
flat angles C4'-P-C4' energy: -31.002
flat angles P-C4'-P energy: -13.094
tors. eta vs tors. theta energy: -42.802
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: 10, replica: 6
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -448.740350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.740350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.998730 (E_RNA)
where:
Base-Base interactions energy: -317.354
where: short stacking energy: -123.398
Base-Backbone interact. energy: 0.525
local terms energy: -137.387361
where:
bonds (distance) C4'-P energy: -27.116
bonds (distance) P-C4' energy: -25.255
flat angles C4'-P-C4' energy: -27.845
flat angles P-C4'-P energy: -18.312
tors. eta vs tors. theta energy: -38.859
Dist. restrs. and SS energy: 4.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -556.634521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.634521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.770967 (E_RNA)
where:
Base-Base interactions energy: -390.396
where: short stacking energy: -149.471
Base-Backbone interact. energy: -0.002
local terms energy: -166.519081
where:
bonds (distance) C4'-P energy: -30.622
bonds (distance) P-C4' energy: -26.418
flat angles C4'-P-C4' energy: -35.593
flat angles P-C4'-P energy: -25.963
tors. eta vs tors. theta energy: -47.922
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -539.326252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.326252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.509134 (E_RNA)
where:
Base-Base interactions energy: -386.061
where: short stacking energy: -143.633
Base-Backbone interact. energy: -0.259
local terms energy: -153.188780
where:
bonds (distance) C4'-P energy: -27.555
bonds (distance) P-C4' energy: -31.611
flat angles C4'-P-C4' energy: -32.526
flat angles P-C4'-P energy: -18.545
tors. eta vs tors. theta energy: -42.952
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -549.457789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.457789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.599368 (E_RNA)
where:
Base-Base interactions energy: -390.010
where: short stacking energy: -146.605
Base-Backbone interact. energy: -0.108
local terms energy: -159.481024
where:
bonds (distance) C4'-P energy: -27.248
bonds (distance) P-C4' energy: -28.166
flat angles C4'-P-C4' energy: -34.887
flat angles P-C4'-P energy: -23.099
tors. eta vs tors. theta energy: -46.081
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: 1
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -532.991517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.991517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.074209 (E_RNA)
where:
Base-Base interactions energy: -381.547
where: short stacking energy: -151.986
Base-Backbone interact. energy: -0.052
local terms energy: -151.478459
where:
bonds (distance) C4'-P energy: -20.528
bonds (distance) P-C4' energy: -31.301
flat angles C4'-P-C4' energy: -29.684
flat angles P-C4'-P energy: -19.849
tors. eta vs tors. theta energy: -50.117
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -519.929331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.929331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.102071 (E_RNA)
where:
Base-Base interactions energy: -386.021
where: short stacking energy: -145.141
Base-Backbone interact. energy: -0.054
local terms energy: -134.206488
where:
bonds (distance) C4'-P energy: -19.203
bonds (distance) P-C4' energy: -18.203
flat angles C4'-P-C4' energy: -29.377
flat angles P-C4'-P energy: -24.910
tors. eta vs tors. theta energy: -42.514
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -508.069931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.069931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.385227 (E_RNA)
where:
Base-Base interactions energy: -373.335
where: short stacking energy: -138.512
Base-Backbone interact. energy: 0.989
local terms energy: -136.039623
where:
bonds (distance) C4'-P energy: -24.855
bonds (distance) P-C4' energy: -19.724
flat angles C4'-P-C4' energy: -27.027
flat angles P-C4'-P energy: -22.194
tors. eta vs tors. theta energy: -42.239
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: 7, replica: 4
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -518.001703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.001703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.295322 (E_RNA)
where:
Base-Base interactions energy: -375.094
where: short stacking energy: -141.619
Base-Backbone interact. energy: -0.379
local terms energy: -142.821838
where:
bonds (distance) C4'-P energy: -21.793
bonds (distance) P-C4' energy: -31.013
flat angles C4'-P-C4' energy: -25.847
flat angles P-C4'-P energy: -19.950
tors. eta vs tors. theta energy: -44.218
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: 8, replica: 8
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -503.116676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.116676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.903078 (E_RNA)
where:
Base-Base interactions energy: -361.567
where: short stacking energy: -142.443
Base-Backbone interact. energy: 0.628
local terms energy: -142.964061
where:
bonds (distance) C4'-P energy: -23.700
bonds (distance) P-C4' energy: -22.335
flat angles C4'-P-C4' energy: -25.127
flat angles P-C4'-P energy: -25.047
tors. eta vs tors. theta energy: -46.755
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -478.751562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.751562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.049084 (E_RNA)
where:
Base-Base interactions energy: -341.314
where: short stacking energy: -124.910
Base-Backbone interact. energy: -0.011
local terms energy: -137.723853
where:
bonds (distance) C4'-P energy: -23.850
bonds (distance) P-C4' energy: -28.846
flat angles C4'-P-C4' energy: -23.076
flat angles P-C4'-P energy: -19.504
tors. eta vs tors. theta energy: -42.448
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: 10, replica: 6
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -495.853098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.853098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.062192 (E_RNA)
where:
Base-Base interactions energy: -351.279
where: short stacking energy: -136.870
Base-Backbone interact. energy: -0.038
local terms energy: -144.945479
where:
bonds (distance) C4'-P energy: -24.177
bonds (distance) P-C4' energy: -31.215
flat angles C4'-P-C4' energy: -22.908
flat angles P-C4'-P energy: -21.933
tors. eta vs tors. theta energy: -44.711
Dist. restrs. and SS energy: 0.209 (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: 7
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -552.191640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.191640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.305354 (E_RNA)
where:
Base-Base interactions energy: -391.129
where: short stacking energy: -150.196
Base-Backbone interact. energy: -0.320
local terms energy: -160.856420
where:
bonds (distance) C4'-P energy: -26.338
bonds (distance) P-C4' energy: -34.527
flat angles C4'-P-C4' energy: -28.694
flat angles P-C4'-P energy: -23.719
tors. eta vs tors. theta energy: -47.577
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: 10
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -544.100352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.100352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.258243 (E_RNA)
where:
Base-Base interactions energy: -390.888
where: short stacking energy: -148.602
Base-Backbone interact. energy: -0.009
local terms energy: -154.648499
where:
bonds (distance) C4'-P energy: -21.639
bonds (distance) P-C4' energy: -28.971
flat angles C4'-P-C4' energy: -33.133
flat angles P-C4'-P energy: -22.897
tors. eta vs tors. theta energy: -48.008
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -558.555512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.555512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.655707 (E_RNA)
where:
Base-Base interactions energy: -399.863
where: short stacking energy: -159.420
Base-Backbone interact. energy: -0.001
local terms energy: -160.470088
where:
bonds (distance) C4'-P energy: -26.948
bonds (distance) P-C4' energy: -26.355
flat angles C4'-P-C4' energy: -31.599
flat angles P-C4'-P energy: -23.337
tors. eta vs tors. theta energy: -52.231
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -548.322490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.322490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.392124 (E_RNA)
where:
Base-Base interactions energy: -387.728
where: short stacking energy: -149.324
Base-Backbone interact. energy: -0.178
local terms energy: -160.485799
where:
bonds (distance) C4'-P energy: -26.102
bonds (distance) P-C4' energy: -26.588
flat angles C4'-P-C4' energy: -31.526
flat angles P-C4'-P energy: -27.202
tors. eta vs tors. theta energy: -49.068
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -520.090678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.090678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.207614 (E_RNA)
where:
Base-Base interactions energy: -364.040
where: short stacking energy: -138.576
Base-Backbone interact. energy: -0.003
local terms energy: -156.258799
where:
bonds (distance) C4'-P energy: -26.012
bonds (distance) P-C4' energy: -31.422
flat angles C4'-P-C4' energy: -33.951
flat angles P-C4'-P energy: -18.133
tors. eta vs tors. theta energy: -46.741
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -506.963890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.963890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.142151 (E_RNA)
where:
Base-Base interactions energy: -366.119
where: short stacking energy: -138.052
Base-Backbone interact. energy: -0.005
local terms energy: -141.017980
where:
bonds (distance) C4'-P energy: -25.839
bonds (distance) P-C4' energy: -26.370
flat angles C4'-P-C4' energy: -28.286
flat angles P-C4'-P energy: -19.003
tors. eta vs tors. theta energy: -41.520
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: 7, replica: 4
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -508.281170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.281170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.398744 (E_RNA)
where:
Base-Base interactions energy: -363.705
where: short stacking energy: -135.850
Base-Backbone interact. energy: -0.111
local terms energy: -144.581930
where:
bonds (distance) C4'-P energy: -17.775
bonds (distance) P-C4' energy: -29.335
flat angles C4'-P-C4' energy: -30.450
flat angles P-C4'-P energy: -17.921
tors. eta vs tors. theta energy: -49.102
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: 8, replica: 8
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -487.141350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.141350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.484408 (E_RNA)
where:
Base-Base interactions energy: -354.966
where: short stacking energy: -133.878
Base-Backbone interact. energy: -0.022
local terms energy: -132.496514
where:
bonds (distance) C4'-P energy: -23.535
bonds (distance) P-C4' energy: -25.168
flat angles C4'-P-C4' energy: -23.472
flat angles P-C4'-P energy: -17.381
tors. eta vs tors. theta energy: -42.940
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -496.644882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.644882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.978657 (E_RNA)
where:
Base-Base interactions energy: -364.293
where: short stacking energy: -137.153
Base-Backbone interact. energy: -0.041
local terms energy: -132.644450
where:
bonds (distance) C4'-P energy: -21.708
bonds (distance) P-C4' energy: -25.507
flat angles C4'-P-C4' energy: -29.870
flat angles P-C4'-P energy: -12.754
tors. eta vs tors. theta energy: -42.805
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: 10, replica: 2
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -487.173927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.173927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.434092 (E_RNA)
where:
Base-Base interactions energy: -357.385
where: short stacking energy: -131.842
Base-Backbone interact. energy: -0.011
local terms energy: -130.038233
where:
bonds (distance) C4'-P energy: -21.134
bonds (distance) P-C4' energy: -17.305
flat angles C4'-P-C4' energy: -23.229
flat angles P-C4'-P energy: -21.329
tors. eta vs tors. theta energy: -47.041
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: 1, replica: 7
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -557.265477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.265477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.387033 (E_RNA)
where:
Base-Base interactions energy: -398.439
where: short stacking energy: -154.636
Base-Backbone interact. energy: 0.251
local terms energy: -159.543838
where:
bonds (distance) C4'-P energy: -26.420
bonds (distance) P-C4' energy: -27.440
flat angles C4'-P-C4' energy: -32.397
flat angles P-C4'-P energy: -26.514
tors. eta vs tors. theta energy: -46.773
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -543.233142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.233142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.740087 (E_RNA)
where:
Base-Base interactions energy: -385.970
where: short stacking energy: -153.063
Base-Backbone interact. energy: -0.007
local terms energy: -157.763144
where:
bonds (distance) C4'-P energy: -29.405
bonds (distance) P-C4' energy: -28.780
flat angles C4'-P-C4' energy: -33.137
flat angles P-C4'-P energy: -20.346
tors. eta vs tors. theta energy: -46.095
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: 10
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -535.944411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.944411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.043904 (E_RNA)
where:
Base-Base interactions energy: -377.675
where: short stacking energy: -144.049
Base-Backbone interact. energy: -0.392
local terms energy: -157.977134
where:
bonds (distance) C4'-P energy: -27.344
bonds (distance) P-C4' energy: -33.111
flat angles C4'-P-C4' energy: -28.495
flat angles P-C4'-P energy: -21.005
tors. eta vs tors. theta energy: -48.021
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: 9
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -535.919721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.919721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.022268 (E_RNA)
where:
Base-Base interactions energy: -387.841
where: short stacking energy: -149.952
Base-Backbone interact. energy: -0.218
local terms energy: -148.149023
where:
bonds (distance) C4'-P energy: -26.569
bonds (distance) P-C4' energy: -26.252
flat angles C4'-P-C4' energy: -31.483
flat angles P-C4'-P energy: -19.910
tors. eta vs tors. theta energy: -43.936
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -522.326459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.326459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.656544 (E_RNA)
where:
Base-Base interactions energy: -373.082
where: short stacking energy: -144.047
Base-Backbone interact. energy: -0.006
local terms energy: -149.568961
where:
bonds (distance) C4'-P energy: -28.128
bonds (distance) P-C4' energy: -26.450
flat angles C4'-P-C4' energy: -27.915
flat angles P-C4'-P energy: -21.311
tors. eta vs tors. theta energy: -45.765
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: 3
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -505.130924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.130924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.569963 (E_RNA)
where:
Base-Base interactions energy: -375.806
where: short stacking energy: -147.341
Base-Backbone interact. energy: -0.146
local terms energy: -129.618437
where:
bonds (distance) C4'-P energy: -21.771
bonds (distance) P-C4' energy: -19.756
flat angles C4'-P-C4' energy: -28.401
flat angles P-C4'-P energy: -17.183
tors. eta vs tors. theta energy: -42.506
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -499.617854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.617854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.766733 (E_RNA)
where:
Base-Base interactions energy: -354.785
where: short stacking energy: -134.167
Base-Backbone interact. energy: -0.234
local terms energy: -144.747477
where:
bonds (distance) C4'-P energy: -26.189
bonds (distance) P-C4' energy: -28.262
flat angles C4'-P-C4' energy: -25.098
flat angles P-C4'-P energy: -21.899
tors. eta vs tors. theta energy: -43.300
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: 6
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -503.785362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.785362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.161582 (E_RNA)
where:
Base-Base interactions energy: -370.309
where: short stacking energy: -140.594
Base-Backbone interact. energy: -0.031
local terms energy: -133.821235
where:
bonds (distance) C4'-P energy: -16.055
bonds (distance) P-C4' energy: -22.571
flat angles C4'-P-C4' energy: -29.777
flat angles P-C4'-P energy: -19.127
tors. eta vs tors. theta energy: -46.292
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: 9, replica: 8
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -490.173180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.173180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.632612 (E_RNA)
where:
Base-Base interactions energy: -352.926
where: short stacking energy: -134.493
Base-Backbone interact. energy: 1.136
local terms energy: -138.843083
where:
bonds (distance) C4'-P energy: -25.322
bonds (distance) P-C4' energy: -21.629
flat angles C4'-P-C4' energy: -26.882
flat angles P-C4'-P energy: -20.242
tors. eta vs tors. theta energy: -44.769
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: 2
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -489.543423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.543423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.076531 (E_RNA)
where:
Base-Base interactions energy: -358.424
where: short stacking energy: -136.807
Base-Backbone interact. energy: -0.005
local terms energy: -131.647427
where:
bonds (distance) C4'-P energy: -21.606
bonds (distance) P-C4' energy: -16.578
flat angles C4'-P-C4' energy: -28.106
flat angles P-C4'-P energy: -21.959
tors. eta vs tors. theta energy: -43.399
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: 1
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -541.978202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.978202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.262276 (E_RNA)
where:
Base-Base interactions energy: -383.690
where: short stacking energy: -139.051
Base-Backbone interact. energy: -0.979
local terms energy: -159.763247
where:
bonds (distance) C4'-P energy: -25.455
bonds (distance) P-C4' energy: -32.351
flat angles C4'-P-C4' energy: -32.294
flat angles P-C4'-P energy: -23.050
tors. eta vs tors. theta energy: -46.613
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.170 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -551.338137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.338137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.547185 (E_RNA)
where:
Base-Base interactions energy: -389.648
where: short stacking energy: -148.889
Base-Backbone interact. energy: -0.283
local terms energy: -161.616455
where:
bonds (distance) C4'-P energy: -27.468
bonds (distance) P-C4' energy: -27.135
flat angles C4'-P-C4' energy: -29.567
flat angles P-C4'-P energy: -26.713
tors. eta vs tors. theta energy: -50.735
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: 3, replica: 10
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -541.757890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.757890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.922039 (E_RNA)
where:
Base-Base interactions energy: -388.884
where: short stacking energy: -154.410
Base-Backbone interact. energy: -0.002
local terms energy: -153.036256
where:
bonds (distance) C4'-P energy: -27.313
bonds (distance) P-C4' energy: -25.501
flat angles C4'-P-C4' energy: -29.432
flat angles P-C4'-P energy: -22.031
tors. eta vs tors. theta energy: -48.760
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: 4, replica: 9
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -532.256793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.256793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.907263 (E_RNA)
where:
Base-Base interactions energy: -377.214
where: short stacking energy: -141.550
Base-Backbone interact. energy: -0.001
local terms energy: -155.692764
where:
bonds (distance) C4'-P energy: -26.812
bonds (distance) P-C4' energy: -25.657
flat angles C4'-P-C4' energy: -28.774
flat angles P-C4'-P energy: -28.646
tors. eta vs tors. theta energy: -45.804
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -529.707334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.707334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.866693 (E_RNA)
where:
Base-Base interactions energy: -380.100
where: short stacking energy: -143.567
Base-Backbone interact. energy: -0.371
local terms energy: -149.395469
where:
bonds (distance) C4'-P energy: -30.868
bonds (distance) P-C4' energy: -22.335
flat angles C4'-P-C4' energy: -31.512
flat angles P-C4'-P energy: -18.126
tors. eta vs tors. theta energy: -46.554
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: 3
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -512.269242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.269242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.630189 (E_RNA)
where:
Base-Base interactions energy: -363.966
where: short stacking energy: -139.748
Base-Backbone interact. energy: -0.131
local terms energy: -148.533412
where:
bonds (distance) C4'-P energy: -28.272
bonds (distance) P-C4' energy: -27.863
flat angles C4'-P-C4' energy: -29.723
flat angles P-C4'-P energy: -20.670
tors. eta vs tors. theta energy: -42.006
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: 7, replica: 6
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -513.826562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.826562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.989639 (E_RNA)
where:
Base-Base interactions energy: -367.637
where: short stacking energy: -136.752
Base-Backbone interact. energy: -0.046
local terms energy: -146.585526
where:
bonds (distance) C4'-P energy: -17.714
bonds (distance) P-C4' energy: -26.908
flat angles C4'-P-C4' energy: -30.066
flat angles P-C4'-P energy: -24.840
tors. eta vs tors. theta energy: -47.057
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -499.175141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.175141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.559910 (E_RNA)
where:
Base-Base interactions energy: -366.553
where: short stacking energy: -136.283
Base-Backbone interact. energy: -0.020
local terms energy: -133.015558
where:
bonds (distance) C4'-P energy: -18.906
bonds (distance) P-C4' energy: -24.444
flat angles C4'-P-C4' energy: -24.083
flat angles P-C4'-P energy: -22.381
tors. eta vs tors. theta energy: -43.202
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -501.963549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.963549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.120606 (E_RNA)
where:
Base-Base interactions energy: -350.609
where: short stacking energy: -125.794
Base-Backbone interact. energy: -0.060
local terms energy: -151.451455
where:
bonds (distance) C4'-P energy: -24.891
bonds (distance) P-C4' energy: -31.158
flat angles C4'-P-C4' energy: -29.027
flat angles P-C4'-P energy: -21.639
tors. eta vs tors. theta energy: -44.736
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: 10, replica: 2
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -486.195337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.195337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.651688 (E_RNA)
where:
Base-Base interactions energy: -353.303
where: short stacking energy: -132.058
Base-Backbone interact. energy: -0.137
local terms energy: -133.210796
where:
bonds (distance) C4'-P energy: -21.600
bonds (distance) P-C4' energy: -25.133
flat angles C4'-P-C4' energy: -26.213
flat angles P-C4'-P energy: -19.466
tors. eta vs tors. theta energy: -40.799
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: 1, replica: 1
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -554.624156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.624156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.772264 (E_RNA)
where:
Base-Base interactions energy: -395.695
where: short stacking energy: -150.334
Base-Backbone interact. energy: -0.164
local terms energy: -158.913328
where:
bonds (distance) C4'-P energy: -27.867
bonds (distance) P-C4' energy: -29.813
flat angles C4'-P-C4' energy: -33.327
flat angles P-C4'-P energy: -24.912
tors. eta vs tors. theta energy: -42.995
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: 2, replica: 7
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -544.432784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.432784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.820234 (E_RNA)
where:
Base-Base interactions energy: -381.482
where: short stacking energy: -146.043
Base-Backbone interact. energy: -0.183
local terms energy: -164.512155
where:
bonds (distance) C4'-P energy: -31.534
bonds (distance) P-C4' energy: -30.489
flat angles C4'-P-C4' energy: -31.199
flat angles P-C4'-P energy: -25.482
tors. eta vs tors. theta energy: -45.807
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -532.623799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.623799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.979855 (E_RNA)
where:
Base-Base interactions energy: -388.649
where: short stacking energy: -144.873
Base-Backbone interact. energy: -0.043
local terms energy: -144.288685
where:
bonds (distance) C4'-P energy: -24.991
bonds (distance) P-C4' energy: -23.237
flat angles C4'-P-C4' energy: -30.811
flat angles P-C4'-P energy: -20.771
tors. eta vs tors. theta energy: -44.478
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -539.809957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.809957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.956504 (E_RNA)
where:
Base-Base interactions energy: -374.898
where: short stacking energy: -140.967
Base-Backbone interact. energy: -0.001
local terms energy: -165.057520
where:
bonds (distance) C4'-P energy: -31.021
bonds (distance) P-C4' energy: -31.234
flat angles C4'-P-C4' energy: -29.213
flat angles P-C4'-P energy: -26.171
tors. eta vs tors. theta energy: -47.419
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: 5
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -535.814439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.814439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.916625 (E_RNA)
where:
Base-Base interactions energy: -381.105
where: short stacking energy: -147.794
Base-Backbone interact. energy: -0.009
local terms energy: -154.802669
where:
bonds (distance) C4'-P energy: -25.613
bonds (distance) P-C4' energy: -25.667
flat angles C4'-P-C4' energy: -32.613
flat angles P-C4'-P energy: -20.617
tors. eta vs tors. theta energy: -50.292
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: 6, replica: 6
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -516.432562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.432562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.042515 (E_RNA)
where:
Base-Base interactions energy: -368.148
where: short stacking energy: -146.719
Base-Backbone interact. energy: -0.002
local terms energy: -148.892258
where:
bonds (distance) C4'-P energy: -26.749
bonds (distance) P-C4' energy: -22.856
flat angles C4'-P-C4' energy: -31.078
flat angles P-C4'-P energy: -25.129
tors. eta vs tors. theta energy: -43.080
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: 3
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -498.892798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.892798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.087411 (E_RNA)
where:
Base-Base interactions energy: -355.861
where: short stacking energy: -131.367
Base-Backbone interact. energy: -0.182
local terms energy: -143.043958
where:
bonds (distance) C4'-P energy: -25.358
bonds (distance) P-C4' energy: -23.360
flat angles C4'-P-C4' energy: -30.301
flat angles P-C4'-P energy: -22.540
tors. eta vs tors. theta energy: -41.484
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: 8, replica: 8
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -502.799640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.799640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.475238 (E_RNA)
where:
Base-Base interactions energy: -360.784
where: short stacking energy: -133.713
Base-Backbone interact. energy: -0.006
local terms energy: -142.685136
where:
bonds (distance) C4'-P energy: -22.856
bonds (distance) P-C4' energy: -24.285
flat angles C4'-P-C4' energy: -29.764
flat angles P-C4'-P energy: -21.731
tors. eta vs tors. theta energy: -44.050
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: 4
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -483.541656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.541656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.221723 (E_RNA)
where:
Base-Base interactions energy: -354.792
where: short stacking energy: -131.742
Base-Backbone interact. energy: 0.603
local terms energy: -130.721320
where:
bonds (distance) C4'-P energy: -17.952
bonds (distance) P-C4' energy: -30.020
flat angles C4'-P-C4' energy: -19.687
flat angles P-C4'-P energy: -18.771
tors. eta vs tors. theta energy: -44.291
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -485.450870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.450870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.408213 (E_RNA)
where:
Base-Base interactions energy: -353.012
where: short stacking energy: -132.619
Base-Backbone interact. energy: -0.030
local terms energy: -133.366338
where:
bonds (distance) C4'-P energy: -29.401
bonds (distance) P-C4' energy: -15.400
flat angles C4'-P-C4' energy: -27.200
flat angles P-C4'-P energy: -19.288
tors. eta vs tors. theta energy: -42.078
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -556.625375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.625375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.844773 (E_RNA)
where:
Base-Base interactions energy: -394.986
where: short stacking energy: -151.411
Base-Backbone interact. energy: -0.000
local terms energy: -164.214420
where:
bonds (distance) C4'-P energy: -29.001
bonds (distance) P-C4' energy: -26.679
flat angles C4'-P-C4' energy: -35.038
flat angles P-C4'-P energy: -23.652
tors. eta vs tors. theta energy: -49.846
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.356 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -555.666053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.666053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.928731 (E_RNA)
where:
Base-Base interactions energy: -391.743
where: short stacking energy: -148.023
Base-Backbone interact. energy: -0.000
local terms energy: -164.185897
where:
bonds (distance) C4'-P energy: -24.945
bonds (distance) P-C4' energy: -32.346
flat angles C4'-P-C4' energy: -36.003
flat angles P-C4'-P energy: -23.605
tors. eta vs tors. theta energy: -47.288
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: 10
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -542.376220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.376220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.625995 (E_RNA)
where:
Base-Base interactions energy: -385.256
where: short stacking energy: -147.344
Base-Backbone interact. energy: -0.010
local terms energy: -157.359932
where:
bonds (distance) C4'-P energy: -25.405
bonds (distance) P-C4' energy: -30.502
flat angles C4'-P-C4' energy: -25.136
flat angles P-C4'-P energy: -26.932
tors. eta vs tors. theta energy: -49.385
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: 222
Temperature: 1.050000
Total energy: -539.666046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.666046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.074516 (E_RNA)
where:
Base-Base interactions energy: -382.419
where: short stacking energy: -148.258
Base-Backbone interact. energy: -0.001
local terms energy: -158.039912
where:
bonds (distance) C4'-P energy: -30.238
bonds (distance) P-C4' energy: -21.200
flat angles C4'-P-C4' energy: -29.730
flat angles P-C4'-P energy: -27.517
tors. eta vs tors. theta energy: -49.354
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -531.589672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.589672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.674030 (E_RNA)
where:
Base-Base interactions energy: -381.082
where: short stacking energy: -146.704
Base-Backbone interact. energy: 0.457
local terms energy: -151.049209
where:
bonds (distance) C4'-P energy: -21.477
bonds (distance) P-C4' energy: -29.118
flat angles C4'-P-C4' energy: -30.457
flat angles P-C4'-P energy: -22.264
tors. eta vs tors. theta energy: -47.732
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -519.502372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.502372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.902581 (E_RNA)
where:
Base-Base interactions energy: -372.617
where: short stacking energy: -141.931
Base-Backbone interact. energy: -0.001
local terms energy: -147.284548
where:
bonds (distance) C4'-P energy: -27.307
bonds (distance) P-C4' energy: -30.379
flat angles C4'-P-C4' energy: -25.948
flat angles P-C4'-P energy: -19.114
tors. eta vs tors. theta energy: -44.538
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: 7, replica: 8
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -512.846201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.846201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.113890 (E_RNA)
where:
Base-Base interactions energy: -372.809
where: short stacking energy: -142.662
Base-Backbone interact. energy: -0.159
local terms energy: -141.181569
where:
bonds (distance) C4'-P energy: -22.608
bonds (distance) P-C4' energy: -22.171
flat angles C4'-P-C4' energy: -30.209
flat angles P-C4'-P energy: -19.332
tors. eta vs tors. theta energy: -46.861
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -500.201749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.201749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.832554 (E_RNA)
where:
Base-Base interactions energy: -357.150
where: short stacking energy: -132.239
Base-Backbone interact. energy: -0.004
local terms energy: -143.678865
where:
bonds (distance) C4'-P energy: -24.277
bonds (distance) P-C4' energy: -24.081
flat angles C4'-P-C4' energy: -29.095
flat angles P-C4'-P energy: -21.622
tors. eta vs tors. theta energy: -44.605
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: 9, replica: 2
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -493.486214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.486214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.858723 (E_RNA)
where:
Base-Base interactions energy: -360.964
where: short stacking energy: -132.518
Base-Backbone interact. energy: -0.126
local terms energy: -132.769582
where:
bonds (distance) C4'-P energy: -20.762
bonds (distance) P-C4' energy: -27.117
flat angles C4'-P-C4' energy: -28.862
flat angles P-C4'-P energy: -11.723
tors. eta vs tors. theta energy: -44.305
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: 10, replica: 4
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -495.095627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.095627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.626316 (E_RNA)
where:
Base-Base interactions energy: -362.200
where: short stacking energy: -136.342
Base-Backbone interact. energy: -0.002
local terms energy: -133.428649
where:
bonds (distance) C4'-P energy: -23.068
bonds (distance) P-C4' energy: -25.827
flat angles C4'-P-C4' energy: -23.134
flat angles P-C4'-P energy: -17.306
tors. eta vs tors. theta energy: -44.094
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -559.610758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.610758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.666662 (E_RNA)
where:
Base-Base interactions energy: -398.373
where: short stacking energy: -151.375
Base-Backbone interact. energy: 0.129
local terms energy: -161.423544
where:
bonds (distance) C4'-P energy: -26.512
bonds (distance) P-C4' energy: -21.426
flat angles C4'-P-C4' energy: -34.883
flat angles P-C4'-P energy: -26.826
tors. eta vs tors. theta energy: -51.777
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: 2, replica: 10
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -545.432089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.432089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.555164 (E_RNA)
where:
Base-Base interactions energy: -398.291
where: short stacking energy: -150.419
Base-Backbone interact. energy: -0.392
local terms energy: -146.871949
where:
bonds (distance) C4'-P energy: -21.021
bonds (distance) P-C4' energy: -27.924
flat angles C4'-P-C4' energy: -26.522
flat angles P-C4'-P energy: -22.900
tors. eta vs tors. theta energy: -48.505
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: 7
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -539.865001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.865001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.987046 (E_RNA)
where:
Base-Base interactions energy: -382.575
where: short stacking energy: -144.749
Base-Backbone interact. energy: -0.000
local terms energy: -157.411890
where:
bonds (distance) C4'-P energy: -26.258
bonds (distance) P-C4' energy: -30.438
flat angles C4'-P-C4' energy: -30.957
flat angles P-C4'-P energy: -25.569
tors. eta vs tors. theta energy: -44.190
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: 4, replica: 6
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -538.487114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.487114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.678443 (E_RNA)
where:
Base-Base interactions energy: -381.686
where: short stacking energy: -147.851
Base-Backbone interact. energy: -0.004
local terms energy: -156.989106
where:
bonds (distance) C4'-P energy: -23.949
bonds (distance) P-C4' energy: -26.541
flat angles C4'-P-C4' energy: -31.425
flat angles P-C4'-P energy: -24.819
tors. eta vs tors. theta energy: -50.255
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: 5, replica: 9
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -525.952053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.952053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.333590 (E_RNA)
where:
Base-Base interactions energy: -373.841
where: short stacking energy: -144.421
Base-Backbone interact. energy: -0.007
local terms energy: -152.486074
where:
bonds (distance) C4'-P energy: -27.981
bonds (distance) P-C4' energy: -23.458
flat angles C4'-P-C4' energy: -31.428
flat angles P-C4'-P energy: -23.344
tors. eta vs tors. theta energy: -46.275
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: 5
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -506.748886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.748886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.970375 (E_RNA)
where:
Base-Base interactions energy: -363.121
where: short stacking energy: -141.833
Base-Backbone interact. energy: -0.005
local terms energy: -143.845033
where:
bonds (distance) C4'-P energy: -21.227
bonds (distance) P-C4' energy: -28.618
flat angles C4'-P-C4' energy: -30.629
flat angles P-C4'-P energy: -17.436
tors. eta vs tors. theta energy: -45.935
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: 7, replica: 8
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -512.664111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.664111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.939891 (E_RNA)
where:
Base-Base interactions energy: -360.279
where: short stacking energy: -137.159
Base-Backbone interact. energy: -0.001
local terms energy: -152.659317
where:
bonds (distance) C4'-P energy: -28.918
bonds (distance) P-C4' energy: -19.785
flat angles C4'-P-C4' energy: -34.256
flat angles P-C4'-P energy: -24.713
tors. eta vs tors. theta energy: -44.988
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: 8, replica: 2
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -504.595485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.595485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.739482 (E_RNA)
where:
Base-Base interactions energy: -362.368
where: short stacking energy: -137.413
Base-Backbone interact. energy: -0.101
local terms energy: -142.270897
where:
bonds (distance) C4'-P energy: -29.099
bonds (distance) P-C4' energy: -24.088
flat angles C4'-P-C4' energy: -26.810
flat angles P-C4'-P energy: -19.605
tors. eta vs tors. theta energy: -42.669
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -496.831447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.831447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.023435 (E_RNA)
where:
Base-Base interactions energy: -351.432
where: short stacking energy: -131.267
Base-Backbone interact. energy: -0.587
local terms energy: -145.005124
where:
bonds (distance) C4'-P energy: -24.955
bonds (distance) P-C4' energy: -27.465
flat angles C4'-P-C4' energy: -29.101
flat angles P-C4'-P energy: -20.895
tors. eta vs tors. theta energy: -42.589
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -484.470688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.470688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.901217 (E_RNA)
where:
Base-Base interactions energy: -348.019
where: short stacking energy: -137.567
Base-Backbone interact. energy: -0.008
local terms energy: -138.454755
where:
bonds (distance) C4'-P energy: -22.521
bonds (distance) P-C4' energy: -28.296
flat angles C4'-P-C4' energy: -25.479
flat angles P-C4'-P energy: -15.359
tors. eta vs tors. theta energy: -46.800
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -566.521886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.521886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.638938 (E_RNA)
where:
Base-Base interactions energy: -391.715
where: short stacking energy: -153.187
Base-Backbone interact. energy: -0.000
local terms energy: -174.923347
where:
bonds (distance) C4'-P energy: -30.773
bonds (distance) P-C4' energy: -31.243
flat angles C4'-P-C4' energy: -34.490
flat angles P-C4'-P energy: -27.511
tors. eta vs tors. theta energy: -50.907
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: 2, replica: 10
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -543.923755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.923755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.053977 (E_RNA)
where:
Base-Base interactions energy: -398.570
where: short stacking energy: -153.853
Base-Backbone interact. energy: 0.631
local terms energy: -146.114581
where:
bonds (distance) C4'-P energy: -30.413
bonds (distance) P-C4' energy: -11.800
flat angles C4'-P-C4' energy: -33.557
flat angles P-C4'-P energy: -25.661
tors. eta vs tors. theta energy: -44.684
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: 7
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -542.975382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.975382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.111914 (E_RNA)
where:
Base-Base interactions energy: -386.861
where: short stacking energy: -152.438
Base-Backbone interact. energy: -0.009
local terms energy: -156.701796
where:
bonds (distance) C4'-P energy: -25.281
bonds (distance) P-C4' energy: -24.443
flat angles C4'-P-C4' energy: -32.560
flat angles P-C4'-P energy: -24.053
tors. eta vs tors. theta energy: -50.364
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -528.260136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.260136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.372029 (E_RNA)
where:
Base-Base interactions energy: -382.238
where: short stacking energy: -146.389
Base-Backbone interact. energy: 0.453
local terms energy: -146.586543
where:
bonds (distance) C4'-P energy: -23.079
bonds (distance) P-C4' energy: -29.154
flat angles C4'-P-C4' energy: -28.415
flat angles P-C4'-P energy: -18.366
tors. eta vs tors. theta energy: -47.573
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: 5, replica: 9
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -542.140832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.140832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.282475 (E_RNA)
where:
Base-Base interactions energy: -389.911
where: short stacking energy: -151.350
Base-Backbone interact. energy: -0.156
local terms energy: -152.215511
where:
bonds (distance) C4'-P energy: -27.045
bonds (distance) P-C4' energy: -20.911
flat angles C4'-P-C4' energy: -30.783
flat angles P-C4'-P energy: -23.743
tors. eta vs tors. theta energy: -49.732
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: 6, replica: 5
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -508.236307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.236307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.456495 (E_RNA)
where:
Base-Base interactions energy: -368.456
where: short stacking energy: -141.915
Base-Backbone interact. energy: 0.282
local terms energy: -140.283029
where:
bonds (distance) C4'-P energy: -27.736
bonds (distance) P-C4' energy: -22.668
flat angles C4'-P-C4' energy: -29.205
flat angles P-C4'-P energy: -14.399
tors. eta vs tors. theta energy: -46.275
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: 2
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -507.607165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.607165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.883280 (E_RNA)
where:
Base-Base interactions energy: -357.173
where: short stacking energy: -139.574
Base-Backbone interact. energy: -0.153
local terms energy: -150.557309
where:
bonds (distance) C4'-P energy: -24.162
bonds (distance) P-C4' energy: -31.823
flat angles C4'-P-C4' energy: -28.402
flat angles P-C4'-P energy: -19.699
tors. eta vs tors. theta energy: -46.471
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: 8, replica: 8
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -510.195520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.195520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.813577 (E_RNA)
where:
Base-Base interactions energy: -374.300
where: short stacking energy: -148.866
Base-Backbone interact. energy: -0.239
local terms energy: -136.274524
where:
bonds (distance) C4'-P energy: -22.202
bonds (distance) P-C4' energy: -23.070
flat angles C4'-P-C4' energy: -24.693
flat angles P-C4'-P energy: -21.296
tors. eta vs tors. theta energy: -45.013
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: 4
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -494.185085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.185085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.393403 (E_RNA)
where:
Base-Base interactions energy: -353.787
where: short stacking energy: -143.162
Base-Backbone interact. energy: -0.031
local terms energy: -141.663140
where:
bonds (distance) C4'-P energy: -28.798
bonds (distance) P-C4' energy: -21.757
flat angles C4'-P-C4' energy: -23.112
flat angles P-C4'-P energy: -21.579
tors. eta vs tors. theta energy: -46.417
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -467.067553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.067553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.005231 (E_RNA)
where:
Base-Base interactions energy: -348.745
where: short stacking energy: -131.921
Base-Backbone interact. energy: -0.007
local terms energy: -119.252857
where:
bonds (distance) C4'-P energy: -9.837
bonds (distance) P-C4' energy: -23.474
flat angles C4'-P-C4' energy: -27.510
flat angles P-C4'-P energy: -19.848
tors. eta vs tors. theta energy: -38.584
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: 1, replica: 1
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -558.218698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.218698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.396023 (E_RNA)
where:
Base-Base interactions energy: -395.928
where: short stacking energy: -155.468
Base-Backbone interact. energy: 0.123
local terms energy: -162.591033
where:
bonds (distance) C4'-P energy: -24.795
bonds (distance) P-C4' energy: -29.364
flat angles C4'-P-C4' energy: -35.782
flat angles P-C4'-P energy: -20.193
tors. eta vs tors. theta energy: -52.457
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -545.742198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.742198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.916458 (E_RNA)
where:
Base-Base interactions energy: -393.321
where: short stacking energy: -148.529
Base-Backbone interact. energy: -0.002
local terms energy: -153.812665
where:
bonds (distance) C4'-P energy: -30.169
bonds (distance) P-C4' energy: -24.968
flat angles C4'-P-C4' energy: -26.844
flat angles P-C4'-P energy: -23.394
tors. eta vs tors. theta energy: -48.437
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -542.705125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.705125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.831370 (E_RNA)
where:
Base-Base interactions energy: -392.322
where: short stacking energy: -147.446
Base-Backbone interact. energy: -0.522
local terms energy: -149.987794
where:
bonds (distance) C4'-P energy: -20.659
bonds (distance) P-C4' energy: -27.727
flat angles C4'-P-C4' energy: -31.069
flat angles P-C4'-P energy: -22.663
tors. eta vs tors. theta energy: -47.870
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: 4, replica: 9
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -537.587096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.587096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.072696 (E_RNA)
where:
Base-Base interactions energy: -389.719
where: short stacking energy: -150.651
Base-Backbone interact. energy: -0.116
local terms energy: -148.353256
where:
bonds (distance) C4'-P energy: -15.488
bonds (distance) P-C4' energy: -28.862
flat angles C4'-P-C4' energy: -31.497
flat angles P-C4'-P energy: -22.288
tors. eta vs tors. theta energy: -50.218
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -523.946102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.946102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.300864 (E_RNA)
where:
Base-Base interactions energy: -383.432
where: short stacking energy: -145.278
Base-Backbone interact. energy: -0.298
local terms energy: -140.571273
where:
bonds (distance) C4'-P energy: -26.114
bonds (distance) P-C4' energy: -19.204
flat angles C4'-P-C4' energy: -29.344
flat angles P-C4'-P energy: -20.228
tors. eta vs tors. theta energy: -45.681
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: 6, replica: 2
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -518.558482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.558482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.887248 (E_RNA)
where:
Base-Base interactions energy: -377.251
where: short stacking energy: -146.121
Base-Backbone interact. energy: -0.048
local terms energy: -141.588287
where:
bonds (distance) C4'-P energy: -22.722
bonds (distance) P-C4' energy: -23.971
flat angles C4'-P-C4' energy: -28.706
flat angles P-C4'-P energy: -20.261
tors. eta vs tors. theta energy: -45.929
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: 7, replica: 5
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -507.402573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.402573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.661707 (E_RNA)
where:
Base-Base interactions energy: -371.902
where: short stacking energy: -139.991
Base-Backbone interact. energy: -0.179
local terms energy: -137.213825
where:
bonds (distance) C4'-P energy: -19.007
bonds (distance) P-C4' energy: -22.488
flat angles C4'-P-C4' energy: -26.744
flat angles P-C4'-P energy: -24.251
tors. eta vs tors. theta energy: -44.724
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -509.144145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.144145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.659932 (E_RNA)
where:
Base-Base interactions energy: -362.901
where: short stacking energy: -140.197
Base-Backbone interact. energy: -0.010
local terms energy: -147.443827
where:
bonds (distance) C4'-P energy: -18.372
bonds (distance) P-C4' energy: -26.552
flat angles C4'-P-C4' energy: -32.799
flat angles P-C4'-P energy: -23.814
tors. eta vs tors. theta energy: -45.906
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -486.355241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.355241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.841463 (E_RNA)
where:
Base-Base interactions energy: -356.791
where: short stacking energy: -132.200
Base-Backbone interact. energy: -0.212
local terms energy: -129.838250
where:
bonds (distance) C4'-P energy: -16.457
bonds (distance) P-C4' energy: -27.059
flat angles C4'-P-C4' energy: -23.119
flat angles P-C4'-P energy: -17.668
tors. eta vs tors. theta energy: -45.536
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: 10, replica: 3
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -479.793467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.793467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.013993 (E_RNA)
where:
Base-Base interactions energy: -350.373
where: short stacking energy: -132.018
Base-Backbone interact. energy: -0.086
local terms energy: -129.554800
where:
bonds (distance) C4'-P energy: -25.985
bonds (distance) P-C4' energy: -21.258
flat angles C4'-P-C4' energy: -28.075
flat angles P-C4'-P energy: -13.132
tors. eta vs tors. theta energy: -41.106
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: 1, replica: 1
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -564.922188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.922188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.147215 (E_RNA)
where:
Base-Base interactions energy: -394.864
where: short stacking energy: -151.770
Base-Backbone interact. energy: -0.042
local terms energy: -170.241477
where:
bonds (distance) C4'-P energy: -29.389
bonds (distance) P-C4' energy: -24.948
flat angles C4'-P-C4' energy: -36.707
flat angles P-C4'-P energy: -28.274
tors. eta vs tors. theta energy: -50.924
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: 2, replica: 7
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -552.169352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.169352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.298147 (E_RNA)
where:
Base-Base interactions energy: -394.683
where: short stacking energy: -152.140
Base-Backbone interact. energy: -0.192
local terms energy: -159.850983
where:
bonds (distance) C4'-P energy: -26.776
bonds (distance) P-C4' energy: -31.717
flat angles C4'-P-C4' energy: -31.177
flat angles P-C4'-P energy: -19.425
tors. eta vs tors. theta energy: -50.756
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.428 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -546.688055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.688055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.105651 (E_RNA)
where:
Base-Base interactions energy: -395.319
where: short stacking energy: -158.491
Base-Backbone interact. energy: -0.008
local terms energy: -151.778309
where:
bonds (distance) C4'-P energy: -20.530
bonds (distance) P-C4' energy: -21.977
flat angles C4'-P-C4' energy: -35.016
flat angles P-C4'-P energy: -23.501
tors. eta vs tors. theta energy: -50.755
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: 4, replica: 9
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -549.138302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.138302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.510389 (E_RNA)
where:
Base-Base interactions energy: -390.681
where: short stacking energy: -154.963
Base-Backbone interact. energy: -0.000
local terms energy: -158.829127
where:
bonds (distance) C4'-P energy: -23.210
bonds (distance) P-C4' energy: -30.096
flat angles C4'-P-C4' energy: -32.126
flat angles P-C4'-P energy: -23.466
tors. eta vs tors. theta energy: -49.932
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: 2
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -517.777220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.777220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.002911 (E_RNA)
where:
Base-Base interactions energy: -379.923
where: short stacking energy: -147.990
Base-Backbone interact. energy: -0.110
local terms energy: -137.969754
where:
bonds (distance) C4'-P energy: -26.605
bonds (distance) P-C4' energy: -22.427
flat angles C4'-P-C4' energy: -23.942
flat angles P-C4'-P energy: -22.849
tors. eta vs tors. theta energy: -42.147
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -519.624692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.624692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.696444 (E_RNA)
where:
Base-Base interactions energy: -379.049
where: short stacking energy: -147.498
Base-Backbone interact. energy: -0.041
local terms energy: -140.606840
where:
bonds (distance) C4'-P energy: -20.017
bonds (distance) P-C4' energy: -23.586
flat angles C4'-P-C4' energy: -28.274
flat angles P-C4'-P energy: -23.601
tors. eta vs tors. theta energy: -45.130
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: 7, replica: 5
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -502.747586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.747586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.953112 (E_RNA)
where:
Base-Base interactions energy: -369.071
where: short stacking energy: -136.112
Base-Backbone interact. energy: -0.017
local terms energy: -133.864770
where:
bonds (distance) C4'-P energy: -21.851
bonds (distance) P-C4' energy: -21.834
flat angles C4'-P-C4' energy: -29.808
flat angles P-C4'-P energy: -14.779
tors. eta vs tors. theta energy: -45.593
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: 8, replica: 4
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -500.570676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.570676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.033050 (E_RNA)
where:
Base-Base interactions energy: -368.174
where: short stacking energy: -139.683
Base-Backbone interact. energy: 2.974
local terms energy: -135.832741
where:
bonds (distance) C4'-P energy: -27.046
bonds (distance) P-C4' energy: -20.377
flat angles C4'-P-C4' energy: -27.673
flat angles P-C4'-P energy: -16.239
tors. eta vs tors. theta energy: -44.498
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: 226
Temperature: 1.300000
Total energy: -483.424624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.424624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.920789 (E_RNA)
where:
Base-Base interactions energy: -363.275
where: short stacking energy: -136.416
Base-Backbone interact. energy: -0.330
local terms energy: -120.315440
where:
bonds (distance) C4'-P energy: -7.830
bonds (distance) P-C4' energy: -18.861
flat angles C4'-P-C4' energy: -25.547
flat angles P-C4'-P energy: -24.489
tors. eta vs tors. theta energy: -43.588
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: 8
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -493.513650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.513650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.392846 (E_RNA)
where:
Base-Base interactions energy: -353.438
where: short stacking energy: -135.956
Base-Backbone interact. energy: -0.017
local terms energy: -140.937431
where:
bonds (distance) C4'-P energy: -24.850
bonds (distance) P-C4' energy: -18.833
flat angles C4'-P-C4' energy: -26.127
flat angles P-C4'-P energy: -23.373
tors. eta vs tors. theta energy: -47.755
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: 1, replica: 1
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -559.469676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.469676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.665650 (E_RNA)
where:
Base-Base interactions energy: -391.441
where: short stacking energy: -156.418
Base-Backbone interact. energy: -0.002
local terms energy: -168.222387
where:
bonds (distance) C4'-P energy: -28.003
bonds (distance) P-C4' energy: -29.133
flat angles C4'-P-C4' energy: -34.623
flat angles P-C4'-P energy: -26.179
tors. eta vs tors. theta energy: -50.284
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -549.667233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.667233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.986526 (E_RNA)
where:
Base-Base interactions energy: -381.675
where: short stacking energy: -151.543
Base-Backbone interact. energy: -0.055
local terms energy: -168.256683
where:
bonds (distance) C4'-P energy: -29.175
bonds (distance) P-C4' energy: -32.154
flat angles C4'-P-C4' energy: -31.269
flat angles P-C4'-P energy: -25.344
tors. eta vs tors. theta energy: -50.315
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -540.272158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.272158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.538160 (E_RNA)
where:
Base-Base interactions energy: -382.930
where: short stacking energy: -149.783
Base-Backbone interact. energy: -0.079
local terms energy: -157.529343
where:
bonds (distance) C4'-P energy: -27.600
bonds (distance) P-C4' energy: -24.936
flat angles C4'-P-C4' energy: -36.205
flat angles P-C4'-P energy: -22.843
tors. eta vs tors. theta energy: -45.945
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -540.407530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.407530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.420430 (E_RNA)
where:
Base-Base interactions energy: -381.143
where: short stacking energy: -144.690
Base-Backbone interact. energy: -0.524
local terms energy: -158.753697
where:
bonds (distance) C4'-P energy: -29.860
bonds (distance) P-C4' energy: -30.213
flat angles C4'-P-C4' energy: -32.560
flat angles P-C4'-P energy: -22.217
tors. eta vs tors. theta energy: -43.904
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -526.113545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.113545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.300236 (E_RNA)
where:
Base-Base interactions energy: -374.678
where: short stacking energy: -141.071
Base-Backbone interact. energy: -0.074
local terms energy: -151.548121
where:
bonds (distance) C4'-P energy: -27.439
bonds (distance) P-C4' energy: -20.022
flat angles C4'-P-C4' energy: -35.750
flat angles P-C4'-P energy: -25.009
tors. eta vs tors. theta energy: -43.329
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: 6, replica: 6
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -524.690995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.690995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.990000 (E_RNA)
where:
Base-Base interactions energy: -368.927
where: short stacking energy: -135.534
Base-Backbone interact. energy: -0.454
local terms energy: -155.609359
where:
bonds (distance) C4'-P energy: -27.327
bonds (distance) P-C4' energy: -25.741
flat angles C4'-P-C4' energy: -32.151
flat angles P-C4'-P energy: -24.018
tors. eta vs tors. theta energy: -46.373
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -488.622671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.622671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.809304 (E_RNA)
where:
Base-Base interactions energy: -359.658
where: short stacking energy: -140.168
Base-Backbone interact. energy: 0.737
local terms energy: -129.888802
where:
bonds (distance) C4'-P energy: -20.774
bonds (distance) P-C4' energy: -19.283
flat angles C4'-P-C4' energy: -27.047
flat angles P-C4'-P energy: -20.373
tors. eta vs tors. theta energy: -42.411
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: 8, replica: 3
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -492.580181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.580181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.032590 (E_RNA)
where:
Base-Base interactions energy: -357.547
where: short stacking energy: -138.739
Base-Backbone interact. energy: -0.193
local terms energy: -135.292938
where:
bonds (distance) C4'-P energy: -23.957
bonds (distance) P-C4' energy: -22.063
flat angles C4'-P-C4' energy: -24.338
flat angles P-C4'-P energy: -20.215
tors. eta vs tors. theta energy: -44.720
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: 9, replica: 4
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -474.784548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.784548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.038679 (E_RNA)
where:
Base-Base interactions energy: -354.069
where: short stacking energy: -133.176
Base-Backbone interact. energy: 0.976
local terms energy: -124.070632
where:
bonds (distance) C4'-P energy: -20.651
bonds (distance) P-C4' energy: -15.706
flat angles C4'-P-C4' energy: -26.692
flat angles P-C4'-P energy: -20.468
tors. eta vs tors. theta energy: -40.554
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -461.832371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.832371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.023917 (E_RNA)
where:
Base-Base interactions energy: -340.158
where: short stacking energy: -123.959
Base-Backbone interact. energy: -0.226
local terms energy: -121.640433
where:
bonds (distance) C4'-P energy: -6.577
bonds (distance) P-C4' energy: -32.840
flat angles C4'-P-C4' energy: -28.404
flat angles P-C4'-P energy: -13.736
tors. eta vs tors. theta energy: -40.084
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -558.239834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.239834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.488817 (E_RNA)
where:
Base-Base interactions energy: -395.596
where: short stacking energy: -154.228
Base-Backbone interact. energy: -0.033
local terms energy: -162.859774
where:
bonds (distance) C4'-P energy: -28.011
bonds (distance) P-C4' energy: -27.156
flat angles C4'-P-C4' energy: -34.791
flat angles P-C4'-P energy: -23.461
tors. eta vs tors. theta energy: -49.441
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: 2, replica: 1
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -553.235617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.235617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.406142 (E_RNA)
where:
Base-Base interactions energy: -386.279
where: short stacking energy: -150.576
Base-Backbone interact. energy: -0.002
local terms energy: -167.125369
where:
bonds (distance) C4'-P energy: -25.829
bonds (distance) P-C4' energy: -32.637
flat angles C4'-P-C4' energy: -34.267
flat angles P-C4'-P energy: -26.066
tors. eta vs tors. theta energy: -48.327
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: 7
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -540.728114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.728114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.176868 (E_RNA)
where:
Base-Base interactions energy: -390.846
where: short stacking energy: -155.006
Base-Backbone interact. energy: -0.007
local terms energy: -151.391593
where:
bonds (distance) C4'-P energy: -27.823
bonds (distance) P-C4' energy: -27.321
flat angles C4'-P-C4' energy: -31.618
flat angles P-C4'-P energy: -19.633
tors. eta vs tors. theta energy: -44.997
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -536.278497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.278497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.676498 (E_RNA)
where:
Base-Base interactions energy: -380.472
where: short stacking energy: -147.985
Base-Backbone interact. energy: -0.001
local terms energy: -156.304399
where:
bonds (distance) C4'-P energy: -27.969
bonds (distance) P-C4' energy: -27.109
flat angles C4'-P-C4' energy: -28.975
flat angles P-C4'-P energy: -22.354
tors. eta vs tors. theta energy: -49.897
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -520.323579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.323579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.604881 (E_RNA)
where:
Base-Base interactions energy: -366.317
where: short stacking energy: -139.455
Base-Backbone interact. energy: -0.783
local terms energy: -153.504866
where:
bonds (distance) C4'-P energy: -25.817
bonds (distance) P-C4' energy: -30.804
flat angles C4'-P-C4' energy: -32.130
flat angles P-C4'-P energy: -20.984
tors. eta vs tors. theta energy: -43.771
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: 2
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -512.688631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.688631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.891900 (E_RNA)
where:
Base-Base interactions energy: -361.439
where: short stacking energy: -132.351
Base-Backbone interact. energy: -0.044
local terms energy: -151.409624
where:
bonds (distance) C4'-P energy: -25.031
bonds (distance) P-C4' energy: -27.966
flat angles C4'-P-C4' energy: -33.342
flat angles P-C4'-P energy: -25.189
tors. eta vs tors. theta energy: -39.882
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: 7, replica: 3
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -505.290673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.290673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.496985 (E_RNA)
where:
Base-Base interactions energy: -366.167
where: short stacking energy: -135.219
Base-Backbone interact. energy: -0.724
local terms energy: -138.606644
where:
bonds (distance) C4'-P energy: -24.134
bonds (distance) P-C4' energy: -23.535
flat angles C4'-P-C4' energy: -24.259
flat angles P-C4'-P energy: -20.577
tors. eta vs tors. theta energy: -46.101
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: 8, replica: 5
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -484.856752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.856752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.084316 (E_RNA)
where:
Base-Base interactions energy: -351.685
where: short stacking energy: -135.847
Base-Backbone interact. energy: 2.442
local terms energy: -135.842224
where:
bonds (distance) C4'-P energy: -23.388
bonds (distance) P-C4' energy: -22.972
flat angles C4'-P-C4' energy: -24.062
flat angles P-C4'-P energy: -20.010
tors. eta vs tors. theta energy: -45.411
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -500.049082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.049082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.176703 (E_RNA)
where:
Base-Base interactions energy: -347.399
where: short stacking energy: -128.950
Base-Backbone interact. energy: -0.204
local terms energy: -152.573571
where:
bonds (distance) C4'-P energy: -25.845
bonds (distance) P-C4' energy: -25.909
flat angles C4'-P-C4' energy: -32.599
flat angles P-C4'-P energy: -25.431
tors. eta vs tors. theta energy: -42.789
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: 10, replica: 8
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -478.830186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.830186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.263524 (E_RNA)
where:
Base-Base interactions energy: -349.685
where: short stacking energy: -133.623
Base-Backbone interact. energy: -0.107
local terms energy: -129.471804
where:
bonds (distance) C4'-P energy: -22.720
bonds (distance) P-C4' energy: -16.461
flat angles C4'-P-C4' energy: -28.707
flat angles P-C4'-P energy: -19.038
tors. eta vs tors. theta energy: -42.545
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: 1, replica: 10
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -561.821842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.821842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.098850 (E_RNA)
where:
Base-Base interactions energy: -396.501
where: short stacking energy: -158.590
Base-Backbone interact. energy: -0.006
local terms energy: -165.592466
where:
bonds (distance) C4'-P energy: -27.779
bonds (distance) P-C4' energy: -28.456
flat angles C4'-P-C4' energy: -32.055
flat angles P-C4'-P energy: -26.327
tors. eta vs tors. theta energy: -50.975
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: 1
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -558.775773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.775773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.789145 (E_RNA)
where:
Base-Base interactions energy: -396.439
where: short stacking energy: -153.059
Base-Backbone interact. energy: -0.001
local terms energy: -163.199462
where:
bonds (distance) C4'-P energy: -29.442
bonds (distance) P-C4' energy: -26.064
flat angles C4'-P-C4' energy: -32.885
flat angles P-C4'-P energy: -23.864
tors. eta vs tors. theta energy: -50.945
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -537.824723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.824723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.863968 (E_RNA)
where:
Base-Base interactions energy: -391.432
where: short stacking energy: -155.609
Base-Backbone interact. energy: -0.002
local terms energy: -146.430325
where:
bonds (distance) C4'-P energy: -17.680
bonds (distance) P-C4' energy: -24.034
flat angles C4'-P-C4' energy: -32.119
flat angles P-C4'-P energy: -23.967
tors. eta vs tors. theta energy: -48.630
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -534.795557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.795557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.012492 (E_RNA)
where:
Base-Base interactions energy: -384.521
where: short stacking energy: -149.450
Base-Backbone interact. energy: -0.080
local terms energy: -150.411946
where:
bonds (distance) C4'-P energy: -22.783
bonds (distance) P-C4' energy: -24.658
flat angles C4'-P-C4' energy: -33.186
flat angles P-C4'-P energy: -23.098
tors. eta vs tors. theta energy: -46.687
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: 6
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -525.327143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.327143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.580963 (E_RNA)
where:
Base-Base interactions energy: -363.814
where: short stacking energy: -134.477
Base-Backbone interact. energy: -0.406
local terms energy: -163.143117
where:
bonds (distance) C4'-P energy: -25.146
bonds (distance) P-C4' energy: -31.542
flat angles C4'-P-C4' energy: -36.506
flat angles P-C4'-P energy: -24.014
tors. eta vs tors. theta energy: -45.935
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -520.452085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.452085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.679112 (E_RNA)
where:
Base-Base interactions energy: -364.633
where: short stacking energy: -135.332
Base-Backbone interact. energy: -0.000
local terms energy: -156.697415
where:
bonds (distance) C4'-P energy: -28.131
bonds (distance) P-C4' energy: -23.631
flat angles C4'-P-C4' energy: -32.771
flat angles P-C4'-P energy: -24.467
tors. eta vs tors. theta energy: -47.697
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -500.059936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.059936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.629544 (E_RNA)
where:
Base-Base interactions energy: -352.121
where: short stacking energy: -133.702
Base-Backbone interact. energy: -0.002
local terms energy: -148.506559
where:
bonds (distance) C4'-P energy: -29.718
bonds (distance) P-C4' energy: -26.504
flat angles C4'-P-C4' energy: -33.678
flat angles P-C4'-P energy: -15.588
tors. eta vs tors. theta energy: -43.019
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: 4
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -498.308880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.308880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.775444 (E_RNA)
where:
Base-Base interactions energy: -358.719
where: short stacking energy: -137.940
Base-Backbone interact. energy: -0.100
local terms energy: -140.005894
where:
bonds (distance) C4'-P energy: -25.639
bonds (distance) P-C4' energy: -19.606
flat angles C4'-P-C4' energy: -29.600
flat angles P-C4'-P energy: -22.464
tors. eta vs tors. theta energy: -42.697
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -488.608354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.608354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.868991 (E_RNA)
where:
Base-Base interactions energy: -364.961
where: short stacking energy: -133.344
Base-Backbone interact. energy: -0.002
local terms energy: -124.670817
where:
bonds (distance) C4'-P energy: -8.860
bonds (distance) P-C4' energy: -24.664
flat angles C4'-P-C4' energy: -27.632
flat angles P-C4'-P energy: -21.917
tors. eta vs tors. theta energy: -41.598
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -479.572284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.572284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.027907 (E_RNA)
where:
Base-Base interactions energy: -334.750
where: short stacking energy: -133.266
Base-Backbone interact. energy: -0.467
local terms energy: -145.862945
where:
bonds (distance) C4'-P energy: -25.424
bonds (distance) P-C4' energy: -27.821
flat angles C4'-P-C4' energy: -28.739
flat angles P-C4'-P energy: -23.389
tors. eta vs tors. theta energy: -40.491
Dist. restrs. and SS energy: 1.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -555.267037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.267037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.374284 (E_RNA)
where:
Base-Base interactions energy: -393.320
where: short stacking energy: -156.755
Base-Backbone interact. energy: -0.002
local terms energy: -162.052704
where:
bonds (distance) C4'-P energy: -28.533
bonds (distance) P-C4' energy: -32.503
flat angles C4'-P-C4' energy: -31.549
flat angles P-C4'-P energy: -23.759
tors. eta vs tors. theta energy: -45.709
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: 10
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -550.386250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.386250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.898355 (E_RNA)
where:
Base-Base interactions energy: -390.381
where: short stacking energy: -153.154
Base-Backbone interact. energy: -0.020
local terms energy: -160.497975
where:
bonds (distance) C4'-P energy: -28.537
bonds (distance) P-C4' energy: -24.886
flat angles C4'-P-C4' energy: -31.494
flat angles P-C4'-P energy: -24.212
tors. eta vs tors. theta energy: -51.369
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: 3, replica: 9
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -552.125674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.125674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.534370 (E_RNA)
where:
Base-Base interactions energy: -387.072
where: short stacking energy: -151.738
Base-Backbone interact. energy: -0.003
local terms energy: -165.459563
where:
bonds (distance) C4'-P energy: -27.713
bonds (distance) P-C4' energy: -29.674
flat angles C4'-P-C4' energy: -33.203
flat angles P-C4'-P energy: -26.128
tors. eta vs tors. theta energy: -48.740
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: 7
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -528.271531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.271531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.516860 (E_RNA)
where:
Base-Base interactions energy: -373.010
where: short stacking energy: -141.423
Base-Backbone interact. energy: -0.462
local terms energy: -155.430638
where:
bonds (distance) C4'-P energy: -21.534
bonds (distance) P-C4' energy: -29.928
flat angles C4'-P-C4' energy: -33.024
flat angles P-C4'-P energy: -25.360
tors. eta vs tors. theta energy: -45.585
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -516.362327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.362327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.878990 (E_RNA)
where:
Base-Base interactions energy: -379.683
where: short stacking energy: -141.280
Base-Backbone interact. energy: -0.003
local terms energy: -137.193456
where:
bonds (distance) C4'-P energy: -23.565
bonds (distance) P-C4' energy: -24.631
flat angles C4'-P-C4' energy: -21.252
flat angles P-C4'-P energy: -19.305
tors. eta vs tors. theta energy: -48.440
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -517.378755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.378755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.838306 (E_RNA)
where:
Base-Base interactions energy: -377.180
where: short stacking energy: -145.453
Base-Backbone interact. energy: -0.001
local terms energy: -140.658098
where:
bonds (distance) C4'-P energy: -21.473
bonds (distance) P-C4' energy: -20.123
flat angles C4'-P-C4' energy: -31.862
flat angles P-C4'-P energy: -22.033
tors. eta vs tors. theta energy: -45.167
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: 2
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -512.110840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.110840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.284076 (E_RNA)
where:
Base-Base interactions energy: -367.482
where: short stacking energy: -135.739
Base-Backbone interact. energy: -0.065
local terms energy: -144.737361
where:
bonds (distance) C4'-P energy: -24.407
bonds (distance) P-C4' energy: -21.797
flat angles C4'-P-C4' energy: -31.682
flat angles P-C4'-P energy: -24.877
tors. eta vs tors. theta energy: -41.975
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: 8, replica: 4
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -498.386783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.386783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.835865 (E_RNA)
where:
Base-Base interactions energy: -357.533
where: short stacking energy: -132.042
Base-Backbone interact. energy: -0.002
local terms energy: -141.300478
where:
bonds (distance) C4'-P energy: -24.941
bonds (distance) P-C4' energy: -26.233
flat angles C4'-P-C4' energy: -25.675
flat angles P-C4'-P energy: -21.343
tors. eta vs tors. theta energy: -43.109
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: 8
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -489.869976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.869976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.925991 (E_RNA)
where:
Base-Base interactions energy: -355.665
where: short stacking energy: -134.586
Base-Backbone interact. energy: -0.002
local terms energy: -137.401009
where:
bonds (distance) C4'-P energy: -18.842
bonds (distance) P-C4' energy: -21.789
flat angles C4'-P-C4' energy: -30.754
flat angles P-C4'-P energy: -21.005
tors. eta vs tors. theta energy: -45.010
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.142 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -490.605173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.605173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.819249 (E_RNA)
where:
Base-Base interactions energy: -349.676
where: short stacking energy: -127.048
Base-Backbone interact. energy: -0.001
local terms energy: -141.141890
where:
bonds (distance) C4'-P energy: -25.137
bonds (distance) P-C4' energy: -20.162
flat angles C4'-P-C4' energy: -30.829
flat angles P-C4'-P energy: -21.589
tors. eta vs tors. theta energy: -43.425
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: 1, replica: 1
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -557.123239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.123239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.302402 (E_RNA)
where:
Base-Base interactions energy: -398.610
where: short stacking energy: -154.269
Base-Backbone interact. energy: -0.003
local terms energy: -158.690287
where:
bonds (distance) C4'-P energy: -29.762
bonds (distance) P-C4' energy: -27.351
flat angles C4'-P-C4' energy: -31.365
flat angles P-C4'-P energy: -22.463
tors. eta vs tors. theta energy: -47.749
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: 231
Temperature: 0.950000
Total energy: -550.549349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.549349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.876591 (E_RNA)
where:
Base-Base interactions energy: -391.314
where: short stacking energy: -152.981
Base-Backbone interact. energy: -0.006
local terms energy: -159.556383
where:
bonds (distance) C4'-P energy: -24.809
bonds (distance) P-C4' energy: -27.789
flat angles C4'-P-C4' energy: -35.140
flat angles P-C4'-P energy: -24.505
tors. eta vs tors. theta energy: -47.313
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: 9
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -548.053379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.053379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.531701 (E_RNA)
where:
Base-Base interactions energy: -392.225
where: short stacking energy: -152.104
Base-Backbone interact. energy: -0.000
local terms energy: -156.306483
where:
bonds (distance) C4'-P energy: -19.138
bonds (distance) P-C4' energy: -33.329
flat angles C4'-P-C4' energy: -31.924
flat angles P-C4'-P energy: -22.568
tors. eta vs tors. theta energy: -49.347
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: 4, replica: 3
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -526.718175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.718175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.178714 (E_RNA)
where:
Base-Base interactions energy: -369.497
where: short stacking energy: -140.792
Base-Backbone interact. energy: -0.440
local terms energy: -157.240967
where:
bonds (distance) C4'-P energy: -29.328
bonds (distance) P-C4' energy: -33.981
flat angles C4'-P-C4' energy: -24.177
flat angles P-C4'-P energy: -23.445
tors. eta vs tors. theta energy: -46.311
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -525.952046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.952046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.097615 (E_RNA)
where:
Base-Base interactions energy: -372.035
where: short stacking energy: -143.217
Base-Backbone interact. energy: -0.005
local terms energy: -154.214186
where:
bonds (distance) C4'-P energy: -26.762
bonds (distance) P-C4' energy: -24.903
flat angles C4'-P-C4' energy: -33.626
flat angles P-C4'-P energy: -24.417
tors. eta vs tors. theta energy: -44.506
Dist. restrs. and SS energy: 0.146 (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: 2
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -507.329743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.329743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.894660 (E_RNA)
where:
Base-Base interactions energy: -365.809
where: short stacking energy: -140.456
Base-Backbone interact. energy: -0.016
local terms energy: -142.070106
where:
bonds (distance) C4'-P energy: -26.879
bonds (distance) P-C4' energy: -27.552
flat angles C4'-P-C4' energy: -24.028
flat angles P-C4'-P energy: -21.626
tors. eta vs tors. theta energy: -41.985
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -508.227322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.227322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.252661 (E_RNA)
where:
Base-Base interactions energy: -368.507
where: short stacking energy: -140.666
Base-Backbone interact. energy: 0.316
local terms energy: -141.061127
where:
bonds (distance) C4'-P energy: -23.381
bonds (distance) P-C4' energy: -23.878
flat angles C4'-P-C4' energy: -29.119
flat angles P-C4'-P energy: -22.733
tors. eta vs tors. theta energy: -41.949
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: 8, replica: 8
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -508.197729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.197729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.303157 (E_RNA)
where:
Base-Base interactions energy: -364.858
where: short stacking energy: -139.058
Base-Backbone interact. energy: -0.006
local terms energy: -144.765761
where:
bonds (distance) C4'-P energy: -20.861
bonds (distance) P-C4' energy: -28.205
flat angles C4'-P-C4' energy: -29.317
flat angles P-C4'-P energy: -19.037
tors. eta vs tors. theta energy: -47.346
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -504.317541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.317541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.623309 (E_RNA)
where:
Base-Base interactions energy: -354.808
where: short stacking energy: -134.057
Base-Backbone interact. energy: -0.003
local terms energy: -149.811808
where:
bonds (distance) C4'-P energy: -20.028
bonds (distance) P-C4' energy: -28.102
flat angles C4'-P-C4' energy: -33.019
flat angles P-C4'-P energy: -21.597
tors. eta vs tors. theta energy: -47.065
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: 10, replica: 5
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -501.574129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.574129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.155497 (E_RNA)
where:
Base-Base interactions energy: -365.639
where: short stacking energy: -138.888
Base-Backbone interact. energy: -0.001
local terms energy: -136.515519
where:
bonds (distance) C4'-P energy: -15.662
bonds (distance) P-C4' energy: -27.779
flat angles C4'-P-C4' energy: -29.466
flat angles P-C4'-P energy: -15.770
tors. eta vs tors. theta energy: -47.838
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: 10
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -562.072971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.072971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.240008 (E_RNA)
where:
Base-Base interactions energy: -401.312
where: short stacking energy: -156.194
Base-Backbone interact. energy: -0.260
local terms energy: -160.667326
where:
bonds (distance) C4'-P energy: -24.447
bonds (distance) P-C4' energy: -24.994
flat angles C4'-P-C4' energy: -35.809
flat angles P-C4'-P energy: -26.229
tors. eta vs tors. theta energy: -49.190
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: 1
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -548.543978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.543978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.657297 (E_RNA)
where:
Base-Base interactions energy: -389.406
where: short stacking energy: -157.221
Base-Backbone interact. energy: -0.159
local terms energy: -159.093162
where:
bonds (distance) C4'-P energy: -24.567
bonds (distance) P-C4' energy: -31.132
flat angles C4'-P-C4' energy: -29.484
flat angles P-C4'-P energy: -25.575
tors. eta vs tors. theta energy: -48.336
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: 3
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -552.118314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.118314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.343831 (E_RNA)
where:
Base-Base interactions energy: -387.579
where: short stacking energy: -151.948
Base-Backbone interact. energy: -0.283
local terms energy: -164.481886
where:
bonds (distance) C4'-P energy: -27.767
bonds (distance) P-C4' energy: -28.212
flat angles C4'-P-C4' energy: -33.558
flat angles P-C4'-P energy: -24.232
tors. eta vs tors. theta energy: -50.714
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: 9
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -547.497042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.497042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.640990 (E_RNA)
where:
Base-Base interactions energy: -397.003
where: short stacking energy: -155.100
Base-Backbone interact. energy: -0.004
local terms energy: -150.633911
where:
bonds (distance) C4'-P energy: -26.002
bonds (distance) P-C4' energy: -20.133
flat angles C4'-P-C4' energy: -33.033
flat angles P-C4'-P energy: -24.836
tors. eta vs tors. theta energy: -46.630
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -525.852492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.852492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.137610 (E_RNA)
where:
Base-Base interactions energy: -366.021
where: short stacking energy: -139.967
Base-Backbone interact. energy: -0.618
local terms energy: -159.498835
where:
bonds (distance) C4'-P energy: -28.843
bonds (distance) P-C4' energy: -31.906
flat angles C4'-P-C4' energy: -30.751
flat angles P-C4'-P energy: -20.621
tors. eta vs tors. theta energy: -47.378
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: 7
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -522.584888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.584888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.870263 (E_RNA)
where:
Base-Base interactions energy: -374.536
where: short stacking energy: -139.435
Base-Backbone interact. energy: -0.201
local terms energy: -148.133067
where:
bonds (distance) C4'-P energy: -26.794
bonds (distance) P-C4' energy: -25.846
flat angles C4'-P-C4' energy: -29.793
flat angles P-C4'-P energy: -21.959
tors. eta vs tors. theta energy: -43.742
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: 7, replica: 6
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -516.825752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.825752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.113101 (E_RNA)
where:
Base-Base interactions energy: -369.182
where: short stacking energy: -140.002
Base-Backbone interact. energy: -0.073
local terms energy: -147.858122
where:
bonds (distance) C4'-P energy: -26.396
bonds (distance) P-C4' energy: -30.995
flat angles C4'-P-C4' energy: -28.020
flat angles P-C4'-P energy: -21.444
tors. eta vs tors. theta energy: -41.003
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: 8, replica: 8
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -505.858339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.858339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.086374 (E_RNA)
where:
Base-Base interactions energy: -368.852
where: short stacking energy: -133.373
Base-Backbone interact. energy: -0.125
local terms energy: -138.043034
where:
bonds (distance) C4'-P energy: -20.639
bonds (distance) P-C4' energy: -29.944
flat angles C4'-P-C4' energy: -28.868
flat angles P-C4'-P energy: -12.454
tors. eta vs tors. theta energy: -46.139
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -502.326708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.326708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.122974 (E_RNA)
where:
Base-Base interactions energy: -348.541
where: short stacking energy: -136.155
Base-Backbone interact. energy: -0.579
local terms energy: -154.002352
where:
bonds (distance) C4'-P energy: -26.534
bonds (distance) P-C4' energy: -31.943
flat angles C4'-P-C4' energy: -24.272
flat angles P-C4'-P energy: -22.315
tors. eta vs tors. theta energy: -48.937
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: 5
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -477.417380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.417380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.774553 (E_RNA)
where:
Base-Base interactions energy: -346.412
where: short stacking energy: -136.920
Base-Backbone interact. energy: -0.031
local terms energy: -132.331354
where:
bonds (distance) C4'-P energy: -19.045
bonds (distance) P-C4' energy: -25.076
flat angles C4'-P-C4' energy: -21.838
flat angles P-C4'-P energy: -20.799
tors. eta vs tors. theta energy: -45.574
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: 1, replica: 10
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -558.344936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.344936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.599661 (E_RNA)
where:
Base-Base interactions energy: -391.461
where: short stacking energy: -150.718
Base-Backbone interact. energy: -0.002
local terms energy: -167.137478
where:
bonds (distance) C4'-P energy: -28.922
bonds (distance) P-C4' energy: -29.219
flat angles C4'-P-C4' energy: -32.756
flat angles P-C4'-P energy: -26.128
tors. eta vs tors. theta energy: -50.112
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: 2, replica: 3
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -559.357582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.357582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.548197 (E_RNA)
where:
Base-Base interactions energy: -395.526
where: short stacking energy: -159.082
Base-Backbone interact. energy: -0.585
local terms energy: -163.437281
where:
bonds (distance) C4'-P energy: -24.399
bonds (distance) P-C4' energy: -35.051
flat angles C4'-P-C4' energy: -31.207
flat angles P-C4'-P energy: -23.532
tors. eta vs tors. theta energy: -49.248
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: 3, replica: 1
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -537.997700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.997700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.149977 (E_RNA)
where:
Base-Base interactions energy: -387.720
where: short stacking energy: -150.324
Base-Backbone interact. energy: -0.002
local terms energy: -150.428226
where:
bonds (distance) C4'-P energy: -27.775
bonds (distance) P-C4' energy: -23.401
flat angles C4'-P-C4' energy: -31.200
flat angles P-C4'-P energy: -22.699
tors. eta vs tors. theta energy: -45.353
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: 4, replica: 2
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -526.710546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.710546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.979010 (E_RNA)
where:
Base-Base interactions energy: -374.503
where: short stacking energy: -145.553
Base-Backbone interact. energy: -0.001
local terms energy: -153.124175
where:
bonds (distance) C4'-P energy: -28.883
bonds (distance) P-C4' energy: -30.477
flat angles C4'-P-C4' energy: -33.096
flat angles P-C4'-P energy: -16.566
tors. eta vs tors. theta energy: -44.102
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -529.053895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.053895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.411044 (E_RNA)
where:
Base-Base interactions energy: -375.236
where: short stacking energy: -144.766
Base-Backbone interact. energy: -0.215
local terms energy: -154.947548
where:
bonds (distance) C4'-P energy: -24.276
bonds (distance) P-C4' energy: -27.081
flat angles C4'-P-C4' energy: -32.908
flat angles P-C4'-P energy: -23.013
tors. eta vs tors. theta energy: -47.669
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -510.901913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.901913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.051812 (E_RNA)
where:
Base-Base interactions energy: -365.640
where: short stacking energy: -135.588
Base-Backbone interact. energy: -0.025
local terms energy: -145.386547
where:
bonds (distance) C4'-P energy: -19.701
bonds (distance) P-C4' energy: -28.558
flat angles C4'-P-C4' energy: -29.744
flat angles P-C4'-P energy: -23.909
tors. eta vs tors. theta energy: -43.474
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: 7, replica: 7
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -511.617974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.617974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.831711 (E_RNA)
where:
Base-Base interactions energy: -364.393
where: short stacking energy: -135.577
Base-Backbone interact. energy: -1.144
local terms energy: -146.294938
where:
bonds (distance) C4'-P energy: -16.916
bonds (distance) P-C4' energy: -28.735
flat angles C4'-P-C4' energy: -30.880
flat angles P-C4'-P energy: -22.744
tors. eta vs tors. theta energy: -47.020
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: 8, replica: 8
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -500.056035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.056035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.446072 (E_RNA)
where:
Base-Base interactions energy: -355.852
where: short stacking energy: -140.394
Base-Backbone interact. energy: -0.024
local terms energy: -144.570086
where:
bonds (distance) C4'-P energy: -26.938
bonds (distance) P-C4' energy: -27.345
flat angles C4'-P-C4' energy: -25.664
flat angles P-C4'-P energy: -20.316
tors. eta vs tors. theta energy: -44.306
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: 4
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -498.883639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.883639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.245826 (E_RNA)
where:
Base-Base interactions energy: -368.312
where: short stacking energy: -140.659
Base-Backbone interact. energy: -0.058
local terms energy: -130.875930
where:
bonds (distance) C4'-P energy: -17.430
bonds (distance) P-C4' energy: -18.672
flat angles C4'-P-C4' energy: -31.440
flat angles P-C4'-P energy: -21.772
tors. eta vs tors. theta energy: -41.562
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: 10, replica: 5
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -486.471348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.471348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.845329 (E_RNA)
where:
Base-Base interactions energy: -353.573
where: short stacking energy: -128.352
Base-Backbone interact. energy: -0.286
local terms energy: -134.182321
where:
bonds (distance) C4'-P energy: -21.284
bonds (distance) P-C4' energy: -28.317
flat angles C4'-P-C4' energy: -24.495
flat angles P-C4'-P energy: -17.786
tors. eta vs tors. theta energy: -42.301
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -567.738953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.738953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.830277 (E_RNA)
where:
Base-Base interactions energy: -406.849
where: short stacking energy: -162.058
Base-Backbone interact. energy: -0.003
local terms energy: -160.978282
where:
bonds (distance) C4'-P energy: -24.757
bonds (distance) P-C4' energy: -30.992
flat angles C4'-P-C4' energy: -30.049
flat angles P-C4'-P energy: -25.552
tors. eta vs tors. theta energy: -49.628
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: 10
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -546.308179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.308179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.437344 (E_RNA)
where:
Base-Base interactions energy: -392.697
where: short stacking energy: -144.654
Base-Backbone interact. energy: -0.322
local terms energy: -153.418126
where:
bonds (distance) C4'-P energy: -30.582
bonds (distance) P-C4' energy: -26.675
flat angles C4'-P-C4' energy: -30.016
flat angles P-C4'-P energy: -20.999
tors. eta vs tors. theta energy: -45.145
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -531.590378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.590378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.839593 (E_RNA)
where:
Base-Base interactions energy: -384.225
where: short stacking energy: -147.054
Base-Backbone interact. energy: -0.006
local terms energy: -147.608450
where:
bonds (distance) C4'-P energy: -26.522
bonds (distance) P-C4' energy: -22.637
flat angles C4'-P-C4' energy: -30.911
flat angles P-C4'-P energy: -19.030
tors. eta vs tors. theta energy: -48.508
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: 4, replica: 2
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -542.057849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.057849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.443357 (E_RNA)
where:
Base-Base interactions energy: -387.116
where: short stacking energy: -148.029
Base-Backbone interact. energy: 1.256
local terms energy: -156.583157
where:
bonds (distance) C4'-P energy: -26.968
bonds (distance) P-C4' energy: -23.120
flat angles C4'-P-C4' energy: -30.977
flat angles P-C4'-P energy: -27.222
tors. eta vs tors. theta energy: -48.297
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: 234
Temperature: 1.100000
Total energy: -530.102916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.102916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.426878 (E_RNA)
where:
Base-Base interactions energy: -371.859
where: short stacking energy: -142.770
Base-Backbone interact. energy: -0.138
local terms energy: -158.430075
where:
bonds (distance) C4'-P energy: -23.820
bonds (distance) P-C4' energy: -31.757
flat angles C4'-P-C4' energy: -32.637
flat angles P-C4'-P energy: -23.521
tors. eta vs tors. theta energy: -46.695
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -510.344236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.344236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.336800 (E_RNA)
where:
Base-Base interactions energy: -364.931
where: short stacking energy: -139.443
Base-Backbone interact. energy: -0.317
local terms energy: -146.089203
where:
bonds (distance) C4'-P energy: -29.647
bonds (distance) P-C4' energy: -18.500
flat angles C4'-P-C4' energy: -29.216
flat angles P-C4'-P energy: -23.744
tors. eta vs tors. theta energy: -44.983
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -505.332902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.332902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.846279 (E_RNA)
where:
Base-Base interactions energy: -362.272
where: short stacking energy: -142.513
Base-Backbone interact. energy: -0.156
local terms energy: -143.418505
where:
bonds (distance) C4'-P energy: -27.759
bonds (distance) P-C4' energy: -26.327
flat angles C4'-P-C4' energy: -28.549
flat angles P-C4'-P energy: -16.914
tors. eta vs tors. theta energy: -43.870
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -491.773960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.773960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.308752 (E_RNA)
where:
Base-Base interactions energy: -349.139
where: short stacking energy: -128.311
Base-Backbone interact. energy: -0.006
local terms energy: -143.626934
where:
bonds (distance) C4'-P energy: -26.675
bonds (distance) P-C4' energy: -24.588
flat angles C4'-P-C4' energy: -31.663
flat angles P-C4'-P energy: -17.748
tors. eta vs tors. theta energy: -42.953
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -504.853902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.853902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.315784 (E_RNA)
where:
Base-Base interactions energy: -354.379
where: short stacking energy: -142.836
Base-Backbone interact. energy: -0.013
local terms energy: -151.923493
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.594
flat angles C4'-P-C4' energy: -32.181
flat angles P-C4'-P energy: -27.697
tors. eta vs tors. theta energy: -45.134
Dist. restrs. and SS energy: 1.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -493.274207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.274207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.674955 (E_RNA)
where:
Base-Base interactions energy: -357.077
where: short stacking energy: -137.513
Base-Backbone interact. energy: -0.006
local terms energy: -136.747533
where:
bonds (distance) C4'-P energy: -14.985
bonds (distance) P-C4' energy: -27.474
flat angles C4'-P-C4' energy: -29.818
flat angles P-C4'-P energy: -19.419
tors. eta vs tors. theta energy: -45.051
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -553.360569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.360569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.747730 (E_RNA)
where:
Base-Base interactions energy: -395.374
where: short stacking energy: -159.070
Base-Backbone interact. energy: -0.026
local terms energy: -158.348254
where:
bonds (distance) C4'-P energy: -26.709
bonds (distance) P-C4' energy: -28.215
flat angles C4'-P-C4' energy: -29.714
flat angles P-C4'-P energy: -24.240
tors. eta vs tors. theta energy: -49.470
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -545.197934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.197934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.497639 (E_RNA)
where:
Base-Base interactions energy: -388.491
where: short stacking energy: -151.300
Base-Backbone interact. energy: -0.322
local terms energy: -156.684552
where:
bonds (distance) C4'-P energy: -29.566
bonds (distance) P-C4' energy: -28.783
flat angles C4'-P-C4' energy: -30.277
flat angles P-C4'-P energy: -21.471
tors. eta vs tors. theta energy: -46.587
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -541.925709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.925709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.312735 (E_RNA)
where:
Base-Base interactions energy: -386.334
where: short stacking energy: -150.705
Base-Backbone interact. energy: -0.047
local terms energy: -155.931491
where:
bonds (distance) C4'-P energy: -21.390
bonds (distance) P-C4' energy: -32.122
flat angles C4'-P-C4' energy: -31.444
flat angles P-C4'-P energy: -23.496
tors. eta vs tors. theta energy: -47.480
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: 9
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -534.478091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.478091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.011407 (E_RNA)
where:
Base-Base interactions energy: -381.802
where: short stacking energy: -150.051
Base-Backbone interact. energy: -0.093
local terms energy: -155.570036
where:
bonds (distance) C4'-P energy: -30.757
bonds (distance) P-C4' energy: -30.918
flat angles C4'-P-C4' energy: -25.911
flat angles P-C4'-P energy: -22.418
tors. eta vs tors. theta energy: -45.566
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.454 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -523.611943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.611943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.034627 (E_RNA)
where:
Base-Base interactions energy: -375.397
where: short stacking energy: -142.167
Base-Backbone interact. energy: 0.899
local terms energy: -150.547203
where:
bonds (distance) C4'-P energy: -27.696
bonds (distance) P-C4' energy: -28.691
flat angles C4'-P-C4' energy: -26.732
flat angles P-C4'-P energy: -22.357
tors. eta vs tors. theta energy: -45.072
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -511.385686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.385686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.456646 (E_RNA)
where:
Base-Base interactions energy: -372.372
where: short stacking energy: -144.998
Base-Backbone interact. energy: -0.096
local terms energy: -138.988346
where:
bonds (distance) C4'-P energy: -19.721
bonds (distance) P-C4' energy: -27.605
flat angles C4'-P-C4' energy: -25.085
flat angles P-C4'-P energy: -21.620
tors. eta vs tors. theta energy: -44.958
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: 7, replica: 8
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -504.711926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.711926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.002926 (E_RNA)
where:
Base-Base interactions energy: -360.476
where: short stacking energy: -130.305
Base-Backbone interact. energy: -0.721
local terms energy: -143.805836
where:
bonds (distance) C4'-P energy: -26.367
bonds (distance) P-C4' energy: -28.582
flat angles C4'-P-C4' energy: -30.541
flat angles P-C4'-P energy: -17.259
tors. eta vs tors. theta energy: -41.056
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: 8, replica: 4
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -508.202336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.202336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.556181 (E_RNA)
where:
Base-Base interactions energy: -366.856
where: short stacking energy: -136.398
Base-Backbone interact. energy: -0.060
local terms energy: -141.641067
where:
bonds (distance) C4'-P energy: -22.906
bonds (distance) P-C4' energy: -25.654
flat angles C4'-P-C4' energy: -28.152
flat angles P-C4'-P energy: -21.527
tors. eta vs tors. theta energy: -43.403
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: 9, replica: 7
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -492.241838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.241838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.461324 (E_RNA)
where:
Base-Base interactions energy: -359.312
where: short stacking energy: -130.015
Base-Backbone interact. energy: -0.176
local terms energy: -132.972763
where:
bonds (distance) C4'-P energy: -23.423
bonds (distance) P-C4' energy: -16.140
flat angles C4'-P-C4' energy: -24.615
flat angles P-C4'-P energy: -21.678
tors. eta vs tors. theta energy: -47.118
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: 10, replica: 5
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -484.593304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.593304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.556643 (E_RNA)
where:
Base-Base interactions energy: -352.442
where: short stacking energy: -132.584
Base-Backbone interact. energy: -0.053
local terms energy: -133.220604
where:
bonds (distance) C4'-P energy: -27.834
bonds (distance) P-C4' energy: -17.459
flat angles C4'-P-C4' energy: -25.397
flat angles P-C4'-P energy: -17.666
tors. eta vs tors. theta energy: -44.865
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -548.618924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.618924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.757892 (E_RNA)
where:
Base-Base interactions energy: -392.251
where: short stacking energy: -152.015
Base-Backbone interact. energy: -0.007
local terms energy: -156.498925
where:
bonds (distance) C4'-P energy: -21.779
bonds (distance) P-C4' energy: -30.633
flat angles C4'-P-C4' energy: -31.304
flat angles P-C4'-P energy: -25.123
tors. eta vs tors. theta energy: -47.659
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: 2, replica: 3
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -555.592044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.592044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.737179 (E_RNA)
where:
Base-Base interactions energy: -388.847
where: short stacking energy: -147.517
Base-Backbone interact. energy: -0.290
local terms energy: -166.600177
where:
bonds (distance) C4'-P energy: -27.446
bonds (distance) P-C4' energy: -28.811
flat angles C4'-P-C4' energy: -37.593
flat angles P-C4'-P energy: -23.017
tors. eta vs tors. theta energy: -49.734
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: 3, replica: 9
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -543.896793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.896793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.104318 (E_RNA)
where:
Base-Base interactions energy: -388.976
where: short stacking energy: -153.756
Base-Backbone interact. energy: -0.864
local terms energy: -154.264232
where:
bonds (distance) C4'-P energy: -26.454
bonds (distance) P-C4' energy: -24.344
flat angles C4'-P-C4' energy: -30.338
flat angles P-C4'-P energy: -23.908
tors. eta vs tors. theta energy: -49.220
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -525.769287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.769287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.021024 (E_RNA)
where:
Base-Base interactions energy: -371.191
where: short stacking energy: -141.622
Base-Backbone interact. energy: -0.438
local terms energy: -154.392455
where:
bonds (distance) C4'-P energy: -32.242
bonds (distance) P-C4' energy: -25.767
flat angles C4'-P-C4' energy: -33.507
flat angles P-C4'-P energy: -18.138
tors. eta vs tors. theta energy: -44.738
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: 5, replica: 6
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -534.807022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.807022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.854776 (E_RNA)
where:
Base-Base interactions energy: -382.567
where: short stacking energy: -147.982
Base-Backbone interact. energy: -0.126
local terms energy: -152.161881
where:
bonds (distance) C4'-P energy: -26.449
bonds (distance) P-C4' energy: -30.495
flat angles C4'-P-C4' energy: -24.941
flat angles P-C4'-P energy: -23.479
tors. eta vs tors. theta energy: -46.797
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: 6, replica: 2
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -520.218808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.218808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.464323 (E_RNA)
where:
Base-Base interactions energy: -380.577
where: short stacking energy: -153.053
Base-Backbone interact. energy: 0.053
local terms energy: -139.940382
where:
bonds (distance) C4'-P energy: -16.962
bonds (distance) P-C4' energy: -26.952
flat angles C4'-P-C4' energy: -31.311
flat angles P-C4'-P energy: -20.202
tors. eta vs tors. theta energy: -44.514
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: 7, replica: 8
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -499.378118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.378118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.835649 (E_RNA)
where:
Base-Base interactions energy: -361.047
where: short stacking energy: -142.151
Base-Backbone interact. energy: -0.263
local terms energy: -139.120272
where:
bonds (distance) C4'-P energy: -19.284
bonds (distance) P-C4' energy: -29.763
flat angles C4'-P-C4' energy: -26.889
flat angles P-C4'-P energy: -19.494
tors. eta vs tors. theta energy: -43.689
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -493.894728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.894728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.466877 (E_RNA)
where:
Base-Base interactions energy: -351.217
where: short stacking energy: -142.181
Base-Backbone interact. energy: -0.007
local terms energy: -144.242722
where:
bonds (distance) C4'-P energy: -17.061
bonds (distance) P-C4' energy: -31.495
flat angles C4'-P-C4' energy: -29.369
flat angles P-C4'-P energy: -21.738
tors. eta vs tors. theta energy: -44.580
Dist. restrs. and SS energy: 1.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -494.536051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.536051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.343964 (E_RNA)
where:
Base-Base interactions energy: -361.685
where: short stacking energy: -132.500
Base-Backbone interact. energy: -0.001
local terms energy: -133.804437
where:
bonds (distance) C4'-P energy: -25.037
bonds (distance) P-C4' energy: -15.642
flat angles C4'-P-C4' energy: -25.029
flat angles P-C4'-P energy: -22.101
tors. eta vs tors. theta energy: -45.996
Dist. restrs. and SS energy: 0.808 (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: 5
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -491.521017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.521017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.177124 (E_RNA)
where:
Base-Base interactions energy: -359.843
where: short stacking energy: -138.602
Base-Backbone interact. energy: -0.023
local terms energy: -133.258019
where:
bonds (distance) C4'-P energy: -24.058
bonds (distance) P-C4' energy: -22.219
flat angles C4'-P-C4' energy: -26.645
flat angles P-C4'-P energy: -16.172
tors. eta vs tors. theta energy: -44.164
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -548.909669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.909669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.033360 (E_RNA)
where:
Base-Base interactions energy: -393.676
where: short stacking energy: -157.041
Base-Backbone interact. energy: -0.003
local terms energy: -155.353835
where:
bonds (distance) C4'-P energy: -24.136
bonds (distance) P-C4' energy: -30.513
flat angles C4'-P-C4' energy: -30.942
flat angles P-C4'-P energy: -20.184
tors. eta vs tors. theta energy: -49.578
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: 2, replica: 3
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -543.086614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.086614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.434701 (E_RNA)
where:
Base-Base interactions energy: -383.887
where: short stacking energy: -150.048
Base-Backbone interact. energy: -0.022
local terms energy: -159.525646
where:
bonds (distance) C4'-P energy: -28.492
bonds (distance) P-C4' energy: -31.478
flat angles C4'-P-C4' energy: -32.524
flat angles P-C4'-P energy: -22.188
tors. eta vs tors. theta energy: -44.843
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: 3, replica: 9
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -543.689603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.689603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.756578 (E_RNA)
where:
Base-Base interactions energy: -386.410
where: short stacking energy: -148.596
Base-Backbone interact. energy: -0.010
local terms energy: -157.336348
where:
bonds (distance) C4'-P energy: -26.975
bonds (distance) P-C4' energy: -30.034
flat angles C4'-P-C4' energy: -32.151
flat angles P-C4'-P energy: -20.589
tors. eta vs tors. theta energy: -47.588
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: 4, replica: 6
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -503.911820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.911820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.392306 (E_RNA)
where:
Base-Base interactions energy: -366.711
where: short stacking energy: -135.600
Base-Backbone interact. energy: -0.284
local terms energy: -137.397758
where:
bonds (distance) C4'-P energy: -27.778
bonds (distance) P-C4' energy: -19.728
flat angles C4'-P-C4' energy: -25.697
flat angles P-C4'-P energy: -19.702
tors. eta vs tors. theta energy: -44.492
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: 10
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -518.269243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.269243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.738369 (E_RNA)
where:
Base-Base interactions energy: -368.432
where: short stacking energy: -141.059
Base-Backbone interact. energy: -0.052
local terms energy: -150.254939
where:
bonds (distance) C4'-P energy: -24.290
bonds (distance) P-C4' energy: -27.915
flat angles C4'-P-C4' energy: -31.373
flat angles P-C4'-P energy: -21.159
tors. eta vs tors. theta energy: -45.518
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: 8
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -508.998296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.998296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.344283 (E_RNA)
where:
Base-Base interactions energy: -368.189
where: short stacking energy: -132.935
Base-Backbone interact. energy: -0.142
local terms energy: -141.013866
where:
bonds (distance) C4'-P energy: -18.962
bonds (distance) P-C4' energy: -31.467
flat angles C4'-P-C4' energy: -25.328
flat angles P-C4'-P energy: -23.164
tors. eta vs tors. theta energy: -42.093
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: 7, replica: 2
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -515.898283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.898283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.208492 (E_RNA)
where:
Base-Base interactions energy: -361.281
where: short stacking energy: -144.372
Base-Backbone interact. energy: -0.415
local terms energy: -154.511590
where:
bonds (distance) C4'-P energy: -29.510
bonds (distance) P-C4' energy: -23.948
flat angles C4'-P-C4' energy: -29.916
flat angles P-C4'-P energy: -27.190
tors. eta vs tors. theta energy: -43.946
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: 8, replica: 7
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -496.808010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.808010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.995755 (E_RNA)
where:
Base-Base interactions energy: -364.858
where: short stacking energy: -135.191
Base-Backbone interact. energy: -0.124
local terms energy: -133.346531
where:
bonds (distance) C4'-P energy: -23.474
bonds (distance) P-C4' energy: -18.474
flat angles C4'-P-C4' energy: -26.675
flat angles P-C4'-P energy: -22.240
tors. eta vs tors. theta energy: -42.483
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -505.257528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.257528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.849873 (E_RNA)
where:
Base-Base interactions energy: -362.475
where: short stacking energy: -141.471
Base-Backbone interact. energy: 0.805
local terms energy: -144.179867
where:
bonds (distance) C4'-P energy: -24.997
bonds (distance) P-C4' energy: -21.171
flat angles C4'-P-C4' energy: -28.120
flat angles P-C4'-P energy: -24.869
tors. eta vs tors. theta energy: -45.023
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: 5
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -483.418492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.418492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.976535 (E_RNA)
where:
Base-Base interactions energy: -350.838
where: short stacking energy: -126.194
Base-Backbone interact. energy: 1.892
local terms energy: -135.030488
where:
bonds (distance) C4'-P energy: -28.475
bonds (distance) P-C4' energy: -24.824
flat angles C4'-P-C4' energy: -26.645
flat angles P-C4'-P energy: -15.252
tors. eta vs tors. theta energy: -39.834
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: 1, replica: 1
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -552.708699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.708699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.976443 (E_RNA)
where:
Base-Base interactions energy: -393.599
where: short stacking energy: -155.787
Base-Backbone interact. energy: -0.221
local terms energy: -159.156870
where:
bonds (distance) C4'-P energy: -28.138
bonds (distance) P-C4' energy: -33.057
flat angles C4'-P-C4' energy: -30.773
flat angles P-C4'-P energy: -20.089
tors. eta vs tors. theta energy: -47.100
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: 3
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -564.263856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.263856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.332921 (E_RNA)
where:
Base-Base interactions energy: -395.420
where: short stacking energy: -152.025
Base-Backbone interact. energy: -0.731
local terms energy: -168.181542
where:
bonds (distance) C4'-P energy: -27.249
bonds (distance) P-C4' energy: -33.655
flat angles C4'-P-C4' energy: -33.047
flat angles P-C4'-P energy: -26.241
tors. eta vs tors. theta energy: -47.988
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: 6
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -534.803240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.803240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.947392 (E_RNA)
where:
Base-Base interactions energy: -379.840
where: short stacking energy: -149.976
Base-Backbone interact. energy: -0.005
local terms energy: -155.102347
where:
bonds (distance) C4'-P energy: -27.479
bonds (distance) P-C4' energy: -27.924
flat angles C4'-P-C4' energy: -33.063
flat angles P-C4'-P energy: -22.819
tors. eta vs tors. theta energy: -43.817
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -529.311109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.311109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.364319 (E_RNA)
where:
Base-Base interactions energy: -380.261
where: short stacking energy: -144.888
Base-Backbone interact. energy: -0.022
local terms energy: -149.082024
where:
bonds (distance) C4'-P energy: -27.505
bonds (distance) P-C4' energy: -24.462
flat angles C4'-P-C4' energy: -29.862
flat angles P-C4'-P energy: -23.958
tors. eta vs tors. theta energy: -43.295
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -518.642742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.642742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.886749 (E_RNA)
where:
Base-Base interactions energy: -364.347
where: short stacking energy: -138.326
Base-Backbone interact. energy: -0.625
local terms energy: -153.914951
where:
bonds (distance) C4'-P energy: -24.480
bonds (distance) P-C4' energy: -30.569
flat angles C4'-P-C4' energy: -33.850
flat angles P-C4'-P energy: -19.381
tors. eta vs tors. theta energy: -45.635
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -513.138619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.138619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.576515 (E_RNA)
where:
Base-Base interactions energy: -375.326
where: short stacking energy: -146.522
Base-Backbone interact. energy: -0.000
local terms energy: -138.249795
where:
bonds (distance) C4'-P energy: -17.115
bonds (distance) P-C4' energy: -22.886
flat angles C4'-P-C4' energy: -32.628
flat angles P-C4'-P energy: -21.251
tors. eta vs tors. theta energy: -44.371
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: 7
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -492.667550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.667550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.930911 (E_RNA)
where:
Base-Base interactions energy: -361.709
where: short stacking energy: -135.137
Base-Backbone interact. energy: -0.081
local terms energy: -131.498495
where:
bonds (distance) C4'-P energy: -30.242
bonds (distance) P-C4' energy: -21.222
flat angles C4'-P-C4' energy: -28.497
flat angles P-C4'-P energy: -14.794
tors. eta vs tors. theta energy: -36.744
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -502.183942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.183942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.361032 (E_RNA)
where:
Base-Base interactions energy: -363.456
where: short stacking energy: -135.961
Base-Backbone interact. energy: -0.033
local terms energy: -138.871485
where:
bonds (distance) C4'-P energy: -22.936
bonds (distance) P-C4' energy: -24.676
flat angles C4'-P-C4' energy: -26.513
flat angles P-C4'-P energy: -18.794
tors. eta vs tors. theta energy: -45.952
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: 9, replica: 5
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -497.280269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.280269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.370712 (E_RNA)
where:
Base-Base interactions energy: -357.525
where: short stacking energy: -131.893
Base-Backbone interact. energy: -0.001
local terms energy: -139.845059
where:
bonds (distance) C4'-P energy: -18.439
bonds (distance) P-C4' energy: -23.182
flat angles C4'-P-C4' energy: -32.076
flat angles P-C4'-P energy: -22.539
tors. eta vs tors. theta energy: -43.609
Dist. restrs. and SS energy: 0.090 (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: 4
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -490.261505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.261505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.623756 (E_RNA)
where:
Base-Base interactions energy: -352.177
where: short stacking energy: -138.086
Base-Backbone interact. energy: -0.065
local terms energy: -138.381385
where:
bonds (distance) C4'-P energy: -26.681
bonds (distance) P-C4' energy: -16.593
flat angles C4'-P-C4' energy: -28.989
flat angles P-C4'-P energy: -20.097
tors. eta vs tors. theta energy: -46.022
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: 1, replica: 1
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -557.865787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.865787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.127052 (E_RNA)
where:
Base-Base interactions energy: -392.822
where: short stacking energy: -154.393
Base-Backbone interact. energy: -0.002
local terms energy: -165.302872
where:
bonds (distance) C4'-P energy: -28.058
bonds (distance) P-C4' energy: -31.822
flat angles C4'-P-C4' energy: -33.374
flat angles P-C4'-P energy: -24.756
tors. eta vs tors. theta energy: -47.293
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: 2, replica: 3
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -559.359601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.359601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.532554 (E_RNA)
where:
Base-Base interactions energy: -392.233
where: short stacking energy: -152.116
Base-Backbone interact. energy: -0.001
local terms energy: -167.298609
where:
bonds (distance) C4'-P energy: -28.976
bonds (distance) P-C4' energy: -33.181
flat angles C4'-P-C4' energy: -32.373
flat angles P-C4'-P energy: -22.455
tors. eta vs tors. theta energy: -50.314
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: 3, replica: 6
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -525.700640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.700640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.164826 (E_RNA)
where:
Base-Base interactions energy: -369.535
where: short stacking energy: -139.841
Base-Backbone interact. energy: -0.082
local terms energy: -156.547908
where:
bonds (distance) C4'-P energy: -30.671
bonds (distance) P-C4' energy: -29.999
flat angles C4'-P-C4' energy: -27.843
flat angles P-C4'-P energy: -23.250
tors. eta vs tors. theta energy: -44.785
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -528.479700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.479700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.554383 (E_RNA)
where:
Base-Base interactions energy: -372.746
where: short stacking energy: -143.065
Base-Backbone interact. energy: -0.004
local terms energy: -155.803759
where:
bonds (distance) C4'-P energy: -24.071
bonds (distance) P-C4' energy: -26.143
flat angles C4'-P-C4' energy: -35.105
flat angles P-C4'-P energy: -25.307
tors. eta vs tors. theta energy: -45.178
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -515.356389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.356389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.462889 (E_RNA)
where:
Base-Base interactions energy: -373.681
where: short stacking energy: -142.607
Base-Backbone interact. energy: -0.125
local terms energy: -141.656063
where:
bonds (distance) C4'-P energy: -20.374
bonds (distance) P-C4' energy: -28.052
flat angles C4'-P-C4' energy: -27.488
flat angles P-C4'-P energy: -20.376
tors. eta vs tors. theta energy: -45.367
Dist. restrs. and SS energy: 0.106 (S_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: 239
Temperature: 1.150000
Total energy: -528.854914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.854914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.916329 (E_RNA)
where:
Base-Base interactions energy: -374.969
where: short stacking energy: -138.999
Base-Backbone interact. energy: -0.331
local terms energy: -153.616489
where:
bonds (distance) C4'-P energy: -21.176
bonds (distance) P-C4' energy: -29.505
flat angles C4'-P-C4' energy: -31.219
flat angles P-C4'-P energy: -22.182
tors. eta vs tors. theta energy: -49.535
Dist. restrs. and SS energy: 0.061 (S_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: 239
Temperature: 1.200000
Total energy: -486.749361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.749361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.123871 (E_RNA)
where:
Base-Base interactions energy: -351.950
where: short stacking energy: -132.853
Base-Backbone interact. energy: -0.678
local terms energy: -136.285578
where:
bonds (distance) C4'-P energy: -22.359
bonds (distance) P-C4' energy: -24.984
flat angles C4'-P-C4' energy: -25.407
flat angles P-C4'-P energy: -19.880
tors. eta vs tors. theta energy: -43.655
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -474.737726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.737726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.348090 (E_RNA)
where:
Base-Base interactions energy: -332.708
where: short stacking energy: -128.787
Base-Backbone interact. energy: 0.081
local terms energy: -142.721125
where:
bonds (distance) C4'-P energy: -26.015
bonds (distance) P-C4' energy: -30.771
flat angles C4'-P-C4' energy: -28.697
flat angles P-C4'-P energy: -16.148
tors. eta vs tors. theta energy: -41.090
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: 9, replica: 5
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -488.969338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.969338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.473528 (E_RNA)
where:
Base-Base interactions energy: -350.142
where: short stacking energy: -127.557
Base-Backbone interact. energy: -0.073
local terms energy: -139.259162
where:
bonds (distance) C4'-P energy: -19.152
bonds (distance) P-C4' energy: -24.796
flat angles C4'-P-C4' energy: -33.232
flat angles P-C4'-P energy: -20.801
tors. eta vs tors. theta energy: -41.277
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: 4
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -493.613759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.613759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.883777 (E_RNA)
where:
Base-Base interactions energy: -357.742
where: short stacking energy: -141.204
Base-Backbone interact. energy: -0.026
local terms energy: -136.116044
where:
bonds (distance) C4'-P energy: -24.394
bonds (distance) P-C4' energy: -27.182
flat angles C4'-P-C4' energy: -24.855
flat angles P-C4'-P energy: -20.195
tors. eta vs tors. theta energy: -39.490
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: 1, replica: 3
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -564.916356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.916356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.045988 (E_RNA)
where:
Base-Base interactions energy: -399.797
where: short stacking energy: -158.527
Base-Backbone interact. energy: -0.413
local terms energy: -164.835903
where:
bonds (distance) C4'-P energy: -28.007
bonds (distance) P-C4' energy: -27.732
flat angles C4'-P-C4' energy: -33.507
flat angles P-C4'-P energy: -26.075
tors. eta vs tors. theta energy: -49.514
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: 2, replica: 1
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -561.998270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.998270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.026429 (E_RNA)
where:
Base-Base interactions energy: -393.994
where: short stacking energy: -154.222
Base-Backbone interact. energy: -0.002
local terms energy: -168.031211
where:
bonds (distance) C4'-P energy: -27.175
bonds (distance) P-C4' energy: -31.843
flat angles C4'-P-C4' energy: -34.142
flat angles P-C4'-P energy: -24.039
tors. eta vs tors. theta energy: -50.832
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -541.432524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.432524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.637789 (E_RNA)
where:
Base-Base interactions energy: -386.600
where: short stacking energy: -144.317
Base-Backbone interact. energy: -0.302
local terms energy: -155.452071
where:
bonds (distance) C4'-P energy: -28.342
bonds (distance) P-C4' energy: -27.721
flat angles C4'-P-C4' energy: -30.756
flat angles P-C4'-P energy: -24.437
tors. eta vs tors. theta energy: -44.197
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -516.211056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.211056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.374096 (E_RNA)
where:
Base-Base interactions energy: -376.310
where: short stacking energy: -140.344
Base-Backbone interact. energy: -0.053
local terms energy: -140.011072
where:
bonds (distance) C4'-P energy: -19.325
bonds (distance) P-C4' energy: -24.918
flat angles C4'-P-C4' energy: -29.108
flat angles P-C4'-P energy: -23.299
tors. eta vs tors. theta energy: -43.362
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: 5, replica: 8
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -520.982228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.982228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.432463 (E_RNA)
where:
Base-Base interactions energy: -370.691
where: short stacking energy: -139.170
Base-Backbone interact. energy: -0.342
local terms energy: -150.399244
where:
bonds (distance) C4'-P energy: -24.425
bonds (distance) P-C4' energy: -27.701
flat angles C4'-P-C4' energy: -28.086
flat angles P-C4'-P energy: -23.629
tors. eta vs tors. theta energy: -46.558
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: 10
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -512.112416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.112416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.256512 (E_RNA)
where:
Base-Base interactions energy: -363.582
where: short stacking energy: -134.340
Base-Backbone interact. energy: -0.295
local terms energy: -148.379225
where:
bonds (distance) C4'-P energy: -24.978
bonds (distance) P-C4' energy: -27.461
flat angles C4'-P-C4' energy: -29.422
flat angles P-C4'-P energy: -20.685
tors. eta vs tors. theta energy: -45.834
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -499.850579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.850579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.652360 (E_RNA)
where:
Base-Base interactions energy: -359.790
where: short stacking energy: -134.545
Base-Backbone interact. energy: -0.122
local terms energy: -141.952360
where:
bonds (distance) C4'-P energy: -21.254
bonds (distance) P-C4' energy: -22.153
flat angles C4'-P-C4' energy: -28.371
flat angles P-C4'-P energy: -24.973
tors. eta vs tors. theta energy: -45.203
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -494.421939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.421939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.891057 (E_RNA)
where:
Base-Base interactions energy: -359.710
where: short stacking energy: -132.631
Base-Backbone interact. energy: -0.310
local terms energy: -134.870624
where:
bonds (distance) C4'-P energy: -28.856
bonds (distance) P-C4' energy: -17.927
flat angles C4'-P-C4' energy: -31.185
flat angles P-C4'-P energy: -15.504
tors. eta vs tors. theta energy: -41.399
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -503.374839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.374839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.623910 (E_RNA)
where:
Base-Base interactions energy: -362.308
where: short stacking energy: -133.162
Base-Backbone interact. energy: -0.174
local terms energy: -141.243708
where:
bonds (distance) C4'-P energy: -23.027
bonds (distance) P-C4' energy: -32.023
flat angles C4'-P-C4' energy: -26.445
flat angles P-C4'-P energy: -18.041
tors. eta vs tors. theta energy: -41.708
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -472.712138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.712138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.245400 (E_RNA)
where:
Base-Base interactions energy: -338.868
where: short stacking energy: -129.199
Base-Backbone interact. energy: -0.036
local terms energy: -134.342178
where:
bonds (distance) C4'-P energy: -26.636
bonds (distance) P-C4' energy: -21.222
flat angles C4'-P-C4' energy: -31.227
flat angles P-C4'-P energy: -11.639
tors. eta vs tors. theta energy: -43.618
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: 3
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -555.882553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.882553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.198734 (E_RNA)
where:
Base-Base interactions energy: -396.797
where: short stacking energy: -157.081
Base-Backbone interact. energy: -0.156
local terms energy: -159.246210
where:
bonds (distance) C4'-P energy: -21.391
bonds (distance) P-C4' energy: -29.145
flat angles C4'-P-C4' energy: -33.684
flat angles P-C4'-P energy: -25.057
tors. eta vs tors. theta energy: -49.969
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: 1
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -544.748094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.748094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.019937 (E_RNA)
where:
Base-Base interactions energy: -386.919
where: short stacking energy: -148.190
Base-Backbone interact. energy: -0.247
local terms energy: -157.854341
where:
bonds (distance) C4'-P energy: -25.187
bonds (distance) P-C4' energy: -29.364
flat angles C4'-P-C4' energy: -32.420
flat angles P-C4'-P energy: -22.843
tors. eta vs tors. theta energy: -48.041
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -543.180585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.180585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.462193 (E_RNA)
where:
Base-Base interactions energy: -381.036
where: short stacking energy: -145.030
Base-Backbone interact. energy: -0.001
local terms energy: -162.425398
where:
bonds (distance) C4'-P energy: -26.351
bonds (distance) P-C4' energy: -30.785
flat angles C4'-P-C4' energy: -33.457
flat angles P-C4'-P energy: -25.091
tors. eta vs tors. theta energy: -46.741
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: 4, replica: 8
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -534.340021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.340021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.372153 (E_RNA)
where:
Base-Base interactions energy: -387.287
where: short stacking energy: -151.814
Base-Backbone interact. energy: -0.671
local terms energy: -146.413806
where:
bonds (distance) C4'-P energy: -18.388
bonds (distance) P-C4' energy: -29.792
flat angles C4'-P-C4' energy: -26.660
flat angles P-C4'-P energy: -23.356
tors. eta vs tors. theta energy: -48.218
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -521.488977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.488977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.926954 (E_RNA)
where:
Base-Base interactions energy: -373.372
where: short stacking energy: -138.794
Base-Backbone interact. energy: -0.576
local terms energy: -147.979513
where:
bonds (distance) C4'-P energy: -29.156
bonds (distance) P-C4' energy: -28.399
flat angles C4'-P-C4' energy: -27.032
flat angles P-C4'-P energy: -18.153
tors. eta vs tors. theta energy: -45.240
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: 7
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -501.059017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.059017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.277800 (E_RNA)
where:
Base-Base interactions energy: -358.986
where: short stacking energy: -129.948
Base-Backbone interact. energy: -0.101
local terms energy: -142.191207
where:
bonds (distance) C4'-P energy: -26.637
bonds (distance) P-C4' energy: -22.939
flat angles C4'-P-C4' energy: -25.144
flat angles P-C4'-P energy: -23.125
tors. eta vs tors. theta energy: -44.346
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -502.144933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.144933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.633840 (E_RNA)
where:
Base-Base interactions energy: -366.053
where: short stacking energy: -139.518
Base-Backbone interact. energy: -0.201
local terms energy: -136.379265
where:
bonds (distance) C4'-P energy: -20.439
bonds (distance) P-C4' energy: -22.784
flat angles C4'-P-C4' energy: -25.769
flat angles P-C4'-P energy: -21.156
tors. eta vs tors. theta energy: -46.230
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: 5
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -489.237341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.237341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.448962 (E_RNA)
where:
Base-Base interactions energy: -359.448
where: short stacking energy: -130.140
Base-Backbone interact. energy: -0.043
local terms energy: -130.893300
where:
bonds (distance) C4'-P energy: -25.083
bonds (distance) P-C4' energy: -15.846
flat angles C4'-P-C4' energy: -29.417
flat angles P-C4'-P energy: -17.985
tors. eta vs tors. theta energy: -42.561
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -479.977641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.977641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.536015 (E_RNA)
where:
Base-Base interactions energy: -354.674
where: short stacking energy: -134.290
Base-Backbone interact. energy: -1.420
local terms energy: -124.441191
where:
bonds (distance) C4'-P energy: -15.540
bonds (distance) P-C4' energy: -24.500
flat angles C4'-P-C4' energy: -22.532
flat angles P-C4'-P energy: -19.196
tors. eta vs tors. theta energy: -42.673
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: 4
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -499.290155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.290155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.611020 (E_RNA)
where:
Base-Base interactions energy: -360.906
where: short stacking energy: -129.519
Base-Backbone interact. energy: -0.139
local terms energy: -138.566780
where:
bonds (distance) C4'-P energy: -27.307
bonds (distance) P-C4' energy: -22.611
flat angles C4'-P-C4' energy: -28.757
flat angles P-C4'-P energy: -17.925
tors. eta vs tors. theta energy: -41.967
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: 1, replica: 3
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -549.409624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.409624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.471599 (E_RNA)
where:
Base-Base interactions energy: -391.761
where: short stacking energy: -148.213
Base-Backbone interact. energy: -0.256
local terms energy: -157.454366
where:
bonds (distance) C4'-P energy: -26.624
bonds (distance) P-C4' energy: -30.678
flat angles C4'-P-C4' energy: -28.507
flat angles P-C4'-P energy: -24.061
tors. eta vs tors. theta energy: -47.584
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -542.543167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.543167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.811514 (E_RNA)
where:
Base-Base interactions energy: -379.302
where: short stacking energy: -142.720
Base-Backbone interact. energy: -0.040
local terms energy: -163.469410
where:
bonds (distance) C4'-P energy: -28.165
bonds (distance) P-C4' energy: -30.237
flat angles C4'-P-C4' energy: -33.745
flat angles P-C4'-P energy: -24.638
tors. eta vs tors. theta energy: -46.686
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: 8
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -532.656786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.656786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.845549 (E_RNA)
where:
Base-Base interactions energy: -376.081
where: short stacking energy: -144.128
Base-Backbone interact. energy: -0.002
local terms energy: -156.762729
where:
bonds (distance) C4'-P energy: -28.839
bonds (distance) P-C4' energy: -31.507
flat angles C4'-P-C4' energy: -26.736
flat angles P-C4'-P energy: -23.729
tors. eta vs tors. theta energy: -45.952
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: 4, replica: 9
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -536.326990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.326990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.428001 (E_RNA)
where:
Base-Base interactions energy: -385.099
where: short stacking energy: -146.809
Base-Backbone interact. energy: -0.818
local terms energy: -150.511625
where:
bonds (distance) C4'-P energy: -25.418
bonds (distance) P-C4' energy: -24.502
flat angles C4'-P-C4' energy: -30.149
flat angles P-C4'-P energy: -24.738
tors. eta vs tors. theta energy: -45.705
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: 5, replica: 7
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -519.012773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.012773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.060886 (E_RNA)
where:
Base-Base interactions energy: -369.842
where: short stacking energy: -139.765
Base-Backbone interact. energy: -0.164
local terms energy: -149.054111
where:
bonds (distance) C4'-P energy: -22.953
bonds (distance) P-C4' energy: -31.697
flat angles C4'-P-C4' energy: -29.364
flat angles P-C4'-P energy: -20.814
tors. eta vs tors. theta energy: -44.227
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: 6, replica: 6
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -512.936572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.936572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.307053 (E_RNA)
where:
Base-Base interactions energy: -365.500
where: short stacking energy: -137.242
Base-Backbone interact. energy: -0.020
local terms energy: -147.918003
where:
bonds (distance) C4'-P energy: -31.289
bonds (distance) P-C4' energy: -29.515
flat angles C4'-P-C4' energy: -25.732
flat angles P-C4'-P energy: -14.490
tors. eta vs tors. theta energy: -46.892
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -498.090802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.090802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.229298 (E_RNA)
where:
Base-Base interactions energy: -364.999
where: short stacking energy: -136.609
Base-Backbone interact. energy: -0.825
local terms energy: -132.404830
where:
bonds (distance) C4'-P energy: -17.615
bonds (distance) P-C4' energy: -20.708
flat angles C4'-P-C4' energy: -29.701
flat angles P-C4'-P energy: -18.687
tors. eta vs tors. theta energy: -45.694
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: 8, replica: 5
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -484.145693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.145693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.129353 (E_RNA)
where:
Base-Base interactions energy: -353.229
where: short stacking energy: -132.194
Base-Backbone interact. energy: -0.200
local terms energy: -132.666761
where:
bonds (distance) C4'-P energy: -23.080
bonds (distance) P-C4' energy: -21.044
flat angles C4'-P-C4' energy: -32.363
flat angles P-C4'-P energy: -15.139
tors. eta vs tors. theta energy: -41.041
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -496.336401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.336401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.806892 (E_RNA)
where:
Base-Base interactions energy: -354.783
where: short stacking energy: -133.884
Base-Backbone interact. energy: -0.354
local terms energy: -141.669367
where:
bonds (distance) C4'-P energy: -20.796
bonds (distance) P-C4' energy: -18.396
flat angles C4'-P-C4' energy: -34.063
flat angles P-C4'-P energy: -22.724
tors. eta vs tors. theta energy: -45.690
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: 2
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -481.222248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.222248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.888211 (E_RNA)
where:
Base-Base interactions energy: -347.989
where: short stacking energy: -134.521
Base-Backbone interact. energy: -0.525
local terms energy: -133.789433
where:
bonds (distance) C4'-P energy: -24.670
bonds (distance) P-C4' energy: -23.216
flat angles C4'-P-C4' energy: -24.253
flat angles P-C4'-P energy: -17.224
tors. eta vs tors. theta energy: -44.426
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -569.842910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.842910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.891921 (E_RNA)
where:
Base-Base interactions energy: -396.202
where: short stacking energy: -149.928
Base-Backbone interact. energy: -0.000
local terms energy: -173.689610
where:
bonds (distance) C4'-P energy: -29.043
bonds (distance) P-C4' energy: -32.186
flat angles C4'-P-C4' energy: -35.405
flat angles P-C4'-P energy: -26.748
tors. eta vs tors. theta energy: -50.308
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -547.650844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.650844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.868481 (E_RNA)
where:
Base-Base interactions energy: -387.590
where: short stacking energy: -155.875
Base-Backbone interact. energy: -0.157
local terms energy: -160.121538
where:
bonds (distance) C4'-P energy: -26.881
bonds (distance) P-C4' energy: -28.079
flat angles C4'-P-C4' energy: -33.362
flat angles P-C4'-P energy: -23.802
tors. eta vs tors. theta energy: -47.998
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -537.116371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.116371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.273731 (E_RNA)
where:
Base-Base interactions energy: -387.670
where: short stacking energy: -148.521
Base-Backbone interact. energy: -0.009
local terms energy: -151.097813
where:
bonds (distance) C4'-P energy: -25.082
bonds (distance) P-C4' energy: -30.907
flat angles C4'-P-C4' energy: -31.145
flat angles P-C4'-P energy: -20.159
tors. eta vs tors. theta energy: -43.805
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -527.881678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.881678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.569800 (E_RNA)
where:
Base-Base interactions energy: -377.615
where: short stacking energy: -148.147
Base-Backbone interact. energy: -0.000
local terms energy: -152.153801
where:
bonds (distance) C4'-P energy: -23.419
bonds (distance) P-C4' energy: -27.062
flat angles C4'-P-C4' energy: -31.158
flat angles P-C4'-P energy: -23.609
tors. eta vs tors. theta energy: -46.906
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -528.117024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.117024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.552449 (E_RNA)
where:
Base-Base interactions energy: -376.999
where: short stacking energy: -144.396
Base-Backbone interact. energy: -0.299
local terms energy: -151.254412
where:
bonds (distance) C4'-P energy: -28.055
bonds (distance) P-C4' energy: -25.168
flat angles C4'-P-C4' energy: -31.709
flat angles P-C4'-P energy: -20.462
tors. eta vs tors. theta energy: -45.860
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: 6, replica: 10
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -514.719160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.719160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.100790 (E_RNA)
where:
Base-Base interactions energy: -364.896
where: short stacking energy: -138.860
Base-Backbone interact. energy: -0.019
local terms energy: -150.444493
where:
bonds (distance) C4'-P energy: -27.182
bonds (distance) P-C4' energy: -25.744
flat angles C4'-P-C4' energy: -30.493
flat angles P-C4'-P energy: -22.300
tors. eta vs tors. theta energy: -44.726
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -500.149441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.149441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.870025 (E_RNA)
where:
Base-Base interactions energy: -363.045
where: short stacking energy: -141.328
Base-Backbone interact. energy: -0.043
local terms energy: -137.782126
where:
bonds (distance) C4'-P energy: -19.465
bonds (distance) P-C4' energy: -19.357
flat angles C4'-P-C4' energy: -31.367
flat angles P-C4'-P energy: -21.170
tors. eta vs tors. theta energy: -46.423
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: 8, replica: 4
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -499.937087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.937087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.276830 (E_RNA)
where:
Base-Base interactions energy: -355.186
where: short stacking energy: -134.851
Base-Backbone interact. energy: -0.065
local terms energy: -145.026290
where:
bonds (distance) C4'-P energy: -24.301
bonds (distance) P-C4' energy: -28.352
flat angles C4'-P-C4' energy: -27.217
flat angles P-C4'-P energy: -18.048
tors. eta vs tors. theta energy: -47.108
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: 5
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -495.307907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.307907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.657044 (E_RNA)
where:
Base-Base interactions energy: -361.034
where: short stacking energy: -138.535
Base-Backbone interact. energy: -0.017
local terms energy: -134.606031
where:
bonds (distance) C4'-P energy: -27.121
bonds (distance) P-C4' energy: -16.270
flat angles C4'-P-C4' energy: -31.401
flat angles P-C4'-P energy: -14.005
tors. eta vs tors. theta energy: -45.808
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: 2
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -476.865563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.865563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.396464 (E_RNA)
where:
Base-Base interactions energy: -349.715
where: short stacking energy: -132.222
Base-Backbone interact. energy: -0.031
local terms energy: -127.650815
where:
bonds (distance) C4'-P energy: -22.220
bonds (distance) P-C4' energy: -21.225
flat angles C4'-P-C4' energy: -25.724
flat angles P-C4'-P energy: -20.360
tors. eta vs tors. theta energy: -38.122
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: 1
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -564.104555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.104555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.217263 (E_RNA)
where:
Base-Base interactions energy: -398.409
where: short stacking energy: -158.168
Base-Backbone interact. energy: -0.033
local terms energy: -165.775203
where:
bonds (distance) C4'-P energy: -29.629
bonds (distance) P-C4' energy: -27.640
flat angles C4'-P-C4' energy: -31.054
flat angles P-C4'-P energy: -26.594
tors. eta vs tors. theta energy: -50.858
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: 2, replica: 3
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -555.362646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.362646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.462576 (E_RNA)
where:
Base-Base interactions energy: -394.944
where: short stacking energy: -156.879
Base-Backbone interact. energy: -0.290
local terms energy: -160.228626
where:
bonds (distance) C4'-P energy: -25.948
bonds (distance) P-C4' energy: -29.013
flat angles C4'-P-C4' energy: -31.492
flat angles P-C4'-P energy: -22.363
tors. eta vs tors. theta energy: -51.413
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: 7
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -528.690633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.690633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.791240 (E_RNA)
where:
Base-Base interactions energy: -377.576
where: short stacking energy: -141.177
Base-Backbone interact. energy: -0.021
local terms energy: -151.194372
where:
bonds (distance) C4'-P energy: -27.391
bonds (distance) P-C4' energy: -27.775
flat angles C4'-P-C4' energy: -29.226
flat angles P-C4'-P energy: -22.178
tors. eta vs tors. theta energy: -44.624
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: 4, replica: 8
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -532.610897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.610897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.089164 (E_RNA)
where:
Base-Base interactions energy: -380.191
where: short stacking energy: -147.767
Base-Backbone interact. energy: -0.000
local terms energy: -152.898087
where:
bonds (distance) C4'-P energy: -23.622
bonds (distance) P-C4' energy: -26.107
flat angles C4'-P-C4' energy: -34.020
flat angles P-C4'-P energy: -23.091
tors. eta vs tors. theta energy: -46.058
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: 5, replica: 9
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -533.405494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.405494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.575853 (E_RNA)
where:
Base-Base interactions energy: -381.811
where: short stacking energy: -148.216
Base-Backbone interact. energy: -0.029
local terms energy: -152.046892
where:
bonds (distance) C4'-P energy: -17.981
bonds (distance) P-C4' energy: -32.332
flat angles C4'-P-C4' energy: -35.306
flat angles P-C4'-P energy: -22.004
tors. eta vs tors. theta energy: -44.424
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -519.861212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.861212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.090123 (E_RNA)
where:
Base-Base interactions energy: -371.843
where: short stacking energy: -139.673
Base-Backbone interact. energy: 1.308
local terms energy: -149.555214
where:
bonds (distance) C4'-P energy: -21.294
bonds (distance) P-C4' energy: -28.975
flat angles C4'-P-C4' energy: -33.066
flat angles P-C4'-P energy: -17.534
tors. eta vs tors. theta energy: -48.686
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: 7, replica: 4
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -510.872065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.872065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.306656 (E_RNA)
where:
Base-Base interactions energy: -366.358
where: short stacking energy: -140.236
Base-Backbone interact. energy: -1.147
local terms energy: -143.801081
where:
bonds (distance) C4'-P energy: -22.650
bonds (distance) P-C4' energy: -22.853
flat angles C4'-P-C4' energy: -32.213
flat angles P-C4'-P energy: -19.761
tors. eta vs tors. theta energy: -46.324
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: 6
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -487.134959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.134959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.577789 (E_RNA)
where:
Base-Base interactions energy: -346.114
where: short stacking energy: -128.762
Base-Backbone interact. energy: -0.002
local terms energy: -141.461629
where:
bonds (distance) C4'-P energy: -30.441
bonds (distance) P-C4' energy: -22.051
flat angles C4'-P-C4' energy: -25.016
flat angles P-C4'-P energy: -19.957
tors. eta vs tors. theta energy: -43.997
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: 9, replica: 2
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -493.550224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.550224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.228850 (E_RNA)
where:
Base-Base interactions energy: -349.993
where: short stacking energy: -133.907
Base-Backbone interact. energy: -1.108
local terms energy: -143.128149
where:
bonds (distance) C4'-P energy: -22.360
bonds (distance) P-C4' energy: -26.773
flat angles C4'-P-C4' energy: -30.359
flat angles P-C4'-P energy: -20.814
tors. eta vs tors. theta energy: -42.823
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: 5
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -480.478952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.478952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.031991 (E_RNA)
where:
Base-Base interactions energy: -360.672
where: short stacking energy: -137.375
Base-Backbone interact. energy: -1.005
local terms energy: -119.804112
where:
bonds (distance) C4'-P energy: -19.131
bonds (distance) P-C4' energy: -17.571
flat angles C4'-P-C4' energy: -23.872
flat angles P-C4'-P energy: -17.295
tors. eta vs tors. theta energy: -41.935
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -556.977935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.977935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.098990 (E_RNA)
where:
Base-Base interactions energy: -393.053
where: short stacking energy: -151.033
Base-Backbone interact. energy: -0.160
local terms energy: -163.886261
where:
bonds (distance) C4'-P energy: -24.583
bonds (distance) P-C4' energy: -31.384
flat angles C4'-P-C4' energy: -34.060
flat angles P-C4'-P energy: -27.219
tors. eta vs tors. theta energy: -46.641
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: 2, replica: 3
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -555.600557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.600557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.923030 (E_RNA)
where:
Base-Base interactions energy: -388.210
where: short stacking energy: -146.242
Base-Backbone interact. energy: -0.588
local terms energy: -167.125181
where:
bonds (distance) C4'-P energy: -31.495
bonds (distance) P-C4' energy: -29.623
flat angles C4'-P-C4' energy: -29.501
flat angles P-C4'-P energy: -26.641
tors. eta vs tors. theta energy: -49.864
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: 7
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -536.055349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.055349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.343115 (E_RNA)
where:
Base-Base interactions energy: -388.673
where: short stacking energy: -153.880
Base-Backbone interact. energy: -0.062
local terms energy: -147.607467
where:
bonds (distance) C4'-P energy: -25.006
bonds (distance) P-C4' energy: -23.742
flat angles C4'-P-C4' energy: -31.222
flat angles P-C4'-P energy: -23.313
tors. eta vs tors. theta energy: -44.324
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: 8
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -535.097686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.097686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.144618 (E_RNA)
where:
Base-Base interactions energy: -370.095
where: short stacking energy: -139.451
Base-Backbone interact. energy: -0.050
local terms energy: -164.999789
where:
bonds (distance) C4'-P energy: -30.263
bonds (distance) P-C4' energy: -29.539
flat angles C4'-P-C4' energy: -31.134
flat angles P-C4'-P energy: -24.565
tors. eta vs tors. theta energy: -49.499
Dist. restrs. and SS energy: 0.047 (S_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: 245
Temperature: 1.100000
Total energy: -519.899866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.899866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.429593 (E_RNA)
where:
Base-Base interactions energy: -373.016
where: short stacking energy: -145.957
Base-Backbone interact. energy: -0.004
local terms energy: -147.409925
where:
bonds (distance) C4'-P energy: -22.872
bonds (distance) P-C4' energy: -25.772
flat angles C4'-P-C4' energy: -29.614
flat angles P-C4'-P energy: -23.214
tors. eta vs tors. theta energy: -45.937
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: 10
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -524.189701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.189701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.626631 (E_RNA)
where:
Base-Base interactions energy: -371.958
where: short stacking energy: -154.649
Base-Backbone interact. energy: -0.124
local terms energy: -152.545263
where:
bonds (distance) C4'-P energy: -23.446
bonds (distance) P-C4' energy: -28.882
flat angles C4'-P-C4' energy: -29.949
flat angles P-C4'-P energy: -19.210
tors. eta vs tors. theta energy: -51.057
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -501.534176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.534176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.719943 (E_RNA)
where:
Base-Base interactions energy: -364.896
where: short stacking energy: -139.923
Base-Backbone interact. energy: -0.613
local terms energy: -136.211427
where:
bonds (distance) C4'-P energy: -18.318
bonds (distance) P-C4' energy: -23.578
flat angles C4'-P-C4' energy: -27.481
flat angles P-C4'-P energy: -21.963
tors. eta vs tors. theta energy: -44.873
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: 2
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -498.621363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.621363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.755672 (E_RNA)
where:
Base-Base interactions energy: -358.285
where: short stacking energy: -130.375
Base-Backbone interact. energy: -0.042
local terms energy: -140.428249
where:
bonds (distance) C4'-P energy: -17.569
bonds (distance) P-C4' energy: -34.939
flat angles C4'-P-C4' energy: -22.335
flat angles P-C4'-P energy: -20.885
tors. eta vs tors. theta energy: -44.699
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: 9, replica: 6
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -486.361950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.361950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.806955 (E_RNA)
where:
Base-Base interactions energy: -347.284
where: short stacking energy: -138.505
Base-Backbone interact. energy: -0.607
local terms energy: -138.916247
where:
bonds (distance) C4'-P energy: -26.272
bonds (distance) P-C4' energy: -23.820
flat angles C4'-P-C4' energy: -24.235
flat angles P-C4'-P energy: -20.455
tors. eta vs tors. theta energy: -44.134
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: 10, replica: 5
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -480.088220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.088220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.597387 (E_RNA)
where:
Base-Base interactions energy: -345.859
where: short stacking energy: -128.204
Base-Backbone interact. energy: -0.023
local terms energy: -134.715943
where:
bonds (distance) C4'-P energy: -24.927
bonds (distance) P-C4' energy: -19.321
flat angles C4'-P-C4' energy: -29.354
flat angles P-C4'-P energy: -18.494
tors. eta vs tors. theta energy: -42.620
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: 3
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -564.876415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.876415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.075497 (E_RNA)
where:
Base-Base interactions energy: -399.499
where: short stacking energy: -160.227
Base-Backbone interact. energy: -0.133
local terms energy: -165.443765
where:
bonds (distance) C4'-P energy: -27.853
bonds (distance) P-C4' energy: -28.962
flat angles C4'-P-C4' energy: -33.545
flat angles P-C4'-P energy: -24.790
tors. eta vs tors. theta energy: -50.293
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -546.241891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.241891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.363625 (E_RNA)
where:
Base-Base interactions energy: -386.766
where: short stacking energy: -147.077
Base-Backbone interact. energy: -0.006
local terms energy: -159.591590
where:
bonds (distance) C4'-P energy: -29.736
bonds (distance) P-C4' energy: -27.232
flat angles C4'-P-C4' energy: -31.134
flat angles P-C4'-P energy: -22.826
tors. eta vs tors. theta energy: -48.663
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: 246
Temperature: 1.000000
Total energy: -537.893991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.893991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.137672 (E_RNA)
where:
Base-Base interactions energy: -378.325
where: short stacking energy: -140.503
Base-Backbone interact. energy: -0.494
local terms energy: -159.318682
where:
bonds (distance) C4'-P energy: -30.391
bonds (distance) P-C4' energy: -32.462
flat angles C4'-P-C4' energy: -29.576
flat angles P-C4'-P energy: -20.405
tors. eta vs tors. theta energy: -46.485
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: 7
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -528.534417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.534417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.924460 (E_RNA)
where:
Base-Base interactions energy: -375.131
where: short stacking energy: -148.183
Base-Backbone interact. energy: -0.034
local terms energy: -153.759859
where:
bonds (distance) C4'-P energy: -27.637
bonds (distance) P-C4' energy: -24.310
flat angles C4'-P-C4' energy: -31.126
flat angles P-C4'-P energy: -23.911
tors. eta vs tors. theta energy: -46.775
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -529.681769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.681769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.223389 (E_RNA)
where:
Base-Base interactions energy: -361.310
where: short stacking energy: -141.331
Base-Backbone interact. energy: -0.001
local terms energy: -168.912373
where:
bonds (distance) C4'-P energy: -34.672
bonds (distance) P-C4' energy: -28.031
flat angles C4'-P-C4' energy: -31.694
flat angles P-C4'-P energy: -25.239
tors. eta vs tors. theta energy: -49.277
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: 6, replica: 9
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -527.371633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.371633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.910315 (E_RNA)
where:
Base-Base interactions energy: -373.669
where: short stacking energy: -145.332
Base-Backbone interact. energy: -0.129
local terms energy: -154.112314
where:
bonds (distance) C4'-P energy: -27.819
bonds (distance) P-C4' energy: -24.123
flat angles C4'-P-C4' energy: -33.954
flat angles P-C4'-P energy: -20.681
tors. eta vs tors. theta energy: -47.535
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -500.059488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.059488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.244324 (E_RNA)
where:
Base-Base interactions energy: -349.182
where: short stacking energy: -135.695
Base-Backbone interact. energy: -0.037
local terms energy: -151.025570
where:
bonds (distance) C4'-P energy: -26.098
bonds (distance) P-C4' energy: -24.961
flat angles C4'-P-C4' energy: -32.173
flat angles P-C4'-P energy: -24.231
tors. eta vs tors. theta energy: -43.562
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: 8, replica: 2
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -496.444161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.444161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.274750 (E_RNA)
where:
Base-Base interactions energy: -363.007
where: short stacking energy: -136.733
Base-Backbone interact. energy: -0.007
local terms energy: -135.108987
where:
bonds (distance) C4'-P energy: -25.748
bonds (distance) P-C4' energy: -26.975
flat angles C4'-P-C4' energy: -27.788
flat angles P-C4'-P energy: -15.689
tors. eta vs tors. theta energy: -38.909
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -474.882865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.882865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.402071 (E_RNA)
where:
Base-Base interactions energy: -360.319
where: short stacking energy: -131.344
Base-Backbone interact. energy: -0.666
local terms energy: -114.416891
where:
bonds (distance) C4'-P energy: -23.610
bonds (distance) P-C4' energy: -20.414
flat angles C4'-P-C4' energy: -16.899
flat angles P-C4'-P energy: -11.693
tors. eta vs tors. theta energy: -41.801
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: 10, replica: 6
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -485.525894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.525894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.484989 (E_RNA)
where:
Base-Base interactions energy: -352.259
where: short stacking energy: -134.629
Base-Backbone interact. energy: -0.289
local terms energy: -134.106219
where:
bonds (distance) C4'-P energy: -28.955
bonds (distance) P-C4' energy: -26.301
flat angles C4'-P-C4' energy: -22.639
flat angles P-C4'-P energy: -12.447
tors. eta vs tors. theta energy: -43.765
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -556.555541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.555541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.939201 (E_RNA)
where:
Base-Base interactions energy: -395.874
where: short stacking energy: -152.011
Base-Backbone interact. energy: -0.000
local terms energy: -161.065067
where:
bonds (distance) C4'-P energy: -23.807
bonds (distance) P-C4' energy: -32.108
flat angles C4'-P-C4' energy: -34.295
flat angles P-C4'-P energy: -22.701
tors. eta vs tors. theta energy: -48.154
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -555.903179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.903179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.140747 (E_RNA)
where:
Base-Base interactions energy: -393.429
where: short stacking energy: -152.128
Base-Backbone interact. energy: -0.028
local terms energy: -162.684134
where:
bonds (distance) C4'-P energy: -26.743
bonds (distance) P-C4' energy: -27.074
flat angles C4'-P-C4' energy: -34.538
flat angles P-C4'-P energy: -25.908
tors. eta vs tors. theta energy: -48.422
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -539.781077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.781077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.933218 (E_RNA)
where:
Base-Base interactions energy: -385.163
where: short stacking energy: -153.706
Base-Backbone interact. energy: -0.002
local terms energy: -154.767737
where:
bonds (distance) C4'-P energy: -26.474
bonds (distance) P-C4' energy: -30.649
flat angles C4'-P-C4' energy: -26.892
flat angles P-C4'-P energy: -23.347
tors. eta vs tors. theta energy: -47.405
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: 4, replica: 10
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -546.092671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.092671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.352544 (E_RNA)
where:
Base-Base interactions energy: -386.946
where: short stacking energy: -152.132
Base-Backbone interact. energy: -0.004
local terms energy: -159.402023
where:
bonds (distance) C4'-P energy: -21.773
bonds (distance) P-C4' energy: -31.017
flat angles C4'-P-C4' energy: -33.511
flat angles P-C4'-P energy: -24.823
tors. eta vs tors. theta energy: -48.279
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: 5, replica: 7
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -520.149533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.149533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.418404 (E_RNA)
where:
Base-Base interactions energy: -371.214
where: short stacking energy: -138.282
Base-Backbone interact. energy: -0.423
local terms energy: -148.781457
where:
bonds (distance) C4'-P energy: -27.427
bonds (distance) P-C4' energy: -29.099
flat angles C4'-P-C4' energy: -29.623
flat angles P-C4'-P energy: -19.755
tors. eta vs tors. theta energy: -42.877
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: 6, replica: 4
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -501.433152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.433152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.502059 (E_RNA)
where:
Base-Base interactions energy: -361.633
where: short stacking energy: -136.611
Base-Backbone interact. energy: -0.230
local terms energy: -139.639732
where:
bonds (distance) C4'-P energy: -25.738
bonds (distance) P-C4' energy: -18.547
flat angles C4'-P-C4' energy: -30.042
flat angles P-C4'-P energy: -20.709
tors. eta vs tors. theta energy: -44.603
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: 7, replica: 9
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -513.002539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.002539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.354022 (E_RNA)
where:
Base-Base interactions energy: -369.401
where: short stacking energy: -139.618
Base-Backbone interact. energy: -0.050
local terms energy: -143.903090
where:
bonds (distance) C4'-P energy: -30.105
bonds (distance) P-C4' energy: -23.765
flat angles C4'-P-C4' energy: -28.943
flat angles P-C4'-P energy: -18.776
tors. eta vs tors. theta energy: -42.314
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -474.178670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.178670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.753179 (E_RNA)
where:
Base-Base interactions energy: -336.560
where: short stacking energy: -123.566
Base-Backbone interact. energy: -0.240
local terms energy: -138.399733
where:
bonds (distance) C4'-P energy: -20.096
bonds (distance) P-C4' energy: -28.732
flat angles C4'-P-C4' energy: -29.795
flat angles P-C4'-P energy: -17.316
tors. eta vs tors. theta energy: -42.460
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -471.815095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.815095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.145260 (E_RNA)
where:
Base-Base interactions energy: -330.899
where: short stacking energy: -117.328
Base-Backbone interact. energy: -0.037
local terms energy: -142.208712
where:
bonds (distance) C4'-P energy: -19.047
bonds (distance) P-C4' energy: -29.767
flat angles C4'-P-C4' energy: -28.470
flat angles P-C4'-P energy: -20.781
tors. eta vs tors. theta energy: -44.144
Dist. restrs. and SS energy: 1.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -492.585552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.585552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.985443 (E_RNA)
where:
Base-Base interactions energy: -348.660
where: short stacking energy: -130.545
Base-Backbone interact. energy: -0.333
local terms energy: -143.993119
where:
bonds (distance) C4'-P energy: -25.756
bonds (distance) P-C4' energy: -19.755
flat angles C4'-P-C4' energy: -31.130
flat angles P-C4'-P energy: -19.387
tors. eta vs tors. theta energy: -47.965
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: 1, replica: 8
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -560.552204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.552204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.656476 (E_RNA)
where:
Base-Base interactions energy: -390.872
where: short stacking energy: -157.082
Base-Backbone interact. energy: -0.289
local terms energy: -169.535956
where:
bonds (distance) C4'-P energy: -29.501
bonds (distance) P-C4' energy: -32.866
flat angles C4'-P-C4' energy: -34.868
flat angles P-C4'-P energy: -26.004
tors. eta vs tors. theta energy: -46.296
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -550.767706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.767706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.959369 (E_RNA)
where:
Base-Base interactions energy: -392.051
where: short stacking energy: -147.842
Base-Backbone interact. energy: -0.020
local terms energy: -158.889050
where:
bonds (distance) C4'-P energy: -28.812
bonds (distance) P-C4' energy: -30.980
flat angles C4'-P-C4' energy: -28.941
flat angles P-C4'-P energy: -24.343
tors. eta vs tors. theta energy: -45.813
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -541.135448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.135448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.490851 (E_RNA)
where:
Base-Base interactions energy: -385.608
where: short stacking energy: -153.798
Base-Backbone interact. energy: -0.000
local terms energy: -155.882136
where:
bonds (distance) C4'-P energy: -22.282
bonds (distance) P-C4' energy: -27.397
flat angles C4'-P-C4' energy: -32.963
flat angles P-C4'-P energy: -24.029
tors. eta vs tors. theta energy: -49.211
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -528.268950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.268950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.492205 (E_RNA)
where:
Base-Base interactions energy: -380.412
where: short stacking energy: -145.500
Base-Backbone interact. energy: -0.004
local terms energy: -148.512454
where:
bonds (distance) C4'-P energy: -24.098
bonds (distance) P-C4' energy: -26.455
flat angles C4'-P-C4' energy: -31.344
flat angles P-C4'-P energy: -22.113
tors. eta vs tors. theta energy: -44.501
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -527.650604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.650604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.852622 (E_RNA)
where:
Base-Base interactions energy: -376.386
where: short stacking energy: -141.553
Base-Backbone interact. energy: -0.280
local terms energy: -151.186473
where:
bonds (distance) C4'-P energy: -25.237
bonds (distance) P-C4' energy: -27.816
flat angles C4'-P-C4' energy: -30.819
flat angles P-C4'-P energy: -20.808
tors. eta vs tors. theta energy: -46.507
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: 248
Temperature: 1.150000
Total energy: -517.874511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.874511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.048670 (E_RNA)
where:
Base-Base interactions energy: -380.581
where: short stacking energy: -140.963
Base-Backbone interact. energy: -0.006
local terms energy: -137.462082
where:
bonds (distance) C4'-P energy: -25.696
bonds (distance) P-C4' energy: -22.753
flat angles C4'-P-C4' energy: -27.903
flat angles P-C4'-P energy: -19.760
tors. eta vs tors. theta energy: -41.350
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: 7, replica: 5
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -501.564796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.564796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.029321 (E_RNA)
where:
Base-Base interactions energy: -368.716
where: short stacking energy: -146.243
Base-Backbone interact. energy: -0.016
local terms energy: -133.333523
where:
bonds (distance) C4'-P energy: -21.312
bonds (distance) P-C4' energy: -16.170
flat angles C4'-P-C4' energy: -28.989
flat angles P-C4'-P energy: -24.156
tors. eta vs tors. theta energy: -42.708
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -500.012321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.012321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.430371 (E_RNA)
where:
Base-Base interactions energy: -349.610
where: short stacking energy: -130.375
Base-Backbone interact. energy: -0.604
local terms energy: -150.216133
where:
bonds (distance) C4'-P energy: -25.545
bonds (distance) P-C4' energy: -28.531
flat angles C4'-P-C4' energy: -27.527
flat angles P-C4'-P energy: -25.028
tors. eta vs tors. theta energy: -43.586
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -474.432353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.432353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.931795 (E_RNA)
where:
Base-Base interactions energy: -331.193
where: short stacking energy: -123.100
Base-Backbone interact. energy: -0.745
local terms energy: -142.993212
where:
bonds (distance) C4'-P energy: -30.607
bonds (distance) P-C4' energy: -23.010
flat angles C4'-P-C4' energy: -29.856
flat angles P-C4'-P energy: -17.917
tors. eta vs tors. theta energy: -41.603
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: 10, replica: 6
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -498.126708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.126708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.748580 (E_RNA)
where:
Base-Base interactions energy: -360.525
where: short stacking energy: -139.291
Base-Backbone interact. energy: -0.022
local terms energy: -138.201089
where:
bonds (distance) C4'-P energy: -22.479
bonds (distance) P-C4' energy: -24.024
flat angles C4'-P-C4' energy: -29.837
flat angles P-C4'-P energy: -16.204
tors. eta vs tors. theta energy: -45.656
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: 1, replica: 8
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -559.896058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.896058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.077217 (E_RNA)
where:
Base-Base interactions energy: -388.455
where: short stacking energy: -151.041
Base-Backbone interact. energy: -0.631
local terms energy: -170.991445
where:
bonds (distance) C4'-P energy: -29.189
bonds (distance) P-C4' energy: -32.764
flat angles C4'-P-C4' energy: -34.601
flat angles P-C4'-P energy: -26.178
tors. eta vs tors. theta energy: -48.259
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: 3
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -558.079188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.079188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.336684 (E_RNA)
where:
Base-Base interactions energy: -396.737
where: short stacking energy: -155.182
Base-Backbone interact. energy: -0.001
local terms energy: -162.278540
where:
bonds (distance) C4'-P energy: -26.165
bonds (distance) P-C4' energy: -27.794
flat angles C4'-P-C4' energy: -34.408
flat angles P-C4'-P energy: -23.429
tors. eta vs tors. theta energy: -50.482
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -542.138694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.138694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.261037 (E_RNA)
where:
Base-Base interactions energy: -386.391
where: short stacking energy: -150.913
Base-Backbone interact. energy: -0.002
local terms energy: -155.868824
where:
bonds (distance) C4'-P energy: -26.777
bonds (distance) P-C4' energy: -26.549
flat angles C4'-P-C4' energy: -32.644
flat angles P-C4'-P energy: -20.352
tors. eta vs tors. theta energy: -49.547
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: 4, replica: 10
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -540.322847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.322847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.582425 (E_RNA)
where:
Base-Base interactions energy: -381.053
where: short stacking energy: -144.600
Base-Backbone interact. energy: -0.008
local terms energy: -159.520857
where:
bonds (distance) C4'-P energy: -22.693
bonds (distance) P-C4' energy: -31.736
flat angles C4'-P-C4' energy: -33.248
flat angles P-C4'-P energy: -26.176
tors. eta vs tors. theta energy: -45.667
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: 5, replica: 4
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -522.666440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.666440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.071263 (E_RNA)
where:
Base-Base interactions energy: -373.436
where: short stacking energy: -143.866
Base-Backbone interact. energy: -0.308
local terms energy: -149.700404
where:
bonds (distance) C4'-P energy: -21.753
bonds (distance) P-C4' energy: -26.530
flat angles C4'-P-C4' energy: -30.439
flat angles P-C4'-P energy: -26.397
tors. eta vs tors. theta energy: -44.580
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -508.589539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.589539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.775610 (E_RNA)
where:
Base-Base interactions energy: -361.843
where: short stacking energy: -138.074
Base-Backbone interact. energy: -0.008
local terms energy: -146.925428
where:
bonds (distance) C4'-P energy: -28.892
bonds (distance) P-C4' energy: -26.502
flat angles C4'-P-C4' energy: -30.096
flat angles P-C4'-P energy: -19.716
tors. eta vs tors. theta energy: -41.720
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -503.573300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.573300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.800007 (E_RNA)
where:
Base-Base interactions energy: -366.526
where: short stacking energy: -138.491
Base-Backbone interact. energy: -0.185
local terms energy: -137.089088
where:
bonds (distance) C4'-P energy: -21.761
bonds (distance) P-C4' energy: -27.158
flat angles C4'-P-C4' energy: -26.704
flat angles P-C4'-P energy: -18.845
tors. eta vs tors. theta energy: -42.622
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: 8, replica: 9
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -498.615938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.615938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.215421 (E_RNA)
where:
Base-Base interactions energy: -350.933
where: short stacking energy: -137.691
Base-Backbone interact. energy: 0.712
local terms energy: -148.994912
where:
bonds (distance) C4'-P energy: -31.053
bonds (distance) P-C4' energy: -28.222
flat angles C4'-P-C4' energy: -26.981
flat angles P-C4'-P energy: -17.970
tors. eta vs tors. theta energy: -44.770
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: 9, replica: 2
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -498.006048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.006048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.163602 (E_RNA)
where:
Base-Base interactions energy: -358.861
where: short stacking energy: -131.796
Base-Backbone interact. energy: -0.005
local terms energy: -140.188041
where:
bonds (distance) C4'-P energy: -21.400
bonds (distance) P-C4' energy: -27.147
flat angles C4'-P-C4' energy: -28.924
flat angles P-C4'-P energy: -18.025
tors. eta vs tors. theta energy: -44.692
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -471.588608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.588608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.233988 (E_RNA)
where:
Base-Base interactions energy: -340.731
where: short stacking energy: -130.261
Base-Backbone interact. energy: -0.050
local terms energy: -131.452774
where:
bonds (distance) C4'-P energy: -17.533
bonds (distance) P-C4' energy: -26.450
flat angles C4'-P-C4' energy: -30.251
flat angles P-C4'-P energy: -16.295
tors. eta vs tors. theta energy: -40.923
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: 1, replica: 3
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -564.869304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.869304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.049755 (E_RNA)
where:
Base-Base interactions energy: -394.555
where: short stacking energy: -155.888
Base-Backbone interact. energy: -0.002
local terms energy: -170.492181
where:
bonds (distance) C4'-P energy: -26.660
bonds (distance) P-C4' energy: -33.456
flat angles C4'-P-C4' energy: -33.161
flat angles P-C4'-P energy: -26.077
tors. eta vs tors. theta energy: -51.138
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: 8
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -548.505719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.505719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.892250 (E_RNA)
where:
Base-Base interactions energy: -382.535
where: short stacking energy: -147.433
Base-Backbone interact. energy: -0.009
local terms energy: -166.348448
where:
bonds (distance) C4'-P energy: -29.815
bonds (distance) P-C4' energy: -29.972
flat angles C4'-P-C4' energy: -36.684
flat angles P-C4'-P energy: -23.574
tors. eta vs tors. theta energy: -46.304
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -538.558912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.558912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.874850 (E_RNA)
where:
Base-Base interactions energy: -388.289
where: short stacking energy: -151.832
Base-Backbone interact. energy: -0.041
local terms energy: -150.620973
where:
bonds (distance) C4'-P energy: -22.558
bonds (distance) P-C4' energy: -24.384
flat angles C4'-P-C4' energy: -35.710
flat angles P-C4'-P energy: -20.820
tors. eta vs tors. theta energy: -47.150
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -536.338704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.338704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.375614 (E_RNA)
where:
Base-Base interactions energy: -380.030
where: short stacking energy: -142.339
Base-Backbone interact. energy: -0.047
local terms energy: -156.298004
where:
bonds (distance) C4'-P energy: -26.247
bonds (distance) P-C4' energy: -25.017
flat angles C4'-P-C4' energy: -32.743
flat angles P-C4'-P energy: -24.568
tors. eta vs tors. theta energy: -47.723
Dist. restrs. and SS energy: 0.037 (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: 5
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -525.204239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.204239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.335336 (E_RNA)
where:
Base-Base interactions energy: -378.655
where: short stacking energy: -147.715
Base-Backbone interact. energy: -0.126
local terms energy: -146.812179
where:
bonds (distance) C4'-P energy: -22.753
bonds (distance) P-C4' energy: -27.356
flat angles C4'-P-C4' energy: -29.921
flat angles P-C4'-P energy: -18.849
tors. eta vs tors. theta energy: -47.933
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -521.617743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.617743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.699517 (E_RNA)
where:
Base-Base interactions energy: -380.186
where: short stacking energy: -141.958
Base-Backbone interact. energy: -0.461
local terms energy: -141.052383
where:
bonds (distance) C4'-P energy: -26.323
bonds (distance) P-C4' energy: -21.470
flat angles C4'-P-C4' energy: -21.350
flat angles P-C4'-P energy: -23.765
tors. eta vs tors. theta energy: -48.145
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -506.770812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.770812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.218977 (E_RNA)
where:
Base-Base interactions energy: -369.214
where: short stacking energy: -141.190
Base-Backbone interact. energy: -0.012
local terms energy: -139.093853
where:
bonds (distance) C4'-P energy: -19.138
bonds (distance) P-C4' energy: -25.131
flat angles C4'-P-C4' energy: -26.829
flat angles P-C4'-P energy: -23.285
tors. eta vs tors. theta energy: -44.712
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -498.925955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.925955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.384561 (E_RNA)
where:
Base-Base interactions energy: -355.691
where: short stacking energy: -132.907
Base-Backbone interact. energy: -0.003
local terms energy: -143.690792
where:
bonds (distance) C4'-P energy: -23.354
bonds (distance) P-C4' energy: -23.400
flat angles C4'-P-C4' energy: -27.215
flat angles P-C4'-P energy: -23.711
tors. eta vs tors. theta energy: -46.010
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -484.858899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.858899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.335848 (E_RNA)
where:
Base-Base interactions energy: -354.619
where: short stacking energy: -134.968
Base-Backbone interact. energy: -0.684
local terms energy: -130.033386
where:
bonds (distance) C4'-P energy: -21.948
bonds (distance) P-C4' energy: -20.019
flat angles C4'-P-C4' energy: -27.343
flat angles P-C4'-P energy: -16.507
tors. eta vs tors. theta energy: -44.216
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: 10, replica: 6
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -491.941072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.941072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.301330 (E_RNA)
where:
Base-Base interactions energy: -357.007
where: short stacking energy: -139.424
Base-Backbone interact. energy: -0.180
local terms energy: -136.072346
where:
bonds (distance) C4'-P energy: -16.813
bonds (distance) P-C4' energy: -28.393
flat angles C4'-P-C4' energy: -30.196
flat angles P-C4'-P energy: -15.660
tors. eta vs tors. theta energy: -45.010
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -560.013185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.013185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.218782 (E_RNA)
where:
Base-Base interactions energy: -399.629
where: short stacking energy: -160.560
Base-Backbone interact. energy: -0.002
local terms energy: -160.587800
where:
bonds (distance) C4'-P energy: -19.107
bonds (distance) P-C4' energy: -30.705
flat angles C4'-P-C4' energy: -35.804
flat angles P-C4'-P energy: -27.606
tors. eta vs tors. theta energy: -47.366
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: 251
Temperature: 0.950000
Total energy: -542.535485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.535485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.660940 (E_RNA)
where:
Base-Base interactions energy: -388.323
where: short stacking energy: -153.885
Base-Backbone interact. energy: -0.007
local terms energy: -154.331112
where:
bonds (distance) C4'-P energy: -23.424
bonds (distance) P-C4' energy: -27.479
flat angles C4'-P-C4' energy: -28.352
flat angles P-C4'-P energy: -27.926
tors. eta vs tors. theta energy: -47.150
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: 3, replica: 10
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -542.507213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.507213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.806859 (E_RNA)
where:
Base-Base interactions energy: -389.324
where: short stacking energy: -148.870
Base-Backbone interact. energy: -0.057
local terms energy: -153.562415
where:
bonds (distance) C4'-P energy: -27.178
bonds (distance) P-C4' energy: -28.089
flat angles C4'-P-C4' energy: -30.407
flat angles P-C4'-P energy: -21.777
tors. eta vs tors. theta energy: -46.111
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -538.154026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.154026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.237372 (E_RNA)
where:
Base-Base interactions energy: -385.995
where: short stacking energy: -148.149
Base-Backbone interact. energy: -0.007
local terms energy: -153.381332
where:
bonds (distance) C4'-P energy: -25.028
bonds (distance) P-C4' energy: -23.088
flat angles C4'-P-C4' energy: -31.665
flat angles P-C4'-P energy: -26.880
tors. eta vs tors. theta energy: -46.721
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -526.675991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.675991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.078747 (E_RNA)
where:
Base-Base interactions energy: -380.755
where: short stacking energy: -145.068
Base-Backbone interact. energy: -0.164
local terms energy: -146.159489
where:
bonds (distance) C4'-P energy: -16.625
bonds (distance) P-C4' energy: -27.222
flat angles C4'-P-C4' energy: -32.788
flat angles P-C4'-P energy: -20.968
tors. eta vs tors. theta energy: -48.556
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -514.599747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.599747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.752799 (E_RNA)
where:
Base-Base interactions energy: -376.245
where: short stacking energy: -143.692
Base-Backbone interact. energy: -0.026
local terms energy: -138.481700
where:
bonds (distance) C4'-P energy: -16.887
bonds (distance) P-C4' energy: -29.404
flat angles C4'-P-C4' energy: -33.197
flat angles P-C4'-P energy: -14.088
tors. eta vs tors. theta energy: -44.906
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: 7, replica: 4
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -514.982520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.982520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.182817 (E_RNA)
where:
Base-Base interactions energy: -374.082
where: short stacking energy: -145.515
Base-Backbone interact. energy: -0.287
local terms energy: -140.813880
where:
bonds (distance) C4'-P energy: -18.596
bonds (distance) P-C4' energy: -28.896
flat angles C4'-P-C4' energy: -31.070
flat angles P-C4'-P energy: -18.497
tors. eta vs tors. theta energy: -43.755
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: 8, replica: 2
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -505.093165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.093165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.795039 (E_RNA)
where:
Base-Base interactions energy: -361.977
where: short stacking energy: -144.435
Base-Backbone interact. energy: -0.989
local terms energy: -142.829042
where:
bonds (distance) C4'-P energy: -15.431
bonds (distance) P-C4' energy: -28.219
flat angles C4'-P-C4' energy: -32.335
flat angles P-C4'-P energy: -20.451
tors. eta vs tors. theta energy: -46.393
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: 9, replica: 7
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -492.710999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.710999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.068482 (E_RNA)
where:
Base-Base interactions energy: -351.743
where: short stacking energy: -130.662
Base-Backbone interact. energy: -0.045
local terms energy: -141.280430
where:
bonds (distance) C4'-P energy: -24.038
bonds (distance) P-C4' energy: -25.612
flat angles C4'-P-C4' energy: -25.706
flat angles P-C4'-P energy: -20.869
tors. eta vs tors. theta energy: -45.055
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: 10, replica: 6
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -479.618163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.618163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.381624 (E_RNA)
where:
Base-Base interactions energy: -353.733
where: short stacking energy: -138.583
Base-Backbone interact. energy: -0.009
local terms energy: -127.778544
where:
bonds (distance) C4'-P energy: -22.406
bonds (distance) P-C4' energy: -13.506
flat angles C4'-P-C4' energy: -26.202
flat angles P-C4'-P energy: -22.888
tors. eta vs tors. theta energy: -42.778
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -560.976960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.976960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.270939 (E_RNA)
where:
Base-Base interactions energy: -397.187
where: short stacking energy: -153.721
Base-Backbone interact. energy: -0.003
local terms energy: -164.080898
where:
bonds (distance) C4'-P energy: -29.511
bonds (distance) P-C4' energy: -27.700
flat angles C4'-P-C4' energy: -31.986
flat angles P-C4'-P energy: -24.330
tors. eta vs tors. theta energy: -50.555
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -545.975558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.975558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.235953 (E_RNA)
where:
Base-Base interactions energy: -390.026
where: short stacking energy: -153.828
Base-Backbone interact. energy: -0.246
local terms energy: -155.963950
where:
bonds (distance) C4'-P energy: -24.914
bonds (distance) P-C4' energy: -23.670
flat angles C4'-P-C4' energy: -33.163
flat angles P-C4'-P energy: -26.163
tors. eta vs tors. theta energy: -48.053
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: 3, replica: 1
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -549.472183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.472183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.024957 (E_RNA)
where:
Base-Base interactions energy: -391.533
where: short stacking energy: -154.574
Base-Backbone interact. energy: -0.286
local terms energy: -158.205971
where:
bonds (distance) C4'-P energy: -25.050
bonds (distance) P-C4' energy: -28.549
flat angles C4'-P-C4' energy: -32.498
flat angles P-C4'-P energy: -23.045
tors. eta vs tors. theta energy: -49.064
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: 10
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -529.137279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.137279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.337132 (E_RNA)
where:
Base-Base interactions energy: -382.685
where: short stacking energy: -147.069
Base-Backbone interact. energy: -0.006
local terms energy: -146.646316
where:
bonds (distance) C4'-P energy: -20.217
bonds (distance) P-C4' energy: -26.734
flat angles C4'-P-C4' energy: -25.807
flat angles P-C4'-P energy: -25.710
tors. eta vs tors. theta energy: -48.178
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: 5, replica: 9
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -523.602047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.602047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.995110 (E_RNA)
where:
Base-Base interactions energy: -366.976
where: short stacking energy: -146.478
Base-Backbone interact. energy: -0.010
local terms energy: -157.009041
where:
bonds (distance) C4'-P energy: -28.537
bonds (distance) P-C4' energy: -33.431
flat angles C4'-P-C4' energy: -28.869
flat angles P-C4'-P energy: -20.933
tors. eta vs tors. theta energy: -45.239
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: 5
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -521.754561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.754561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.943838 (E_RNA)
where:
Base-Base interactions energy: -373.596
where: short stacking energy: -150.657
Base-Backbone interact. energy: -0.610
local terms energy: -147.738273
where:
bonds (distance) C4'-P energy: -27.978
bonds (distance) P-C4' energy: -21.240
flat angles C4'-P-C4' energy: -30.714
flat angles P-C4'-P energy: -20.560
tors. eta vs tors. theta energy: -47.246
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: 7, replica: 4
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -511.477016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.477016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.527127 (E_RNA)
where:
Base-Base interactions energy: -366.795
where: short stacking energy: -141.206
Base-Backbone interact. energy: -0.007
local terms energy: -144.724567
where:
bonds (distance) C4'-P energy: -23.021
bonds (distance) P-C4' energy: -23.491
flat angles C4'-P-C4' energy: -29.778
flat angles P-C4'-P energy: -20.266
tors. eta vs tors. theta energy: -48.169
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -497.143660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.143660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.081506 (E_RNA)
where:
Base-Base interactions energy: -343.820
where: short stacking energy: -125.889
Base-Backbone interact. energy: -0.659
local terms energy: -153.628153
where:
bonds (distance) C4'-P energy: -25.327
bonds (distance) P-C4' energy: -31.559
flat angles C4'-P-C4' energy: -31.776
flat angles P-C4'-P energy: -23.150
tors. eta vs tors. theta energy: -41.816
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -498.548914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.548914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.853617 (E_RNA)
where:
Base-Base interactions energy: -354.274
where: short stacking energy: -138.645
Base-Backbone interact. energy: -0.018
local terms energy: -144.562050
where:
bonds (distance) C4'-P energy: -24.367
bonds (distance) P-C4' energy: -24.652
flat angles C4'-P-C4' energy: -30.667
flat angles P-C4'-P energy: -19.869
tors. eta vs tors. theta energy: -45.008
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: 10, replica: 7
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -475.665544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.665544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.275669 (E_RNA)
where:
Base-Base interactions energy: -350.157
where: short stacking energy: -122.784
Base-Backbone interact. energy: -0.154
local terms energy: -125.964858
where:
bonds (distance) C4'-P energy: -16.326
bonds (distance) P-C4' energy: -21.004
flat angles C4'-P-C4' energy: -25.014
flat angles P-C4'-P energy: -22.629
tors. eta vs tors. theta energy: -40.992
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: 1, replica: 3
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -559.551151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.551151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.707865 (E_RNA)
where:
Base-Base interactions energy: -400.497
where: short stacking energy: -157.831
Base-Backbone interact. energy: -0.123
local terms energy: -159.140488
where:
bonds (distance) C4'-P energy: -30.401
bonds (distance) P-C4' energy: -23.972
flat angles C4'-P-C4' energy: -31.500
flat angles P-C4'-P energy: -22.019
tors. eta vs tors. theta energy: -51.248
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -545.730964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.730964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.009387 (E_RNA)
where:
Base-Base interactions energy: -392.258
where: short stacking energy: -151.552
Base-Backbone interact. energy: -0.175
local terms energy: -153.575904
where:
bonds (distance) C4'-P energy: -20.203
bonds (distance) P-C4' energy: -29.374
flat angles C4'-P-C4' energy: -33.358
flat angles P-C4'-P energy: -23.998
tors. eta vs tors. theta energy: -46.643
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: 1
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -548.647876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.647876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.441613 (E_RNA)
where:
Base-Base interactions energy: -390.399
where: short stacking energy: -156.214
Base-Backbone interact. energy: -0.003
local terms energy: -160.175546
where:
bonds (distance) C4'-P energy: -25.774
bonds (distance) P-C4' energy: -30.064
flat angles C4'-P-C4' energy: -30.706
flat angles P-C4'-P energy: -22.454
tors. eta vs tors. theta energy: -51.177
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -522.593397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.593397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.901975 (E_RNA)
where:
Base-Base interactions energy: -371.018
where: short stacking energy: -142.658
Base-Backbone interact. energy: -0.037
local terms energy: -151.847839
where:
bonds (distance) C4'-P energy: -26.665
bonds (distance) P-C4' energy: -31.296
flat angles C4'-P-C4' energy: -28.048
flat angles P-C4'-P energy: -23.777
tors. eta vs tors. theta energy: -42.061
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: 5, replica: 9
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -527.648775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.648775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.912087 (E_RNA)
where:
Base-Base interactions energy: -375.338
where: short stacking energy: -142.999
Base-Backbone interact. energy: -0.400
local terms energy: -152.174653
where:
bonds (distance) C4'-P energy: -19.729
bonds (distance) P-C4' energy: -29.938
flat angles C4'-P-C4' energy: -27.149
flat angles P-C4'-P energy: -26.721
tors. eta vs tors. theta energy: -48.637
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: 5
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -524.759985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.759985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.874307 (E_RNA)
where:
Base-Base interactions energy: -382.072
where: short stacking energy: -143.212
Base-Backbone interact. energy: -0.005
local terms energy: -142.799063
where:
bonds (distance) C4'-P energy: -24.708
bonds (distance) P-C4' energy: -30.628
flat angles C4'-P-C4' energy: -28.209
flat angles P-C4'-P energy: -15.967
tors. eta vs tors. theta energy: -43.287
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -496.293189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.293189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.575707 (E_RNA)
where:
Base-Base interactions energy: -352.481
where: short stacking energy: -132.873
Base-Backbone interact. energy: -0.846
local terms energy: -143.248715
where:
bonds (distance) C4'-P energy: -21.763
bonds (distance) P-C4' energy: -28.925
flat angles C4'-P-C4' energy: -27.686
flat angles P-C4'-P energy: -21.630
tors. eta vs tors. theta energy: -43.245
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: 8, replica: 6
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -490.164592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.164592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.298779 (E_RNA)
where:
Base-Base interactions energy: -356.851
where: short stacking energy: -137.602
Base-Backbone interact. energy: -0.004
local terms energy: -133.443844
where:
bonds (distance) C4'-P energy: -22.765
bonds (distance) P-C4' energy: -14.510
flat angles C4'-P-C4' energy: -31.312
flat angles P-C4'-P energy: -19.247
tors. eta vs tors. theta energy: -45.609
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: 9, replica: 2
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -496.368475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.368475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.742882 (E_RNA)
where:
Base-Base interactions energy: -366.020
where: short stacking energy: -139.111
Base-Backbone interact. energy: -0.002
local terms energy: -130.953507
where:
bonds (distance) C4'-P energy: -25.022
bonds (distance) P-C4' energy: -18.422
flat angles C4'-P-C4' energy: -28.975
flat angles P-C4'-P energy: -17.012
tors. eta vs tors. theta energy: -41.522
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -484.485305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.485305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.642048 (E_RNA)
where:
Base-Base interactions energy: -348.382
where: short stacking energy: -133.100
Base-Backbone interact. energy: -0.205
local terms energy: -136.232028
where:
bonds (distance) C4'-P energy: -24.086
bonds (distance) P-C4' energy: -20.820
flat angles C4'-P-C4' energy: -26.144
flat angles P-C4'-P energy: -19.508
tors. eta vs tors. theta energy: -45.674
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -564.304879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.304879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.473789 (E_RNA)
where:
Base-Base interactions energy: -397.487
where: short stacking energy: -151.012
Base-Backbone interact. energy: -0.042
local terms energy: -167.233520
where:
bonds (distance) C4'-P energy: -29.704
bonds (distance) P-C4' energy: -33.071
flat angles C4'-P-C4' energy: -30.726
flat angles P-C4'-P energy: -25.006
tors. eta vs tors. theta energy: -48.725
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -556.383524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.383524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.758223 (E_RNA)
where:
Base-Base interactions energy: -385.695
where: short stacking energy: -150.777
Base-Backbone interact. energy: -0.015
local terms energy: -171.048167
where:
bonds (distance) C4'-P energy: -32.945
bonds (distance) P-C4' energy: -30.338
flat angles C4'-P-C4' energy: -33.832
flat angles P-C4'-P energy: -26.970
tors. eta vs tors. theta energy: -46.962
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: 10
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -543.662582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.662582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.746399 (E_RNA)
where:
Base-Base interactions energy: -381.526
where: short stacking energy: -149.388
Base-Backbone interact. energy: -0.019
local terms energy: -162.202276
where:
bonds (distance) C4'-P energy: -30.618
bonds (distance) P-C4' energy: -27.492
flat angles C4'-P-C4' energy: -32.779
flat angles P-C4'-P energy: -22.455
tors. eta vs tors. theta energy: -48.858
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -531.396262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.396262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.005291 (E_RNA)
where:
Base-Base interactions energy: -381.806
where: short stacking energy: -144.441
Base-Backbone interact. energy: -0.740
local terms energy: -149.459294
where:
bonds (distance) C4'-P energy: -23.786
bonds (distance) P-C4' energy: -28.200
flat angles C4'-P-C4' energy: -29.047
flat angles P-C4'-P energy: -25.640
tors. eta vs tors. theta energy: -42.787
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -527.418376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.418376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.845457 (E_RNA)
where:
Base-Base interactions energy: -380.110
where: short stacking energy: -144.786
Base-Backbone interact. energy: -0.001
local terms energy: -147.734824
where:
bonds (distance) C4'-P energy: -22.328
bonds (distance) P-C4' energy: -23.533
flat angles C4'-P-C4' energy: -32.797
flat angles P-C4'-P energy: -24.579
tors. eta vs tors. theta energy: -44.498
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: 6, replica: 5
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -528.097516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.097516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.220529 (E_RNA)
where:
Base-Base interactions energy: -371.378
where: short stacking energy: -145.589
Base-Backbone interact. energy: -0.134
local terms energy: -156.709093
where:
bonds (distance) C4'-P energy: -27.945
bonds (distance) P-C4' energy: -29.498
flat angles C4'-P-C4' energy: -32.720
flat angles P-C4'-P energy: -20.628
tors. eta vs tors. theta energy: -45.919
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: 7, replica: 6
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -507.390478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.390478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.825826 (E_RNA)
where:
Base-Base interactions energy: -364.128
where: short stacking energy: -136.093
Base-Backbone interact. energy: -0.368
local terms energy: -143.330063
where:
bonds (distance) C4'-P energy: -24.259
bonds (distance) P-C4' energy: -26.447
flat angles C4'-P-C4' energy: -29.100
flat angles P-C4'-P energy: -20.782
tors. eta vs tors. theta energy: -42.742
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: 4
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -501.930611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.930611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.305934 (E_RNA)
where:
Base-Base interactions energy: -361.991
where: short stacking energy: -139.702
Base-Backbone interact. energy: -0.001
local terms energy: -140.313345
where:
bonds (distance) C4'-P energy: -13.692
bonds (distance) P-C4' energy: -29.826
flat angles C4'-P-C4' energy: -32.652
flat angles P-C4'-P energy: -18.962
tors. eta vs tors. theta energy: -45.182
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -490.313200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.313200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.853809 (E_RNA)
where:
Base-Base interactions energy: -362.898
where: short stacking energy: -126.940
Base-Backbone interact. energy: -0.277
local terms energy: -127.678760
where:
bonds (distance) C4'-P energy: -20.150
bonds (distance) P-C4' energy: -25.103
flat angles C4'-P-C4' energy: -25.260
flat angles P-C4'-P energy: -20.893
tors. eta vs tors. theta energy: -36.274
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: 10, replica: 2
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -480.515881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.515881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.313081 (E_RNA)
where:
Base-Base interactions energy: -349.467
where: short stacking energy: -136.176
Base-Backbone interact. energy: 1.995
local terms energy: -134.257579
where:
bonds (distance) C4'-P energy: -15.960
bonds (distance) P-C4' energy: -27.263
flat angles C4'-P-C4' energy: -26.501
flat angles P-C4'-P energy: -19.636
tors. eta vs tors. theta energy: -44.899
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -559.988350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.988350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.173076 (E_RNA)
where:
Base-Base interactions energy: -398.841
where: short stacking energy: -156.373
Base-Backbone interact. energy: -0.001
local terms energy: -161.331192
where:
bonds (distance) C4'-P energy: -27.186
bonds (distance) P-C4' energy: -32.176
flat angles C4'-P-C4' energy: -30.606
flat angles P-C4'-P energy: -25.129
tors. eta vs tors. theta energy: -46.235
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: 2, replica: 3
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -544.335536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.335536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.761274 (E_RNA)
where:
Base-Base interactions energy: -382.551
where: short stacking energy: -152.476
Base-Backbone interact. energy: -0.002
local terms energy: -162.393604
where:
bonds (distance) C4'-P energy: -28.002
bonds (distance) P-C4' energy: -27.765
flat angles C4'-P-C4' energy: -32.430
flat angles P-C4'-P energy: -24.334
tors. eta vs tors. theta energy: -49.862
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -536.353704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.353704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.576662 (E_RNA)
where:
Base-Base interactions energy: -383.803
where: short stacking energy: -147.553
Base-Backbone interact. energy: -0.036
local terms energy: -153.021500
where:
bonds (distance) C4'-P energy: -28.162
bonds (distance) P-C4' energy: -21.425
flat angles C4'-P-C4' energy: -29.040
flat angles P-C4'-P energy: -25.861
tors. eta vs tors. theta energy: -48.534
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -521.334925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.334925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.791047 (E_RNA)
where:
Base-Base interactions energy: -365.275
where: short stacking energy: -137.683
Base-Backbone interact. energy: -0.019
local terms energy: -156.497102
where:
bonds (distance) C4'-P energy: -31.070
bonds (distance) P-C4' energy: -29.791
flat angles C4'-P-C4' energy: -29.921
flat angles P-C4'-P energy: -21.748
tors. eta vs tors. theta energy: -43.966
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: 255
Temperature: 1.100000
Total energy: -522.005735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.005735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.294568 (E_RNA)
where:
Base-Base interactions energy: -382.931
where: short stacking energy: -151.368
Base-Backbone interact. energy: -0.001
local terms energy: -139.363009
where:
bonds (distance) C4'-P energy: -23.316
bonds (distance) P-C4' energy: -21.762
flat angles C4'-P-C4' energy: -26.327
flat angles P-C4'-P energy: -19.627
tors. eta vs tors. theta energy: -48.331
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: 6
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -520.681401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.681401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.929154 (E_RNA)
where:
Base-Base interactions energy: -366.067
where: short stacking energy: -135.127
Base-Backbone interact. energy: -0.010
local terms energy: -154.852077
where:
bonds (distance) C4'-P energy: -29.952
bonds (distance) P-C4' energy: -25.723
flat angles C4'-P-C4' energy: -32.156
flat angles P-C4'-P energy: -26.094
tors. eta vs tors. theta energy: -40.927
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: 5
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -517.183055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.183055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.469678 (E_RNA)
where:
Base-Base interactions energy: -364.478
where: short stacking energy: -135.936
Base-Backbone interact. energy: -0.011
local terms energy: -152.980973
where:
bonds (distance) C4'-P energy: -20.624
bonds (distance) P-C4' energy: -29.461
flat angles C4'-P-C4' energy: -29.440
flat angles P-C4'-P energy: -25.009
tors. eta vs tors. theta energy: -48.447
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: 8, replica: 7
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -495.320103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.320103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.817713 (E_RNA)
where:
Base-Base interactions energy: -359.551
where: short stacking energy: -138.619
Base-Backbone interact. energy: -0.829
local terms energy: -135.437952
where:
bonds (distance) C4'-P energy: -19.508
bonds (distance) P-C4' energy: -27.165
flat angles C4'-P-C4' energy: -23.305
flat angles P-C4'-P energy: -22.715
tors. eta vs tors. theta energy: -42.743
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: 4
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -488.421812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.421812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.637636 (E_RNA)
where:
Base-Base interactions energy: -354.198
where: short stacking energy: -132.087
Base-Backbone interact. energy: -0.063
local terms energy: -134.376615
where:
bonds (distance) C4'-P energy: -12.773
bonds (distance) P-C4' energy: -25.599
flat angles C4'-P-C4' energy: -30.055
flat angles P-C4'-P energy: -19.731
tors. eta vs tors. theta energy: -46.218
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: 10, replica: 2
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -481.340565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.340565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.706113 (E_RNA)
where:
Base-Base interactions energy: -348.680
where: short stacking energy: -127.438
Base-Backbone interact. energy: -0.008
local terms energy: -133.018888
where:
bonds (distance) C4'-P energy: -23.077
bonds (distance) P-C4' energy: -23.529
flat angles C4'-P-C4' energy: -27.612
flat angles P-C4'-P energy: -19.058
tors. eta vs tors. theta energy: -39.743
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: 1, replica: 8
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -556.731089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.731089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.955864 (E_RNA)
where:
Base-Base interactions energy: -401.037
where: short stacking energy: -150.944
Base-Backbone interact. energy: -0.046
local terms energy: -155.872441
where:
bonds (distance) C4'-P energy: -26.137
bonds (distance) P-C4' energy: -23.721
flat angles C4'-P-C4' energy: -29.773
flat angles P-C4'-P energy: -27.696
tors. eta vs tors. theta energy: -48.545
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: 2, replica: 3
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -561.035076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.035076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.140081 (E_RNA)
where:
Base-Base interactions energy: -403.281
where: short stacking energy: -159.331
Base-Backbone interact. energy: -0.412
local terms energy: -157.446242
where:
bonds (distance) C4'-P energy: -23.440
bonds (distance) P-C4' energy: -29.267
flat angles C4'-P-C4' energy: -30.353
flat angles P-C4'-P energy: -25.109
tors. eta vs tors. theta energy: -49.277
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -534.275275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.275275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.696978 (E_RNA)
where:
Base-Base interactions energy: -382.329
where: short stacking energy: -146.469
Base-Backbone interact. energy: -0.130
local terms energy: -152.237692
where:
bonds (distance) C4'-P energy: -22.183
bonds (distance) P-C4' energy: -26.759
flat angles C4'-P-C4' energy: -34.855
flat angles P-C4'-P energy: -21.930
tors. eta vs tors. theta energy: -46.511
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -532.556730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.556730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.719294 (E_RNA)
where:
Base-Base interactions energy: -384.332
where: short stacking energy: -149.499
Base-Backbone interact. energy: -0.312
local terms energy: -148.074890
where:
bonds (distance) C4'-P energy: -19.065
bonds (distance) P-C4' energy: -23.935
flat angles C4'-P-C4' energy: -32.377
flat angles P-C4'-P energy: -23.253
tors. eta vs tors. theta energy: -49.445
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: 5, replica: 6
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -524.742544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.742544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.155707 (E_RNA)
where:
Base-Base interactions energy: -378.334
where: short stacking energy: -140.231
Base-Backbone interact. energy: -0.004
local terms energy: -146.817828
where:
bonds (distance) C4'-P energy: -25.995
bonds (distance) P-C4' energy: -25.666
flat angles C4'-P-C4' energy: -27.650
flat angles P-C4'-P energy: -24.632
tors. eta vs tors. theta energy: -42.874
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -524.556597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.556597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.920246 (E_RNA)
where:
Base-Base interactions energy: -365.545
where: short stacking energy: -139.787
Base-Backbone interact. energy: -0.483
local terms energy: -158.892405
where:
bonds (distance) C4'-P energy: -28.577
bonds (distance) P-C4' energy: -24.968
flat angles C4'-P-C4' energy: -34.338
flat angles P-C4'-P energy: -25.182
tors. eta vs tors. theta energy: -45.827
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: 7, replica: 5
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -517.658434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.658434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.616046 (E_RNA)
where:
Base-Base interactions energy: -367.687
where: short stacking energy: -142.898
Base-Backbone interact. energy: -0.049
local terms energy: -150.880589
where:
bonds (distance) C4'-P energy: -28.603
bonds (distance) P-C4' energy: -26.481
flat angles C4'-P-C4' energy: -32.334
flat angles P-C4'-P energy: -17.730
tors. eta vs tors. theta energy: -45.733
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: 8, replica: 7
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -494.417171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.417171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.539359 (E_RNA)
where:
Base-Base interactions energy: -360.801
where: short stacking energy: -141.031
Base-Backbone interact. energy: -0.013
local terms energy: -136.525197
where:
bonds (distance) C4'-P energy: -17.163
bonds (distance) P-C4' energy: -26.032
flat angles C4'-P-C4' energy: -28.531
flat angles P-C4'-P energy: -18.272
tors. eta vs tors. theta energy: -46.527
Dist. restrs. and SS energy: 2.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -500.401832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.401832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.122545 (E_RNA)
where:
Base-Base interactions energy: -367.111
where: short stacking energy: -142.878
Base-Backbone interact. energy: -0.256
local terms energy: -133.755090
where:
bonds (distance) C4'-P energy: -19.369
bonds (distance) P-C4' energy: -23.332
flat angles C4'-P-C4' energy: -32.349
flat angles P-C4'-P energy: -13.270
tors. eta vs tors. theta energy: -45.435
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -478.010668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.010668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.393331 (E_RNA)
where:
Base-Base interactions energy: -340.372
where: short stacking energy: -127.733
Base-Backbone interact. energy: -0.294
local terms energy: -137.727536
where:
bonds (distance) C4'-P energy: -28.251
bonds (distance) P-C4' energy: -19.370
flat angles C4'-P-C4' energy: -31.802
flat angles P-C4'-P energy: -14.221
tors. eta vs tors. theta energy: -44.083
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: 1, replica: 8
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -559.100573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.100573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.349005 (E_RNA)
where:
Base-Base interactions energy: -399.329
where: short stacking energy: -161.458
Base-Backbone interact. energy: -0.238
local terms energy: -159.781361
where:
bonds (distance) C4'-P energy: -25.390
bonds (distance) P-C4' energy: -29.383
flat angles C4'-P-C4' energy: -32.616
flat angles P-C4'-P energy: -23.845
tors. eta vs tors. theta energy: -48.546
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: 257
Temperature: 0.950000
Total energy: -554.176466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.176466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.352801 (E_RNA)
where:
Base-Base interactions energy: -394.368
where: short stacking energy: -156.799
Base-Backbone interact. energy: -0.001
local terms energy: -159.983333
where:
bonds (distance) C4'-P energy: -25.823
bonds (distance) P-C4' energy: -29.549
flat angles C4'-P-C4' energy: -32.809
flat angles P-C4'-P energy: -23.941
tors. eta vs tors. theta energy: -47.862
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: 3, replica: 3
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -541.796447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.796447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.914623 (E_RNA)
where:
Base-Base interactions energy: -379.185
where: short stacking energy: -150.015
Base-Backbone interact. energy: -0.002
local terms energy: -162.728113
where:
bonds (distance) C4'-P energy: -29.299
bonds (distance) P-C4' energy: -30.836
flat angles C4'-P-C4' energy: -31.618
flat angles P-C4'-P energy: -24.842
tors. eta vs tors. theta energy: -46.133
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: 4, replica: 10
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -538.203038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.203038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.286608 (E_RNA)
where:
Base-Base interactions energy: -387.752
where: short stacking energy: -147.674
Base-Backbone interact. energy: -0.028
local terms energy: -150.506710
where:
bonds (distance) C4'-P energy: -26.285
bonds (distance) P-C4' energy: -28.312
flat angles C4'-P-C4' energy: -29.746
flat angles P-C4'-P energy: -21.018
tors. eta vs tors. theta energy: -45.145
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -525.704440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.704440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.838418 (E_RNA)
where:
Base-Base interactions energy: -379.625
where: short stacking energy: -149.007
Base-Backbone interact. energy: -0.068
local terms energy: -146.145615
where:
bonds (distance) C4'-P energy: -20.771
bonds (distance) P-C4' energy: -26.844
flat angles C4'-P-C4' energy: -27.483
flat angles P-C4'-P energy: -24.665
tors. eta vs tors. theta energy: -46.383
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: 6, replica: 5
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -520.956263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.956263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.511085 (E_RNA)
where:
Base-Base interactions energy: -369.930
where: short stacking energy: -143.366
Base-Backbone interact. energy: -0.138
local terms energy: -151.443463
where:
bonds (distance) C4'-P energy: -25.784
bonds (distance) P-C4' energy: -30.108
flat angles C4'-P-C4' energy: -26.931
flat angles P-C4'-P energy: -21.569
tors. eta vs tors. theta energy: -47.052
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: 7, replica: 9
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -510.538485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.538485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.881154 (E_RNA)
where:
Base-Base interactions energy: -360.667
where: short stacking energy: -134.853
Base-Backbone interact. energy: -0.002
local terms energy: -150.212635
where:
bonds (distance) C4'-P energy: -17.322
bonds (distance) P-C4' energy: -30.353
flat angles C4'-P-C4' energy: -31.180
flat angles P-C4'-P energy: -25.572
tors. eta vs tors. theta energy: -45.785
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: 2
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -497.720935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.720935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.664114 (E_RNA)
where:
Base-Base interactions energy: -359.636
where: short stacking energy: -139.750
Base-Backbone interact. energy: -0.056
local terms energy: -140.321774
where:
bonds (distance) C4'-P energy: -19.734
bonds (distance) P-C4' energy: -25.101
flat angles C4'-P-C4' energy: -32.136
flat angles P-C4'-P energy: -17.179
tors. eta vs tors. theta energy: -46.173
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -486.244979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.244979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.501664 (E_RNA)
where:
Base-Base interactions energy: -358.945
where: short stacking energy: -127.487
Base-Backbone interact. energy: -0.047
local terms energy: -127.509534
where:
bonds (distance) C4'-P energy: -20.332
bonds (distance) P-C4' energy: -23.363
flat angles C4'-P-C4' energy: -23.087
flat angles P-C4'-P energy: -21.071
tors. eta vs tors. theta energy: -39.657
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: 10, replica: 4
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -467.854661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.854661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.124645 (E_RNA)
where:
Base-Base interactions energy: -340.064
where: short stacking energy: -126.134
Base-Backbone interact. energy: -1.274
local terms energy: -127.786627
where:
bonds (distance) C4'-P energy: -19.595
bonds (distance) P-C4' energy: -28.354
flat angles C4'-P-C4' energy: -25.720
flat angles P-C4'-P energy: -14.382
tors. eta vs tors. theta energy: -39.736
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: 1
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -557.652462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.652462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.818173 (E_RNA)
where:
Base-Base interactions energy: -394.592
where: short stacking energy: -151.559
Base-Backbone interact. energy: -0.041
local terms energy: -163.185123
where:
bonds (distance) C4'-P energy: -28.759
bonds (distance) P-C4' energy: -29.147
flat angles C4'-P-C4' energy: -33.526
flat angles P-C4'-P energy: -24.039
tors. eta vs tors. theta energy: -47.715
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: 8
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -545.712968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.712968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.885925 (E_RNA)
where:
Base-Base interactions energy: -384.775
where: short stacking energy: -143.071
Base-Backbone interact. energy: -0.005
local terms energy: -161.106351
where:
bonds (distance) C4'-P energy: -30.619
bonds (distance) P-C4' energy: -29.175
flat angles C4'-P-C4' energy: -31.950
flat angles P-C4'-P energy: -24.474
tors. eta vs tors. theta energy: -44.888
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: 3, replica: 10
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -544.735500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.735500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.948946 (E_RNA)
where:
Base-Base interactions energy: -386.882
where: short stacking energy: -151.384
Base-Backbone interact. energy: 0.627
local terms energy: -158.693703
where:
bonds (distance) C4'-P energy: -22.522
bonds (distance) P-C4' energy: -29.279
flat angles C4'-P-C4' energy: -33.287
flat angles P-C4'-P energy: -21.091
tors. eta vs tors. theta energy: -52.515
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: 4, replica: 3
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -524.378423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.378423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.517724 (E_RNA)
where:
Base-Base interactions energy: -372.150
where: short stacking energy: -133.897
Base-Backbone interact. energy: -0.047
local terms energy: -152.320678
where:
bonds (distance) C4'-P energy: -28.098
bonds (distance) P-C4' energy: -27.470
flat angles C4'-P-C4' energy: -27.922
flat angles P-C4'-P energy: -28.376
tors. eta vs tors. theta energy: -40.455
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: 5, replica: 5
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -510.352721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.352721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.739793 (E_RNA)
where:
Base-Base interactions energy: -365.954
where: short stacking energy: -143.505
Base-Backbone interact. energy: -0.380
local terms energy: -144.406352
where:
bonds (distance) C4'-P energy: -24.684
bonds (distance) P-C4' energy: -30.225
flat angles C4'-P-C4' energy: -28.929
flat angles P-C4'-P energy: -17.472
tors. eta vs tors. theta energy: -43.096
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: 6
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -513.078766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.078766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.478610 (E_RNA)
where:
Base-Base interactions energy: -361.323
where: short stacking energy: -140.485
Base-Backbone interact. energy: -0.008
local terms energy: -152.147946
where:
bonds (distance) C4'-P energy: -26.209
bonds (distance) P-C4' energy: -27.452
flat angles C4'-P-C4' energy: -27.158
flat angles P-C4'-P energy: -26.450
tors. eta vs tors. theta energy: -44.879
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: 7, replica: 9
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -507.657479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.657479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.928197 (E_RNA)
where:
Base-Base interactions energy: -360.471
where: short stacking energy: -139.155
Base-Backbone interact. energy: -0.015
local terms energy: -147.832941
where:
bonds (distance) C4'-P energy: -25.614
bonds (distance) P-C4' energy: -26.283
flat angles C4'-P-C4' energy: -27.659
flat angles P-C4'-P energy: -21.193
tors. eta vs tors. theta energy: -47.085
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -509.228109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.228109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.705466 (E_RNA)
where:
Base-Base interactions energy: -358.234
where: short stacking energy: -136.735
Base-Backbone interact. energy: -0.008
local terms energy: -152.246281
where:
bonds (distance) C4'-P energy: -31.426
bonds (distance) P-C4' energy: -24.394
flat angles C4'-P-C4' energy: -28.637
flat angles P-C4'-P energy: -24.153
tors. eta vs tors. theta energy: -43.636
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -484.305685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.305685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.779816 (E_RNA)
where:
Base-Base interactions energy: -351.658
where: short stacking energy: -129.512
Base-Backbone interact. energy: -0.673
local terms energy: -132.449079
where:
bonds (distance) C4'-P energy: -18.034
bonds (distance) P-C4' energy: -24.936
flat angles C4'-P-C4' energy: -26.620
flat angles P-C4'-P energy: -18.806
tors. eta vs tors. theta energy: -44.054
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: 4
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -480.011720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.011720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.174183 (E_RNA)
where:
Base-Base interactions energy: -355.399
where: short stacking energy: -131.685
Base-Backbone interact. energy: 1.815
local terms energy: -126.590798
where:
bonds (distance) C4'-P energy: -18.284
bonds (distance) P-C4' energy: -20.752
flat angles C4'-P-C4' energy: -25.531
flat angles P-C4'-P energy: -18.752
tors. eta vs tors. theta energy: -43.271
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: 1
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -562.313407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.313407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.403188 (E_RNA)
where:
Base-Base interactions energy: -390.728
where: short stacking energy: -152.568
Base-Backbone interact. energy: -0.006
local terms energy: -171.669337
where:
bonds (distance) C4'-P energy: -30.233
bonds (distance) P-C4' energy: -31.428
flat angles C4'-P-C4' energy: -34.822
flat angles P-C4'-P energy: -23.491
tors. eta vs tors. theta energy: -51.696
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -553.502391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.502391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.726894 (E_RNA)
where:
Base-Base interactions energy: -394.583
where: short stacking energy: -153.842
Base-Backbone interact. energy: -0.001
local terms energy: -159.142155
where:
bonds (distance) C4'-P energy: -30.297
bonds (distance) P-C4' energy: -27.977
flat angles C4'-P-C4' energy: -33.256
flat angles P-C4'-P energy: -22.956
tors. eta vs tors. theta energy: -44.656
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: 3, replica: 8
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -533.390892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.390892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.655458 (E_RNA)
where:
Base-Base interactions energy: -379.389
where: short stacking energy: -140.113
Base-Backbone interact. energy: -0.257
local terms energy: -154.009422
where:
bonds (distance) C4'-P energy: -25.664
bonds (distance) P-C4' energy: -30.884
flat angles C4'-P-C4' energy: -32.963
flat angles P-C4'-P energy: -20.602
tors. eta vs tors. theta energy: -43.896
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: 3
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -546.088087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.088087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.567916 (E_RNA)
where:
Base-Base interactions energy: -382.873
where: short stacking energy: -146.935
Base-Backbone interact. energy: -0.082
local terms energy: -163.612336
where:
bonds (distance) C4'-P energy: -28.230
bonds (distance) P-C4' energy: -29.924
flat angles C4'-P-C4' energy: -29.972
flat angles P-C4'-P energy: -25.343
tors. eta vs tors. theta energy: -50.144
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: 5
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -521.946095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.946095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.420848 (E_RNA)
where:
Base-Base interactions energy: -363.894
where: short stacking energy: -144.999
Base-Backbone interact. energy: -0.000
local terms energy: -160.485979
where:
bonds (distance) C4'-P energy: -31.766
bonds (distance) P-C4' energy: -29.367
flat angles C4'-P-C4' energy: -27.618
flat angles P-C4'-P energy: -22.505
tors. eta vs tors. theta energy: -49.231
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.960 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -510.912884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.912884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.356962 (E_RNA)
where:
Base-Base interactions energy: -374.087
where: short stacking energy: -139.477
Base-Backbone interact. energy: -0.077
local terms energy: -137.192900
where:
bonds (distance) C4'-P energy: -22.400
bonds (distance) P-C4' energy: -22.341
flat angles C4'-P-C4' energy: -26.561
flat angles P-C4'-P energy: -23.703
tors. eta vs tors. theta energy: -42.188
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: 7, replica: 9
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -505.649286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.649286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.664750 (E_RNA)
where:
Base-Base interactions energy: -362.350
where: short stacking energy: -135.338
Base-Backbone interact. energy: -0.257
local terms energy: -144.057811
where:
bonds (distance) C4'-P energy: -27.418
bonds (distance) P-C4' energy: -19.348
flat angles C4'-P-C4' energy: -29.946
flat angles P-C4'-P energy: -23.836
tors. eta vs tors. theta energy: -43.509
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: 8, replica: 2
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -511.306535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.306535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.442540 (E_RNA)
where:
Base-Base interactions energy: -363.207
where: short stacking energy: -141.377
Base-Backbone interact. energy: -0.185
local terms energy: -148.050491
where:
bonds (distance) C4'-P energy: -22.417
bonds (distance) P-C4' energy: -24.596
flat angles C4'-P-C4' energy: -29.932
flat angles P-C4'-P energy: -23.215
tors. eta vs tors. theta energy: -47.889
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: 9, replica: 7
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -487.609085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.609085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.960008 (E_RNA)
where:
Base-Base interactions energy: -351.096
where: short stacking energy: -133.000
Base-Backbone interact. energy: -0.182
local terms energy: -138.558073
where:
bonds (distance) C4'-P energy: -21.138
bonds (distance) P-C4' energy: -22.909
flat angles C4'-P-C4' energy: -30.693
flat angles P-C4'-P energy: -18.772
tors. eta vs tors. theta energy: -45.046
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -451.593586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.593586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.102754 (E_RNA)
where:
Base-Base interactions energy: -323.983
where: short stacking energy: -114.317
Base-Backbone interact. energy: 0.557
local terms energy: -128.676061
where:
bonds (distance) C4'-P energy: -22.077
bonds (distance) P-C4' energy: -27.864
flat angles C4'-P-C4' energy: -24.559
flat angles P-C4'-P energy: -17.210
tors. eta vs tors. theta energy: -36.966
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: 1
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -556.199001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.199001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.557096 (E_RNA)
where:
Base-Base interactions energy: -393.102
where: short stacking energy: -150.880
Base-Backbone interact. energy: -0.003
local terms energy: -163.451738
where:
bonds (distance) C4'-P energy: -29.266
bonds (distance) P-C4' energy: -26.848
flat angles C4'-P-C4' energy: -33.484
flat angles P-C4'-P energy: -26.079
tors. eta vs tors. theta energy: -47.776
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: 10
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -543.706655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.706655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.756355 (E_RNA)
where:
Base-Base interactions energy: -382.092
where: short stacking energy: -149.587
Base-Backbone interact. energy: -0.248
local terms energy: -161.416410
where:
bonds (distance) C4'-P energy: -29.612
bonds (distance) P-C4' energy: -28.595
flat angles C4'-P-C4' energy: -31.889
flat angles P-C4'-P energy: -23.974
tors. eta vs tors. theta energy: -47.346
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -550.084961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.084961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.444704 (E_RNA)
where:
Base-Base interactions energy: -391.848
where: short stacking energy: -157.308
Base-Backbone interact. energy: -0.001
local terms energy: -158.848749
where:
bonds (distance) C4'-P energy: -28.070
bonds (distance) P-C4' energy: -27.969
flat angles C4'-P-C4' energy: -33.368
flat angles P-C4'-P energy: -21.690
tors. eta vs tors. theta energy: -47.752
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -532.896901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.896901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.275336 (E_RNA)
where:
Base-Base interactions energy: -388.768
where: short stacking energy: -149.592
Base-Backbone interact. energy: -0.002
local terms energy: -144.504570
where:
bonds (distance) C4'-P energy: -19.304
bonds (distance) P-C4' energy: -26.967
flat angles C4'-P-C4' energy: -31.299
flat angles P-C4'-P energy: -20.400
tors. eta vs tors. theta energy: -46.535
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -528.641013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.641013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.881805 (E_RNA)
where:
Base-Base interactions energy: -374.179
where: short stacking energy: -140.112
Base-Backbone interact. energy: -0.000
local terms energy: -154.714133
where:
bonds (distance) C4'-P energy: -25.311
bonds (distance) P-C4' energy: -23.374
flat angles C4'-P-C4' energy: -30.896
flat angles P-C4'-P energy: -26.121
tors. eta vs tors. theta energy: -49.012
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -506.860363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.860363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.149957 (E_RNA)
where:
Base-Base interactions energy: -363.850
where: short stacking energy: -137.644
Base-Backbone interact. energy: -0.018
local terms energy: -143.282306
where:
bonds (distance) C4'-P energy: -20.972
bonds (distance) P-C4' energy: -27.106
flat angles C4'-P-C4' energy: -26.641
flat angles P-C4'-P energy: -23.132
tors. eta vs tors. theta energy: -45.431
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: 7, replica: 2
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -503.878836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.878836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.173253 (E_RNA)
where:
Base-Base interactions energy: -370.563
where: short stacking energy: -139.948
Base-Backbone interact. energy: -0.166
local terms energy: -133.444424
where:
bonds (distance) C4'-P energy: -19.380
bonds (distance) P-C4' energy: -24.318
flat angles C4'-P-C4' energy: -28.971
flat angles P-C4'-P energy: -16.902
tors. eta vs tors. theta energy: -43.872
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: 8, replica: 9
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -493.991953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.991953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.349609 (E_RNA)
where:
Base-Base interactions energy: -349.201
where: short stacking energy: -127.720
Base-Backbone interact. energy: -0.005
local terms energy: -145.558604
where:
bonds (distance) C4'-P energy: -28.376
bonds (distance) P-C4' energy: -24.466
flat angles C4'-P-C4' energy: -31.683
flat angles P-C4'-P energy: -17.321
tors. eta vs tors. theta energy: -43.713
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -489.272091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.272091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.628204 (E_RNA)
where:
Base-Base interactions energy: -356.442
where: short stacking energy: -137.191
Base-Backbone interact. energy: -0.616
local terms energy: -132.570474
where:
bonds (distance) C4'-P energy: -19.717
bonds (distance) P-C4' energy: -22.538
flat angles C4'-P-C4' energy: -27.547
flat angles P-C4'-P energy: -18.478
tors. eta vs tors. theta energy: -44.289
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: 10, replica: 4
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -445.729820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.729820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.150113 (E_RNA)
where:
Base-Base interactions energy: -332.473
where: short stacking energy: -113.633
Base-Backbone interact. energy: -0.310
local terms energy: -113.367246
where:
bonds (distance) C4'-P energy: -14.278
bonds (distance) P-C4' energy: -24.115
flat angles C4'-P-C4' energy: -19.522
flat angles P-C4'-P energy: -15.689
tors. eta vs tors. theta energy: -39.763
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: 1, replica: 1
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -561.399469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.399469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.858691 (E_RNA)
where:
Base-Base interactions energy: -402.760
where: short stacking energy: -161.240
Base-Backbone interact. energy: -0.321
local terms energy: -158.777874
where:
bonds (distance) C4'-P energy: -28.772
bonds (distance) P-C4' energy: -27.107
flat angles C4'-P-C4' energy: -30.368
flat angles P-C4'-P energy: -22.675
tors. eta vs tors. theta energy: -49.855
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -555.763890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.763890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.884320 (E_RNA)
where:
Base-Base interactions energy: -402.056
where: short stacking energy: -157.515
Base-Backbone interact. energy: -0.088
local terms energy: -154.661348
where:
bonds (distance) C4'-P energy: -23.875
bonds (distance) P-C4' energy: -28.280
flat angles C4'-P-C4' energy: -30.948
flat angles P-C4'-P energy: -24.781
tors. eta vs tors. theta energy: -46.777
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -540.940277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.940277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.431532 (E_RNA)
where:
Base-Base interactions energy: -386.943
where: short stacking energy: -151.256
Base-Backbone interact. energy: -0.284
local terms energy: -154.382190
where:
bonds (distance) C4'-P energy: -26.321
bonds (distance) P-C4' energy: -26.915
flat angles C4'-P-C4' energy: -30.108
flat angles P-C4'-P energy: -22.766
tors. eta vs tors. theta energy: -48.272
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -535.686815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.686815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.930528 (E_RNA)
where:
Base-Base interactions energy: -381.071
where: short stacking energy: -146.593
Base-Backbone interact. energy: -0.049
local terms energy: -154.810091
where:
bonds (distance) C4'-P energy: -28.013
bonds (distance) P-C4' energy: -24.583
flat angles C4'-P-C4' energy: -29.373
flat angles P-C4'-P energy: -25.786
tors. eta vs tors. theta energy: -47.056
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: 5, replica: 8
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -519.580420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.580420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.870900 (E_RNA)
where:
Base-Base interactions energy: -371.775
where: short stacking energy: -149.340
Base-Backbone interact. energy: -0.242
local terms energy: -147.854279
where:
bonds (distance) C4'-P energy: -24.857
bonds (distance) P-C4' energy: -28.539
flat angles C4'-P-C4' energy: -23.936
flat angles P-C4'-P energy: -24.084
tors. eta vs tors. theta energy: -46.439
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: 6, replica: 2
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -515.311095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.311095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.557114 (E_RNA)
where:
Base-Base interactions energy: -374.165
where: short stacking energy: -138.050
Base-Backbone interact. energy: -0.001
local terms energy: -141.391332
where:
bonds (distance) C4'-P energy: -23.001
bonds (distance) P-C4' energy: -19.397
flat angles C4'-P-C4' energy: -31.317
flat angles P-C4'-P energy: -20.121
tors. eta vs tors. theta energy: -47.556
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: 7, replica: 6
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -506.077252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.077252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.246652 (E_RNA)
where:
Base-Base interactions energy: -366.886
where: short stacking energy: -140.598
Base-Backbone interact. energy: -0.072
local terms energy: -140.581412
where:
bonds (distance) C4'-P energy: -17.682
bonds (distance) P-C4' energy: -26.949
flat angles C4'-P-C4' energy: -30.535
flat angles P-C4'-P energy: -20.196
tors. eta vs tors. theta energy: -45.220
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -490.797561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.797561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.951295 (E_RNA)
where:
Base-Base interactions energy: -373.018
where: short stacking energy: -144.461
Base-Backbone interact. energy: -0.016
local terms energy: -117.916542
where:
bonds (distance) C4'-P energy: -13.313
bonds (distance) P-C4' energy: -20.619
flat angles C4'-P-C4' energy: -23.932
flat angles P-C4'-P energy: -16.317
tors. eta vs tors. theta energy: -43.736
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: 9, replica: 9
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -468.736984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.736984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.749696 (E_RNA)
where:
Base-Base interactions energy: -343.865
where: short stacking energy: -120.814
Base-Backbone interact. energy: -0.264
local terms energy: -124.621321
where:
bonds (distance) C4'-P energy: -22.638
bonds (distance) P-C4' energy: -20.403
flat angles C4'-P-C4' energy: -24.694
flat angles P-C4'-P energy: -19.573
tors. eta vs tors. theta energy: -37.313
Dist. restrs. and SS energy: 0.013 (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: 4
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -445.955852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.955852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.563701 (E_RNA)
where:
Base-Base interactions energy: -325.061
where: short stacking energy: -118.728
Base-Backbone interact. energy: -0.201
local terms energy: -124.061516
where:
bonds (distance) C4'-P energy: -26.240
bonds (distance) P-C4' energy: -24.442
flat angles C4'-P-C4' energy: -24.828
flat angles P-C4'-P energy: -10.583
tors. eta vs tors. theta energy: -37.968
Dist. restrs. and SS energy: 0.608 (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: 1
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -554.841631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.841631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.081141 (E_RNA)
where:
Base-Base interactions energy: -398.118
where: short stacking energy: -155.823
Base-Backbone interact. energy: -0.411
local terms energy: -156.552951
where:
bonds (distance) C4'-P energy: -28.852
bonds (distance) P-C4' energy: -28.071
flat angles C4'-P-C4' energy: -27.958
flat angles P-C4'-P energy: -23.526
tors. eta vs tors. theta energy: -48.146
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: 3
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -555.010275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.010275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.126983 (E_RNA)
where:
Base-Base interactions energy: -391.970
where: short stacking energy: -153.258
Base-Backbone interact. energy: -0.157
local terms energy: -162.999556
where:
bonds (distance) C4'-P energy: -27.116
bonds (distance) P-C4' energy: -30.345
flat angles C4'-P-C4' energy: -32.629
flat angles P-C4'-P energy: -22.902
tors. eta vs tors. theta energy: -50.008
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: 3, replica: 10
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -539.115147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.115147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.508669 (E_RNA)
where:
Base-Base interactions energy: -378.512
where: short stacking energy: -144.115
Base-Backbone interact. energy: -0.042
local terms energy: -160.954715
where:
bonds (distance) C4'-P energy: -24.410
bonds (distance) P-C4' energy: -27.042
flat angles C4'-P-C4' energy: -33.413
flat angles P-C4'-P energy: -25.320
tors. eta vs tors. theta energy: -50.771
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -540.513862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.513862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.760693 (E_RNA)
where:
Base-Base interactions energy: -381.120
where: short stacking energy: -146.363
Base-Backbone interact. energy: -0.032
local terms energy: -159.666321
where:
bonds (distance) C4'-P energy: -24.646
bonds (distance) P-C4' energy: -28.604
flat angles C4'-P-C4' energy: -32.048
flat angles P-C4'-P energy: -25.537
tors. eta vs tors. theta energy: -48.832
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -515.599351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.599351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.864642 (E_RNA)
where:
Base-Base interactions energy: -372.491
where: short stacking energy: -138.325
Base-Backbone interact. energy: -0.065
local terms energy: -143.308098
where:
bonds (distance) C4'-P energy: -23.078
bonds (distance) P-C4' energy: -26.999
flat angles C4'-P-C4' energy: -29.719
flat angles P-C4'-P energy: -18.946
tors. eta vs tors. theta energy: -44.566
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -510.421109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.421109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.759514 (E_RNA)
where:
Base-Base interactions energy: -377.857
where: short stacking energy: -149.637
Base-Backbone interact. energy: -0.629
local terms energy: -132.273944
where:
bonds (distance) C4'-P energy: -20.836
bonds (distance) P-C4' energy: -20.730
flat angles C4'-P-C4' energy: -30.263
flat angles P-C4'-P energy: -18.567
tors. eta vs tors. theta energy: -41.878
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: 7, replica: 7
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -514.567894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.567894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.741508 (E_RNA)
where:
Base-Base interactions energy: -373.380
where: short stacking energy: -137.928
Base-Backbone interact. energy: -0.123
local terms energy: -141.238029
where:
bonds (distance) C4'-P energy: -27.141
bonds (distance) P-C4' energy: -24.138
flat angles C4'-P-C4' energy: -27.004
flat angles P-C4'-P energy: -20.136
tors. eta vs tors. theta energy: -42.819
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: 8, replica: 6
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -506.102312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.102312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.754820 (E_RNA)
where:
Base-Base interactions energy: -360.276
where: short stacking energy: -141.448
Base-Backbone interact. energy: -0.016
local terms energy: -146.462759
where:
bonds (distance) C4'-P energy: -21.540
bonds (distance) P-C4' energy: -25.760
flat angles C4'-P-C4' energy: -29.542
flat angles P-C4'-P energy: -24.965
tors. eta vs tors. theta energy: -44.655
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: 9
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -496.982367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.982367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.439417 (E_RNA)
where:
Base-Base interactions energy: -361.046
where: short stacking energy: -126.821
Base-Backbone interact. energy: -0.014
local terms energy: -136.379583
where:
bonds (distance) C4'-P energy: -24.525
bonds (distance) P-C4' energy: -25.147
flat angles C4'-P-C4' energy: -24.364
flat angles P-C4'-P energy: -17.368
tors. eta vs tors. theta energy: -44.976
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: 10, replica: 4
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -438.381101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.381101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.095445 (E_RNA)
where:
Base-Base interactions energy: -323.088
where: short stacking energy: -118.144
Base-Backbone interact. energy: -0.424
local terms energy: -115.583730
where:
bonds (distance) C4'-P energy: -15.926
bonds (distance) P-C4' energy: -23.466
flat angles C4'-P-C4' energy: -21.365
flat angles P-C4'-P energy: -18.672
tors. eta vs tors. theta energy: -36.154
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: 1
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -560.693754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.693754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.986431 (E_RNA)
where:
Base-Base interactions energy: -393.651
where: short stacking energy: -154.704
Base-Backbone interact. energy: -0.001
local terms energy: -167.334379
where:
bonds (distance) C4'-P energy: -23.643
bonds (distance) P-C4' energy: -32.066
flat angles C4'-P-C4' energy: -34.242
flat angles P-C4'-P energy: -26.915
tors. eta vs tors. theta energy: -50.468
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -547.176029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.176029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.378334 (E_RNA)
where:
Base-Base interactions energy: -394.778
where: short stacking energy: -155.141
Base-Backbone interact. energy: -0.366
local terms energy: -152.621557
where:
bonds (distance) C4'-P energy: -20.497
bonds (distance) P-C4' energy: -27.829
flat angles C4'-P-C4' energy: -33.340
flat angles P-C4'-P energy: -18.865
tors. eta vs tors. theta energy: -52.091
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -541.724553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.724553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.023767 (E_RNA)
where:
Base-Base interactions energy: -393.823
where: short stacking energy: -149.938
Base-Backbone interact. energy: -0.001
local terms energy: -148.200243
where:
bonds (distance) C4'-P energy: -23.671
bonds (distance) P-C4' energy: -23.825
flat angles C4'-P-C4' energy: -34.872
flat angles P-C4'-P energy: -21.622
tors. eta vs tors. theta energy: -44.210
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: 263
Temperature: 1.050000
Total energy: -525.373366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.373366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.693436 (E_RNA)
where:
Base-Base interactions energy: -380.833
where: short stacking energy: -145.949
Base-Backbone interact. energy: -0.000
local terms energy: -144.860392
where:
bonds (distance) C4'-P energy: -14.479
bonds (distance) P-C4' energy: -24.526
flat angles C4'-P-C4' energy: -32.726
flat angles P-C4'-P energy: -26.736
tors. eta vs tors. theta energy: -46.394
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: 5, replica: 5
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -524.615953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.615953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.766447 (E_RNA)
where:
Base-Base interactions energy: -381.528
where: short stacking energy: -148.045
Base-Backbone interact. energy: -0.004
local terms energy: -143.729879
where:
bonds (distance) C4'-P energy: -29.006
bonds (distance) P-C4' energy: -18.741
flat angles C4'-P-C4' energy: -30.008
flat angles P-C4'-P energy: -17.503
tors. eta vs tors. theta energy: -48.473
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -514.181334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.181334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.437016 (E_RNA)
where:
Base-Base interactions energy: -375.625
where: short stacking energy: -148.157
Base-Backbone interact. energy: -0.815
local terms energy: -137.997300
where:
bonds (distance) C4'-P energy: -19.065
bonds (distance) P-C4' energy: -27.634
flat angles C4'-P-C4' energy: -26.921
flat angles P-C4'-P energy: -19.117
tors. eta vs tors. theta energy: -45.259
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: 8
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -510.723856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.723856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.918798 (E_RNA)
where:
Base-Base interactions energy: -372.333
where: short stacking energy: -141.749
Base-Backbone interact. energy: -0.005
local terms energy: -138.580828
where:
bonds (distance) C4'-P energy: -20.888
bonds (distance) P-C4' energy: -29.267
flat angles C4'-P-C4' energy: -23.307
flat angles P-C4'-P energy: -20.783
tors. eta vs tors. theta energy: -44.336
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: 8, replica: 9
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -504.886159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.886159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.230418 (E_RNA)
where:
Base-Base interactions energy: -363.455
where: short stacking energy: -136.075
Base-Backbone interact. energy: -0.223
local terms energy: -141.551643
where:
bonds (distance) C4'-P energy: -23.568
bonds (distance) P-C4' energy: -25.741
flat angles C4'-P-C4' energy: -29.454
flat angles P-C4'-P energy: -19.284
tors. eta vs tors. theta energy: -43.505
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: 9, replica: 6
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -498.414154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.414154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.141384 (E_RNA)
where:
Base-Base interactions energy: -358.527
where: short stacking energy: -137.640
Base-Backbone interact. energy: -0.007
local terms energy: -140.608051
where:
bonds (distance) C4'-P energy: -20.476
bonds (distance) P-C4' energy: -19.952
flat angles C4'-P-C4' energy: -30.929
flat angles P-C4'-P energy: -22.379
tors. eta vs tors. theta energy: -46.873
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: 10, replica: 4
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -456.204025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.204025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.643215 (E_RNA)
where:
Base-Base interactions energy: -335.371
where: short stacking energy: -121.021
Base-Backbone interact. energy: -0.021
local terms energy: -121.251637
where:
bonds (distance) C4'-P energy: -19.675
bonds (distance) P-C4' energy: -18.961
flat angles C4'-P-C4' energy: -24.882
flat angles P-C4'-P energy: -18.393
tors. eta vs tors. theta energy: -39.341
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: 10
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -562.195676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.195676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.498559 (E_RNA)
where:
Base-Base interactions energy: -392.330
where: short stacking energy: -154.094
Base-Backbone interact. energy: -0.006
local terms energy: -170.162804
where:
bonds (distance) C4'-P energy: -29.565
bonds (distance) P-C4' energy: -31.795
flat angles C4'-P-C4' energy: -30.792
flat angles P-C4'-P energy: -27.568
tors. eta vs tors. theta energy: -50.442
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: 1
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -552.867832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.867832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.210875 (E_RNA)
where:
Base-Base interactions energy: -390.838
where: short stacking energy: -152.152
Base-Backbone interact. energy: -0.001
local terms energy: -162.372143
where:
bonds (distance) C4'-P energy: -26.955
bonds (distance) P-C4' energy: -23.793
flat angles C4'-P-C4' energy: -35.568
flat angles P-C4'-P energy: -23.474
tors. eta vs tors. theta energy: -52.581
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: 2
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -525.209837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.209837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.536092 (E_RNA)
where:
Base-Base interactions energy: -374.252
where: short stacking energy: -142.544
Base-Backbone interact. energy: -0.436
local terms energy: -150.848634
where:
bonds (distance) C4'-P energy: -29.671
bonds (distance) P-C4' energy: -24.129
flat angles C4'-P-C4' energy: -26.551
flat angles P-C4'-P energy: -24.847
tors. eta vs tors. theta energy: -45.652
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: 3
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -546.694581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.694581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.054659 (E_RNA)
where:
Base-Base interactions energy: -376.672
where: short stacking energy: -149.503
Base-Backbone interact. energy: -0.001
local terms energy: -170.381655
where:
bonds (distance) C4'-P energy: -25.445
bonds (distance) P-C4' energy: -32.738
flat angles C4'-P-C4' energy: -34.107
flat angles P-C4'-P energy: -27.568
tors. eta vs tors. theta energy: -50.524
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -530.664341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.664341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.068884 (E_RNA)
where:
Base-Base interactions energy: -379.229
where: short stacking energy: -144.209
Base-Backbone interact. energy: -0.002
local terms energy: -151.853349
where:
bonds (distance) C4'-P energy: -28.171
bonds (distance) P-C4' energy: -25.884
flat angles C4'-P-C4' energy: -30.097
flat angles P-C4'-P energy: -21.683
tors. eta vs tors. theta energy: -46.018
Dist. restrs. and SS energy: 0.405 (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: 264
Temperature: 1.150000
Total energy: -514.370339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.370339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.710919 (E_RNA)
where:
Base-Base interactions energy: -358.868
where: short stacking energy: -137.416
Base-Backbone interact. energy: -0.157
local terms energy: -156.983044
where:
bonds (distance) C4'-P energy: -24.355
bonds (distance) P-C4' energy: -29.649
flat angles C4'-P-C4' energy: -34.343
flat angles P-C4'-P energy: -21.020
tors. eta vs tors. theta energy: -47.616
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -503.769850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.769850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.218948 (E_RNA)
where:
Base-Base interactions energy: -357.152
where: short stacking energy: -135.557
Base-Backbone interact. energy: -0.082
local terms energy: -146.985476
where:
bonds (distance) C4'-P energy: -27.555
bonds (distance) P-C4' energy: -23.300
flat angles C4'-P-C4' energy: -28.948
flat angles P-C4'-P energy: -20.682
tors. eta vs tors. theta energy: -46.499
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: 8, replica: 9
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -498.576586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.576586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.037517 (E_RNA)
where:
Base-Base interactions energy: -356.697
where: short stacking energy: -140.648
Base-Backbone interact. energy: -0.115
local terms energy: -142.225233
where:
bonds (distance) C4'-P energy: -25.490
bonds (distance) P-C4' energy: -28.009
flat angles C4'-P-C4' energy: -27.838
flat angles P-C4'-P energy: -16.458
tors. eta vs tors. theta energy: -44.430
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: 9, replica: 6
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -490.978064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.978064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.445456 (E_RNA)
where:
Base-Base interactions energy: -349.331
where: short stacking energy: -128.490
Base-Backbone interact. energy: -0.052
local terms energy: -142.062870
where:
bonds (distance) C4'-P energy: -21.478
bonds (distance) P-C4' energy: -24.134
flat angles C4'-P-C4' energy: -31.836
flat angles P-C4'-P energy: -21.550
tors. eta vs tors. theta energy: -43.064
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: 10, replica: 4
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -453.154990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.154990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.685147 (E_RNA)
where:
Base-Base interactions energy: -326.629
where: short stacking energy: -113.476
Base-Backbone interact. energy: -0.656
local terms energy: -126.399654
where:
bonds (distance) C4'-P energy: -12.875
bonds (distance) P-C4' energy: -27.398
flat angles C4'-P-C4' energy: -26.902
flat angles P-C4'-P energy: -20.323
tors. eta vs tors. theta energy: -38.901
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: 1, replica: 10
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -556.074657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.074657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.391212 (E_RNA)
where:
Base-Base interactions energy: -391.229
where: short stacking energy: -149.818
Base-Backbone interact. energy: -0.007
local terms energy: -165.155033
where:
bonds (distance) C4'-P energy: -32.514
bonds (distance) P-C4' energy: -26.617
flat angles C4'-P-C4' energy: -31.990
flat angles P-C4'-P energy: -27.427
tors. eta vs tors. theta energy: -46.607
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -560.254730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.254730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.410380 (E_RNA)
where:
Base-Base interactions energy: -400.776
where: short stacking energy: -155.702
Base-Backbone interact. energy: -0.003
local terms energy: -159.630802
where:
bonds (distance) C4'-P energy: -27.084
bonds (distance) P-C4' energy: -25.278
flat angles C4'-P-C4' energy: -31.698
flat angles P-C4'-P energy: -23.526
tors. eta vs tors. theta energy: -52.044
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -519.538927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.538927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.712127 (E_RNA)
where:
Base-Base interactions energy: -371.255
where: short stacking energy: -141.827
Base-Backbone interact. energy: -0.028
local terms energy: -148.429532
where:
bonds (distance) C4'-P energy: -26.868
bonds (distance) P-C4' energy: -25.826
flat angles C4'-P-C4' energy: -29.309
flat angles P-C4'-P energy: -21.151
tors. eta vs tors. theta energy: -45.276
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: 4, replica: 5
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -541.751209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.751209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.180715 (E_RNA)
where:
Base-Base interactions energy: -388.092
where: short stacking energy: -149.638
Base-Backbone interact. energy: -0.000
local terms energy: -154.412108
where:
bonds (distance) C4'-P energy: -23.436
bonds (distance) P-C4' energy: -24.739
flat angles C4'-P-C4' energy: -31.743
flat angles P-C4'-P energy: -26.029
tors. eta vs tors. theta energy: -48.465
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -532.160390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.160390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.356796 (E_RNA)
where:
Base-Base interactions energy: -373.889
where: short stacking energy: -139.091
Base-Backbone interact. energy: -0.001
local terms energy: -158.466510
where:
bonds (distance) C4'-P energy: -27.130
bonds (distance) P-C4' energy: -28.354
flat angles C4'-P-C4' energy: -29.198
flat angles P-C4'-P energy: -25.132
tors. eta vs tors. theta energy: -48.652
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: 6, replica: 7
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -530.868457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.868457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.181940 (E_RNA)
where:
Base-Base interactions energy: -382.357
where: short stacking energy: -148.274
Base-Backbone interact. energy: -0.170
local terms energy: -150.279188
where:
bonds (distance) C4'-P energy: -25.490
bonds (distance) P-C4' energy: -26.696
flat angles C4'-P-C4' energy: -30.165
flat angles P-C4'-P energy: -21.635
tors. eta vs tors. theta energy: -46.294
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -503.320205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.320205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.450618 (E_RNA)
where:
Base-Base interactions energy: -357.319
where: short stacking energy: -132.005
Base-Backbone interact. energy: 0.999
local terms energy: -147.130773
where:
bonds (distance) C4'-P energy: -24.203
bonds (distance) P-C4' energy: -26.730
flat angles C4'-P-C4' energy: -31.929
flat angles P-C4'-P energy: -23.160
tors. eta vs tors. theta energy: -41.108
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: 8, replica: 6
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -512.237979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.237979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.401965 (E_RNA)
where:
Base-Base interactions energy: -361.831
where: short stacking energy: -143.209
Base-Backbone interact. energy: -0.003
local terms energy: -150.568099
where:
bonds (distance) C4'-P energy: -28.739
bonds (distance) P-C4' energy: -24.447
flat angles C4'-P-C4' energy: -27.799
flat angles P-C4'-P energy: -28.843
tors. eta vs tors. theta energy: -40.740
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: 9, replica: 9
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -487.284774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.284774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.495008 (E_RNA)
where:
Base-Base interactions energy: -356.807
where: short stacking energy: -140.858
Base-Backbone interact. energy: -0.456
local terms energy: -133.831170
where:
bonds (distance) C4'-P energy: -15.370
bonds (distance) P-C4' energy: -26.670
flat angles C4'-P-C4' energy: -26.852
flat angles P-C4'-P energy: -19.343
tors. eta vs tors. theta energy: -45.596
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.599 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -478.011464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.011464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.290149 (E_RNA)
where:
Base-Base interactions energy: -342.103
where: short stacking energy: -123.503
Base-Backbone interact. energy: -0.006
local terms energy: -136.180583
where:
bonds (distance) C4'-P energy: -14.845
bonds (distance) P-C4' energy: -29.264
flat angles C4'-P-C4' energy: -24.966
flat angles P-C4'-P energy: -23.597
tors. eta vs tors. theta energy: -43.509
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: 1, replica: 10
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -561.353458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.353458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.715191 (E_RNA)
where:
Base-Base interactions energy: -389.604
where: short stacking energy: -149.484
Base-Backbone interact. energy: -0.001
local terms energy: -172.109660
where:
bonds (distance) C4'-P energy: -32.267
bonds (distance) P-C4' energy: -30.956
flat angles C4'-P-C4' energy: -30.181
flat angles P-C4'-P energy: -26.585
tors. eta vs tors. theta energy: -52.121
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -550.077049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.077049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.476413 (E_RNA)
where:
Base-Base interactions energy: -387.794
where: short stacking energy: -154.018
Base-Backbone interact. energy: -0.041
local terms energy: -162.641154
where:
bonds (distance) C4'-P energy: -28.387
bonds (distance) P-C4' energy: -25.079
flat angles C4'-P-C4' energy: -34.150
flat angles P-C4'-P energy: -24.948
tors. eta vs tors. theta energy: -50.077
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: 3, replica: 5
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -535.668947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.668947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.132491 (E_RNA)
where:
Base-Base interactions energy: -384.084
where: short stacking energy: -149.362
Base-Backbone interact. energy: -0.000
local terms energy: -156.355170
where:
bonds (distance) C4'-P energy: -27.501
bonds (distance) P-C4' energy: -26.022
flat angles C4'-P-C4' energy: -32.369
flat angles P-C4'-P energy: -22.935
tors. eta vs tors. theta energy: -47.528
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.307 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -518.835848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.835848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.972315 (E_RNA)
where:
Base-Base interactions energy: -377.979
where: short stacking energy: -144.543
Base-Backbone interact. energy: -0.082
local terms energy: -140.911505
where:
bonds (distance) C4'-P energy: -21.669
bonds (distance) P-C4' energy: -25.098
flat angles C4'-P-C4' energy: -29.488
flat angles P-C4'-P energy: -19.337
tors. eta vs tors. theta energy: -45.320
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: 5, replica: 3
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -533.440040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.440040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.643736 (E_RNA)
where:
Base-Base interactions energy: -390.615
where: short stacking energy: -155.226
Base-Backbone interact. energy: -0.003
local terms energy: -143.026445
where:
bonds (distance) C4'-P energy: -18.704
bonds (distance) P-C4' energy: -17.380
flat angles C4'-P-C4' energy: -32.870
flat angles P-C4'-P energy: -23.296
tors. eta vs tors. theta energy: -50.777
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: 6, replica: 7
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -522.952741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.952741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.392375 (E_RNA)
where:
Base-Base interactions energy: -369.996
where: short stacking energy: -144.468
Base-Backbone interact. energy: -0.001
local terms energy: -153.395873
where:
bonds (distance) C4'-P energy: -24.574
bonds (distance) P-C4' energy: -22.257
flat angles C4'-P-C4' energy: -30.666
flat angles P-C4'-P energy: -27.358
tors. eta vs tors. theta energy: -48.541
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -521.220440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.220440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.472285 (E_RNA)
where:
Base-Base interactions energy: -367.476
where: short stacking energy: -147.876
Base-Backbone interact. energy: -0.020
local terms energy: -153.975764
where:
bonds (distance) C4'-P energy: -30.528
bonds (distance) P-C4' energy: -22.876
flat angles C4'-P-C4' energy: -31.915
flat angles P-C4'-P energy: -22.476
tors. eta vs tors. theta energy: -46.181
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: 8, replica: 8
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -502.202103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.202103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.799609 (E_RNA)
where:
Base-Base interactions energy: -363.043
where: short stacking energy: -137.709
Base-Backbone interact. energy: 0.169
local terms energy: -139.925262
where:
bonds (distance) C4'-P energy: -24.361
bonds (distance) P-C4' energy: -25.880
flat angles C4'-P-C4' energy: -29.933
flat angles P-C4'-P energy: -16.093
tors. eta vs tors. theta energy: -43.658
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: 9, replica: 4
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -482.471033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.471033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.064144 (E_RNA)
where:
Base-Base interactions energy: -350.306
where: short stacking energy: -138.268
Base-Backbone interact. energy: 0.768
local terms energy: -133.776902
where:
bonds (distance) C4'-P energy: -25.637
bonds (distance) P-C4' energy: -23.918
flat angles C4'-P-C4' energy: -24.261
flat angles P-C4'-P energy: -16.810
tors. eta vs tors. theta energy: -43.151
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -473.274798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.274798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.003743 (E_RNA)
where:
Base-Base interactions energy: -350.076
where: short stacking energy: -134.074
Base-Backbone interact. energy: -0.037
local terms energy: -124.474011
where:
bonds (distance) C4'-P energy: -15.815
bonds (distance) P-C4' energy: -12.535
flat angles C4'-P-C4' energy: -29.117
flat angles P-C4'-P energy: -26.943
tors. eta vs tors. theta energy: -40.065
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -557.823110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.823110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.045204 (E_RNA)
where:
Base-Base interactions energy: -392.109
where: short stacking energy: -154.713
Base-Backbone interact. energy: -0.002
local terms energy: -165.934198
where:
bonds (distance) C4'-P energy: -32.725
bonds (distance) P-C4' energy: -30.371
flat angles C4'-P-C4' energy: -32.644
flat angles P-C4'-P energy: -19.138
tors. eta vs tors. theta energy: -51.056
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: 5
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -558.695216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.695216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.081319 (E_RNA)
where:
Base-Base interactions energy: -387.942
where: short stacking energy: -151.054
Base-Backbone interact. energy: -0.001
local terms energy: -171.138731
where:
bonds (distance) C4'-P energy: -29.671
bonds (distance) P-C4' energy: -32.726
flat angles C4'-P-C4' energy: -35.791
flat angles P-C4'-P energy: -24.832
tors. eta vs tors. theta energy: -48.119
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -545.225244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.225244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.864068 (E_RNA)
where:
Base-Base interactions energy: -389.162
where: short stacking energy: -150.546
Base-Backbone interact. energy: -0.086
local terms energy: -156.615968
where:
bonds (distance) C4'-P energy: -30.184
bonds (distance) P-C4' energy: -25.178
flat angles C4'-P-C4' energy: -30.996
flat angles P-C4'-P energy: -24.893
tors. eta vs tors. theta energy: -45.365
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: 4, replica: 3
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -532.668346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.668346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.020818 (E_RNA)
where:
Base-Base interactions energy: -380.769
where: short stacking energy: -147.157
Base-Backbone interact. energy: -0.104
local terms energy: -152.147937
where:
bonds (distance) C4'-P energy: -26.431
bonds (distance) P-C4' energy: -26.646
flat angles C4'-P-C4' energy: -29.619
flat angles P-C4'-P energy: -19.419
tors. eta vs tors. theta energy: -50.033
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: 2
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -504.921356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.921356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.413358 (E_RNA)
where:
Base-Base interactions energy: -361.019
where: short stacking energy: -135.228
Base-Backbone interact. energy: -0.003
local terms energy: -144.706042
where:
bonds (distance) C4'-P energy: -26.417
bonds (distance) P-C4' energy: -22.933
flat angles C4'-P-C4' energy: -26.923
flat angles P-C4'-P energy: -20.760
tors. eta vs tors. theta energy: -47.672
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -511.596674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.596674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.674805 (E_RNA)
where:
Base-Base interactions energy: -361.753
where: short stacking energy: -135.406
Base-Backbone interact. energy: -0.111
local terms energy: -149.810887
where:
bonds (distance) C4'-P energy: -26.582
bonds (distance) P-C4' energy: -26.636
flat angles C4'-P-C4' energy: -29.746
flat angles P-C4'-P energy: -22.333
tors. eta vs tors. theta energy: -44.514
Dist. restrs. and SS energy: 0.078 (S_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: 267
Temperature: 1.200000
Total energy: -511.049874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.049874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.336871 (E_RNA)
where:
Base-Base interactions energy: -372.653
where: short stacking energy: -141.351
Base-Backbone interact. energy: -0.041
local terms energy: -138.971782
where:
bonds (distance) C4'-P energy: -15.666
bonds (distance) P-C4' energy: -25.502
flat angles C4'-P-C4' energy: -31.496
flat angles P-C4'-P energy: -20.135
tors. eta vs tors. theta energy: -46.172
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -485.013170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.013170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.777126 (E_RNA)
where:
Base-Base interactions energy: -352.943
where: short stacking energy: -129.493
Base-Backbone interact. energy: -0.108
local terms energy: -134.274006
where:
bonds (distance) C4'-P energy: -23.676
bonds (distance) P-C4' energy: -21.892
flat angles C4'-P-C4' energy: -28.674
flat angles P-C4'-P energy: -18.795
tors. eta vs tors. theta energy: -41.237
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -490.381785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.381785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.949287 (E_RNA)
where:
Base-Base interactions energy: -353.970
where: short stacking energy: -138.446
Base-Backbone interact. energy: -0.050
local terms energy: -137.024652
where:
bonds (distance) C4'-P energy: -21.893
bonds (distance) P-C4' energy: -24.025
flat angles C4'-P-C4' energy: -28.668
flat angles P-C4'-P energy: -20.391
tors. eta vs tors. theta energy: -42.047
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -461.906318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.906318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.437563 (E_RNA)
where:
Base-Base interactions energy: -349.098
where: short stacking energy: -126.384
Base-Backbone interact. energy: -0.759
local terms energy: -112.580643
where:
bonds (distance) C4'-P energy: -21.583
bonds (distance) P-C4' energy: -21.050
flat angles C4'-P-C4' energy: -20.892
flat angles P-C4'-P energy: -15.721
tors. eta vs tors. theta energy: -33.335
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: 5
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -573.151108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.151108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.536304 (E_RNA)
where:
Base-Base interactions energy: -397.387
where: short stacking energy: -156.697
Base-Backbone interact. energy: -0.575
local terms energy: -175.653851
where:
bonds (distance) C4'-P energy: -30.223
bonds (distance) P-C4' energy: -33.310
flat angles C4'-P-C4' energy: -34.773
flat angles P-C4'-P energy: -27.315
tors. eta vs tors. theta energy: -50.033
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -552.314845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.314845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.784278 (E_RNA)
where:
Base-Base interactions energy: -393.320
where: short stacking energy: -150.030
Base-Backbone interact. energy: -0.169
local terms energy: -159.294651
where:
bonds (distance) C4'-P energy: -26.126
bonds (distance) P-C4' energy: -31.661
flat angles C4'-P-C4' energy: -32.101
flat angles P-C4'-P energy: -18.382
tors. eta vs tors. theta energy: -51.025
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: 3
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -540.398000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.398000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.750077 (E_RNA)
where:
Base-Base interactions energy: -373.187
where: short stacking energy: -144.730
Base-Backbone interact. energy: -0.043
local terms energy: -167.519967
where:
bonds (distance) C4'-P energy: -32.229
bonds (distance) P-C4' energy: -30.965
flat angles C4'-P-C4' energy: -34.622
flat angles P-C4'-P energy: -21.558
tors. eta vs tors. theta energy: -48.147
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -523.258080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.258080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.545615 (E_RNA)
where:
Base-Base interactions energy: -377.034
where: short stacking energy: -143.387
Base-Backbone interact. energy: -0.162
local terms energy: -146.348767
where:
bonds (distance) C4'-P energy: -30.570
bonds (distance) P-C4' energy: -14.900
flat angles C4'-P-C4' energy: -31.288
flat angles P-C4'-P energy: -21.230
tors. eta vs tors. theta energy: -48.362
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: 6
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -522.797980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.797980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.928029 (E_RNA)
where:
Base-Base interactions energy: -383.802
where: short stacking energy: -147.835
Base-Backbone interact. energy: -0.002
local terms energy: -139.123982
where:
bonds (distance) C4'-P energy: -26.371
bonds (distance) P-C4' energy: -16.598
flat angles C4'-P-C4' energy: -30.854
flat angles P-C4'-P energy: -17.607
tors. eta vs tors. theta energy: -47.694
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: 6, replica: 2
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -501.316550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.316550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.505121 (E_RNA)
where:
Base-Base interactions energy: -362.846
where: short stacking energy: -135.937
Base-Backbone interact. energy: -0.283
local terms energy: -138.376694
where:
bonds (distance) C4'-P energy: -24.683
bonds (distance) P-C4' energy: -18.731
flat angles C4'-P-C4' energy: -27.246
flat angles P-C4'-P energy: -23.071
tors. eta vs tors. theta energy: -44.646
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: 7, replica: 4
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -495.115687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.115687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.521319 (E_RNA)
where:
Base-Base interactions energy: -358.777
where: short stacking energy: -131.174
Base-Backbone interact. energy: -0.683
local terms energy: -137.365072
where:
bonds (distance) C4'-P energy: -18.398
bonds (distance) P-C4' energy: -22.467
flat angles C4'-P-C4' energy: -29.157
flat angles P-C4'-P energy: -23.095
tors. eta vs tors. theta energy: -44.249
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -478.289386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.289386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.596061 (E_RNA)
where:
Base-Base interactions energy: -350.919
where: short stacking energy: -127.157
Base-Backbone interact. energy: 1.622
local terms energy: -129.298174
where:
bonds (distance) C4'-P energy: -18.116
bonds (distance) P-C4' energy: -31.786
flat angles C4'-P-C4' energy: -22.429
flat angles P-C4'-P energy: -17.821
tors. eta vs tors. theta energy: -39.145
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: 9, replica: 9
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -454.277306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.277306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.721985 (E_RNA)
where:
Base-Base interactions energy: -336.936
where: short stacking energy: -121.861
Base-Backbone interact. energy: 0.135
local terms energy: -118.048886
where:
bonds (distance) C4'-P energy: -16.981
bonds (distance) P-C4' energy: -21.270
flat angles C4'-P-C4' energy: -24.064
flat angles P-C4'-P energy: -16.843
tors. eta vs tors. theta energy: -38.890
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -485.210682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.210682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.348940 (E_RNA)
where:
Base-Base interactions energy: -352.307
where: short stacking energy: -130.852
Base-Backbone interact. energy: -0.054
local terms energy: -132.988588
where:
bonds (distance) C4'-P energy: -25.016
bonds (distance) P-C4' energy: -21.425
flat angles C4'-P-C4' energy: -28.465
flat angles P-C4'-P energy: -13.916
tors. eta vs tors. theta energy: -44.165
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: 1, replica: 5
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -555.425420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.425420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.068075 (E_RNA)
where:
Base-Base interactions energy: -391.997
where: short stacking energy: -156.474
Base-Backbone interact. energy: -0.001
local terms energy: -164.795101
where:
bonds (distance) C4'-P energy: -27.304
bonds (distance) P-C4' energy: -26.574
flat angles C4'-P-C4' energy: -33.807
flat angles P-C4'-P energy: -26.856
tors. eta vs tors. theta energy: -50.254
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -549.981021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.981021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.411039 (E_RNA)
where:
Base-Base interactions energy: -387.353
where: short stacking energy: -145.823
Base-Backbone interact. energy: -0.046
local terms energy: -163.011495
where:
bonds (distance) C4'-P energy: -31.452
bonds (distance) P-C4' energy: -29.102
flat angles C4'-P-C4' energy: -31.546
flat angles P-C4'-P energy: -22.071
tors. eta vs tors. theta energy: -48.839
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: 3
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -533.753868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.753868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.983760 (E_RNA)
where:
Base-Base interactions energy: -375.081
where: short stacking energy: -145.461
Base-Backbone interact. energy: -0.003
local terms energy: -158.899493
where:
bonds (distance) C4'-P energy: -24.876
bonds (distance) P-C4' energy: -30.399
flat angles C4'-P-C4' energy: -31.185
flat angles P-C4'-P energy: -24.001
tors. eta vs tors. theta energy: -48.438
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -531.293862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.293862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.648241 (E_RNA)
where:
Base-Base interactions energy: -376.195
where: short stacking energy: -139.272
Base-Backbone interact. energy: 0.064
local terms energy: -155.517048
where:
bonds (distance) C4'-P energy: -29.015
bonds (distance) P-C4' energy: -28.533
flat angles C4'-P-C4' energy: -31.175
flat angles P-C4'-P energy: -21.968
tors. eta vs tors. theta energy: -44.826
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: 1
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -533.704929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.704929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.803589 (E_RNA)
where:
Base-Base interactions energy: -384.716
where: short stacking energy: -149.450
Base-Backbone interact. energy: 0.976
local terms energy: -150.063658
where:
bonds (distance) C4'-P energy: -27.539
bonds (distance) P-C4' energy: -13.248
flat angles C4'-P-C4' energy: -34.065
flat angles P-C4'-P energy: -25.081
tors. eta vs tors. theta energy: -50.131
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: 6, replica: 4
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -519.378512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.378512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.648678 (E_RNA)
where:
Base-Base interactions energy: -371.601
where: short stacking energy: -140.014
Base-Backbone interact. energy: -0.624
local terms energy: -147.475222
where:
bonds (distance) C4'-P energy: -26.007
bonds (distance) P-C4' energy: -26.063
flat angles C4'-P-C4' energy: -31.071
flat angles P-C4'-P energy: -16.749
tors. eta vs tors. theta energy: -47.584
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -509.170695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.170695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.679604 (E_RNA)
where:
Base-Base interactions energy: -363.322
where: short stacking energy: -139.634
Base-Backbone interact. energy: -0.065
local terms energy: -146.292511
where:
bonds (distance) C4'-P energy: -26.024
bonds (distance) P-C4' energy: -27.951
flat angles C4'-P-C4' energy: -29.993
flat angles P-C4'-P energy: -17.218
tors. eta vs tors. theta energy: -45.106
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: 9
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -471.477718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.477718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.858440 (E_RNA)
where:
Base-Base interactions energy: -348.412
where: short stacking energy: -129.378
Base-Backbone interact. energy: -0.125
local terms energy: -123.668501
where:
bonds (distance) C4'-P energy: -17.575
bonds (distance) P-C4' energy: -26.441
flat angles C4'-P-C4' energy: -22.283
flat angles P-C4'-P energy: -17.198
tors. eta vs tors. theta energy: -40.173
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -478.891548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.891548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.296691 (E_RNA)
where:
Base-Base interactions energy: -338.099
where: short stacking energy: -131.577
Base-Backbone interact. energy: -0.004
local terms energy: -142.193173
where:
bonds (distance) C4'-P energy: -22.980
bonds (distance) P-C4' energy: -29.385
flat angles C4'-P-C4' energy: -24.493
flat angles P-C4'-P energy: -20.074
tors. eta vs tors. theta energy: -45.260
Dist. restrs. and SS energy: 1.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -468.776336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.776336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.411948 (E_RNA)
where:
Base-Base interactions energy: -340.518
where: short stacking energy: -128.746
Base-Backbone interact. energy: -0.596
local terms energy: -128.298428
where:
bonds (distance) C4'-P energy: -21.715
bonds (distance) P-C4' energy: -24.954
flat angles C4'-P-C4' energy: -22.745
flat angles P-C4'-P energy: -14.799
tors. eta vs tors. theta energy: -44.085
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: 1, replica: 10
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -558.380872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.380872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.483981 (E_RNA)
where:
Base-Base interactions energy: -394.302
where: short stacking energy: -152.535
Base-Backbone interact. energy: -0.051
local terms energy: -164.130906
where:
bonds (distance) C4'-P energy: -28.459
bonds (distance) P-C4' energy: -30.599
flat angles C4'-P-C4' energy: -32.242
flat angles P-C4'-P energy: -24.397
tors. eta vs tors. theta energy: -48.433
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: 2, replica: 5
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -553.881886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.881886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.991902 (E_RNA)
where:
Base-Base interactions energy: -397.072
where: short stacking energy: -156.435
Base-Backbone interact. energy: -0.001
local terms energy: -156.918971
where:
bonds (distance) C4'-P energy: -30.923
bonds (distance) P-C4' energy: -22.384
flat angles C4'-P-C4' energy: -35.822
flat angles P-C4'-P energy: -20.956
tors. eta vs tors. theta energy: -46.834
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: 3, replica: 6
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -552.825323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.825323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.013902 (E_RNA)
where:
Base-Base interactions energy: -389.605
where: short stacking energy: -152.959
Base-Backbone interact. energy: -0.006
local terms energy: -163.402788
where:
bonds (distance) C4'-P energy: -22.029
bonds (distance) P-C4' energy: -30.852
flat angles C4'-P-C4' energy: -34.329
flat angles P-C4'-P energy: -23.312
tors. eta vs tors. theta energy: -52.880
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: 4, replica: 3
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -536.152896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.152896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.324026 (E_RNA)
where:
Base-Base interactions energy: -376.313
where: short stacking energy: -147.084
Base-Backbone interact. energy: -0.114
local terms energy: -159.897198
where:
bonds (distance) C4'-P energy: -24.236
bonds (distance) P-C4' energy: -31.167
flat angles C4'-P-C4' energy: -33.125
flat angles P-C4'-P energy: -25.715
tors. eta vs tors. theta energy: -45.654
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: 5, replica: 4
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -519.391997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.391997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.720203 (E_RNA)
where:
Base-Base interactions energy: -368.805
where: short stacking energy: -143.233
Base-Backbone interact. energy: -0.240
local terms energy: -152.003183
where:
bonds (distance) C4'-P energy: -24.724
bonds (distance) P-C4' energy: -25.904
flat angles C4'-P-C4' energy: -27.647
flat angles P-C4'-P energy: -26.680
tors. eta vs tors. theta energy: -47.048
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -521.254141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.254141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.702255 (E_RNA)
where:
Base-Base interactions energy: -371.789
where: short stacking energy: -143.029
Base-Backbone interact. energy: -0.019
local terms energy: -149.893861
where:
bonds (distance) C4'-P energy: -30.069
bonds (distance) P-C4' energy: -22.709
flat angles C4'-P-C4' energy: -30.297
flat angles P-C4'-P energy: -18.016
tors. eta vs tors. theta energy: -48.804
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -505.526116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.526116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.405420 (E_RNA)
where:
Base-Base interactions energy: -363.305
where: short stacking energy: -143.724
Base-Backbone interact. energy: -0.868
local terms energy: -142.232445
where:
bonds (distance) C4'-P energy: -26.194
bonds (distance) P-C4' energy: -19.533
flat angles C4'-P-C4' energy: -26.564
flat angles P-C4'-P energy: -23.483
tors. eta vs tors. theta energy: -46.458
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: 9
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -487.414379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.414379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.732588 (E_RNA)
where:
Base-Base interactions energy: -343.686
where: short stacking energy: -135.577
Base-Backbone interact. energy: -0.145
local terms energy: -144.902143
where:
bonds (distance) C4'-P energy: -27.394
bonds (distance) P-C4' energy: -27.461
flat angles C4'-P-C4' energy: -31.051
flat angles P-C4'-P energy: -17.952
tors. eta vs tors. theta energy: -41.044
Dist. restrs. and SS energy: 1.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -493.838916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.838916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.021741 (E_RNA)
where:
Base-Base interactions energy: -349.108
where: short stacking energy: -135.033
Base-Backbone interact. energy: -0.029
local terms energy: -144.884591
where:
bonds (distance) C4'-P energy: -27.952
bonds (distance) P-C4' energy: -25.675
flat angles C4'-P-C4' energy: -30.296
flat angles P-C4'-P energy: -18.112
tors. eta vs tors. theta energy: -42.850
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: 10, replica: 8
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -477.593060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.593060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.117663 (E_RNA)
where:
Base-Base interactions energy: -350.517
where: short stacking energy: -129.196
Base-Backbone interact. energy: -0.020
local terms energy: -129.342356
where:
bonds (distance) C4'-P energy: -20.682
bonds (distance) P-C4' energy: -25.701
flat angles C4'-P-C4' energy: -23.516
flat angles P-C4'-P energy: -19.354
tors. eta vs tors. theta energy: -40.089
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -553.927282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.927282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.112491 (E_RNA)
where:
Base-Base interactions energy: -396.072
where: short stacking energy: -157.391
Base-Backbone interact. energy: -0.047
local terms energy: -158.201691
where:
bonds (distance) C4'-P energy: -27.544
bonds (distance) P-C4' energy: -29.784
flat angles C4'-P-C4' energy: -32.654
flat angles P-C4'-P energy: -20.475
tors. eta vs tors. theta energy: -47.745
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -547.151933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.151933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.561746 (E_RNA)
where:
Base-Base interactions energy: -383.616
where: short stacking energy: -151.695
Base-Backbone interact. energy: -0.001
local terms energy: -163.944275
where:
bonds (distance) C4'-P energy: -29.620
bonds (distance) P-C4' energy: -26.140
flat angles C4'-P-C4' energy: -31.205
flat angles P-C4'-P energy: -25.761
tors. eta vs tors. theta energy: -51.218
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -543.370749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.370749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.693097 (E_RNA)
where:
Base-Base interactions energy: -383.665
where: short stacking energy: -146.302
Base-Backbone interact. energy: -0.412
local terms energy: -159.616142
where:
bonds (distance) C4'-P energy: -24.411
bonds (distance) P-C4' energy: -31.248
flat angles C4'-P-C4' energy: -33.223
flat angles P-C4'-P energy: -24.813
tors. eta vs tors. theta energy: -45.921
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -539.265237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.265237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.510478 (E_RNA)
where:
Base-Base interactions energy: -389.259
where: short stacking energy: -153.216
Base-Backbone interact. energy: -0.014
local terms energy: -150.237595
where:
bonds (distance) C4'-P energy: -28.895
bonds (distance) P-C4' energy: -22.654
flat angles C4'-P-C4' energy: -32.431
flat angles P-C4'-P energy: -21.649
tors. eta vs tors. theta energy: -44.608
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: 5, replica: 3
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -530.108609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.108609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.500561 (E_RNA)
where:
Base-Base interactions energy: -381.492
where: short stacking energy: -155.483
Base-Backbone interact. energy: -0.001
local terms energy: -149.460768
where:
bonds (distance) C4'-P energy: -28.884
bonds (distance) P-C4' energy: -26.101
flat angles C4'-P-C4' energy: -26.113
flat angles P-C4'-P energy: -19.896
tors. eta vs tors. theta energy: -48.468
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -517.363998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.363998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.492744 (E_RNA)
where:
Base-Base interactions energy: -369.947
where: short stacking energy: -142.119
Base-Backbone interact. energy: -0.208
local terms energy: -147.337783
where:
bonds (distance) C4'-P energy: -25.290
bonds (distance) P-C4' energy: -26.632
flat angles C4'-P-C4' energy: -29.194
flat angles P-C4'-P energy: -21.911
tors. eta vs tors. theta energy: -44.312
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -500.465149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.465149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.136817 (E_RNA)
where:
Base-Base interactions energy: -354.508
where: short stacking energy: -136.054
Base-Backbone interact. energy: -0.046
local terms energy: -146.582782
where:
bonds (distance) C4'-P energy: -23.362
bonds (distance) P-C4' energy: -25.203
flat angles C4'-P-C4' energy: -33.521
flat angles P-C4'-P energy: -18.096
tors. eta vs tors. theta energy: -46.402
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: 8, replica: 7
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -497.670116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.670116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.411391 (E_RNA)
where:
Base-Base interactions energy: -357.575
where: short stacking energy: -137.580
Base-Backbone interact. energy: 0.038
local terms energy: -140.874761
where:
bonds (distance) C4'-P energy: -23.440
bonds (distance) P-C4' energy: -23.618
flat angles C4'-P-C4' energy: -28.251
flat angles P-C4'-P energy: -18.007
tors. eta vs tors. theta energy: -47.559
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: 271
Temperature: 1.300000
Total energy: -481.630197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.630197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.254306 (E_RNA)
where:
Base-Base interactions energy: -347.009
where: short stacking energy: -128.223
Base-Backbone interact. energy: -0.087
local terms energy: -135.158986
where:
bonds (distance) C4'-P energy: -23.938
bonds (distance) P-C4' energy: -22.336
flat angles C4'-P-C4' energy: -31.156
flat angles P-C4'-P energy: -14.256
tors. eta vs tors. theta energy: -43.474
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: 10, replica: 8
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -467.945815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.945815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.355760 (E_RNA)
where:
Base-Base interactions energy: -346.502
where: short stacking energy: -133.184
Base-Backbone interact. energy: -0.748
local terms energy: -123.426646
where:
bonds (distance) C4'-P energy: -15.097
bonds (distance) P-C4' energy: -32.442
flat angles C4'-P-C4' energy: -22.703
flat angles P-C4'-P energy: -12.916
tors. eta vs tors. theta energy: -40.268
Dist. restrs. and SS energy: 1.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -554.364693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.364693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.466668 (E_RNA)
where:
Base-Base interactions energy: -391.712
where: short stacking energy: -154.300
Base-Backbone interact. energy: -0.173
local terms energy: -162.880231
where:
bonds (distance) C4'-P energy: -30.619
bonds (distance) P-C4' energy: -27.323
flat angles C4'-P-C4' energy: -33.623
flat angles P-C4'-P energy: -23.435
tors. eta vs tors. theta energy: -47.881
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -550.293585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.293585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.658783 (E_RNA)
where:
Base-Base interactions energy: -394.308
where: short stacking energy: -153.227
Base-Backbone interact. energy: -0.002
local terms energy: -156.349251
where:
bonds (distance) C4'-P energy: -25.970
bonds (distance) P-C4' energy: -27.443
flat angles C4'-P-C4' energy: -31.080
flat angles P-C4'-P energy: -23.084
tors. eta vs tors. theta energy: -48.773
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: 4
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -546.540310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.540310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.918984 (E_RNA)
where:
Base-Base interactions energy: -393.845
where: short stacking energy: -153.608
Base-Backbone interact. energy: -0.041
local terms energy: -153.032737
where:
bonds (distance) C4'-P energy: -27.552
bonds (distance) P-C4' energy: -24.576
flat angles C4'-P-C4' energy: -32.663
flat angles P-C4'-P energy: -19.600
tors. eta vs tors. theta energy: -48.641
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -539.340982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.340982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.752317 (E_RNA)
where:
Base-Base interactions energy: -381.134
where: short stacking energy: -151.435
Base-Backbone interact. energy: -0.239
local terms energy: -158.379375
where:
bonds (distance) C4'-P energy: -25.194
bonds (distance) P-C4' energy: -30.109
flat angles C4'-P-C4' energy: -31.701
flat angles P-C4'-P energy: -23.074
tors. eta vs tors. theta energy: -48.303
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: 2
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -526.347779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.347779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.715786 (E_RNA)
where:
Base-Base interactions energy: -385.239
where: short stacking energy: -148.738
Base-Backbone interact. energy: -0.125
local terms energy: -141.351573
where:
bonds (distance) C4'-P energy: -25.395
bonds (distance) P-C4' energy: -25.588
flat angles C4'-P-C4' energy: -29.795
flat angles P-C4'-P energy: -16.151
tors. eta vs tors. theta energy: -44.422
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: 3
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -524.757197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.757197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.955552 (E_RNA)
where:
Base-Base interactions energy: -380.401
where: short stacking energy: -148.286
Base-Backbone interact. energy: -0.923
local terms energy: -143.631256
where:
bonds (distance) C4'-P energy: -21.919
bonds (distance) P-C4' energy: -32.564
flat angles C4'-P-C4' energy: -27.934
flat angles P-C4'-P energy: -15.893
tors. eta vs tors. theta energy: -45.320
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: 7, replica: 1
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -511.511678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.511678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.804749 (E_RNA)
where:
Base-Base interactions energy: -371.580
where: short stacking energy: -139.079
Base-Backbone interact. energy: -0.052
local terms energy: -140.173283
where:
bonds (distance) C4'-P energy: -19.158
bonds (distance) P-C4' energy: -23.360
flat angles C4'-P-C4' energy: -25.173
flat angles P-C4'-P energy: -25.470
tors. eta vs tors. theta energy: -47.013
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -489.586475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.586475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.447905 (E_RNA)
where:
Base-Base interactions energy: -347.702
where: short stacking energy: -136.106
Base-Backbone interact. energy: -0.253
local terms energy: -142.492854
where:
bonds (distance) C4'-P energy: -21.475
bonds (distance) P-C4' energy: -25.046
flat angles C4'-P-C4' energy: -31.429
flat angles P-C4'-P energy: -21.365
tors. eta vs tors. theta energy: -43.177
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -490.587792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.587792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.892033 (E_RNA)
where:
Base-Base interactions energy: -352.105
where: short stacking energy: -134.443
Base-Backbone interact. energy: -0.001
local terms energy: -138.786552
where:
bonds (distance) C4'-P energy: -17.181
bonds (distance) P-C4' energy: -15.868
flat angles C4'-P-C4' energy: -33.514
flat angles P-C4'-P energy: -24.296
tors. eta vs tors. theta energy: -47.927
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: 10, replica: 8
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -478.734096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.734096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.356063 (E_RNA)
where:
Base-Base interactions energy: -338.066
where: short stacking energy: -128.959
Base-Backbone interact. energy: -0.003
local terms energy: -142.287801
where:
bonds (distance) C4'-P energy: -27.086
bonds (distance) P-C4' energy: -29.514
flat angles C4'-P-C4' energy: -22.879
flat angles P-C4'-P energy: -20.870
tors. eta vs tors. theta energy: -41.939
Dist. restrs. and SS energy: 1.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -557.753464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.753464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.797514 (E_RNA)
where:
Base-Base interactions energy: -394.780
where: short stacking energy: -151.516
Base-Backbone interact. energy: -0.011
local terms energy: -163.006483
where:
bonds (distance) C4'-P energy: -29.615
bonds (distance) P-C4' energy: -27.384
flat angles C4'-P-C4' energy: -33.343
flat angles P-C4'-P energy: -24.068
tors. eta vs tors. theta energy: -48.596
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -552.011649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.011649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.053611 (E_RNA)
where:
Base-Base interactions energy: -396.162
where: short stacking energy: -157.658
Base-Backbone interact. energy: -0.018
local terms energy: -158.185963
where:
bonds (distance) C4'-P energy: -30.183
bonds (distance) P-C4' energy: -22.899
flat angles C4'-P-C4' energy: -32.152
flat angles P-C4'-P energy: -25.127
tors. eta vs tors. theta energy: -47.826
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -539.492109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.492109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.927619 (E_RNA)
where:
Base-Base interactions energy: -391.407
where: short stacking energy: -152.740
Base-Backbone interact. energy: -0.001
local terms energy: -148.519491
where:
bonds (distance) C4'-P energy: -23.250
bonds (distance) P-C4' energy: -24.654
flat angles C4'-P-C4' energy: -27.441
flat angles P-C4'-P energy: -23.963
tors. eta vs tors. theta energy: -49.211
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: 2
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -533.755751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.755751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.782698 (E_RNA)
where:
Base-Base interactions energy: -386.749
where: short stacking energy: -150.250
Base-Backbone interact. energy: 0.846
local terms energy: -147.906268
where:
bonds (distance) C4'-P energy: -27.899
bonds (distance) P-C4' energy: -18.503
flat angles C4'-P-C4' energy: -30.720
flat angles P-C4'-P energy: -22.006
tors. eta vs tors. theta energy: -48.778
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -529.108316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.108316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.176920 (E_RNA)
where:
Base-Base interactions energy: -375.767
where: short stacking energy: -142.991
Base-Backbone interact. energy: -0.005
local terms energy: -153.405112
where:
bonds (distance) C4'-P energy: -27.134
bonds (distance) P-C4' energy: -23.681
flat angles C4'-P-C4' energy: -33.842
flat angles P-C4'-P energy: -20.571
tors. eta vs tors. theta energy: -48.177
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: 3
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -498.272211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.272211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.596282 (E_RNA)
where:
Base-Base interactions energy: -355.003
where: short stacking energy: -141.435
Base-Backbone interact. energy: -0.213
local terms energy: -143.379696
where:
bonds (distance) C4'-P energy: -24.538
bonds (distance) P-C4' energy: -28.082
flat angles C4'-P-C4' energy: -25.704
flat angles P-C4'-P energy: -21.813
tors. eta vs tors. theta energy: -43.242
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: 1
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -516.660647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.660647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.883965 (E_RNA)
where:
Base-Base interactions energy: -372.514
where: short stacking energy: -139.997
Base-Backbone interact. energy: -0.069
local terms energy: -144.602233
where:
bonds (distance) C4'-P energy: -18.531
bonds (distance) P-C4' energy: -27.562
flat angles C4'-P-C4' energy: -31.314
flat angles P-C4'-P energy: -23.343
tors. eta vs tors. theta energy: -43.851
Dist. restrs. and SS energy: 0.223 (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: 7
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -500.064278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.064278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.408658 (E_RNA)
where:
Base-Base interactions energy: -369.884
where: short stacking energy: -135.908
Base-Backbone interact. energy: -0.006
local terms energy: -130.518809
where:
bonds (distance) C4'-P energy: -19.440
bonds (distance) P-C4' energy: -27.102
flat angles C4'-P-C4' energy: -28.736
flat angles P-C4'-P energy: -9.687
tors. eta vs tors. theta energy: -45.554
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: 9, replica: 9
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -485.677928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.677928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.929369 (E_RNA)
where:
Base-Base interactions energy: -349.112
where: short stacking energy: -121.780
Base-Backbone interact. energy: -0.101
local terms energy: -136.716473
where:
bonds (distance) C4'-P energy: -19.419
bonds (distance) P-C4' energy: -27.717
flat angles C4'-P-C4' energy: -23.923
flat angles P-C4'-P energy: -23.847
tors. eta vs tors. theta energy: -41.811
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: 10, replica: 8
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -479.569668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.569668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.777743 (E_RNA)
where:
Base-Base interactions energy: -352.313
where: short stacking energy: -129.834
Base-Backbone interact. energy: -0.028
local terms energy: -127.538368
where:
bonds (distance) C4'-P energy: -18.246
bonds (distance) P-C4' energy: -17.696
flat angles C4'-P-C4' energy: -25.642
flat angles P-C4'-P energy: -24.561
tors. eta vs tors. theta energy: -41.394
Dist. restrs. and SS energy: 0.208 (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: 4
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -563.270320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.270320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.380706 (E_RNA)
where:
Base-Base interactions energy: -399.761
where: short stacking energy: -155.082
Base-Backbone interact. energy: -0.001
local terms energy: -163.619090
where:
bonds (distance) C4'-P energy: -28.797
bonds (distance) P-C4' energy: -28.584
flat angles C4'-P-C4' energy: -31.133
flat angles P-C4'-P energy: -26.376
tors. eta vs tors. theta energy: -48.729
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: 5
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -557.626358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.626358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.847217 (E_RNA)
where:
Base-Base interactions energy: -389.919
where: short stacking energy: -147.424
Base-Backbone interact. energy: -0.003
local terms energy: -167.925112
where:
bonds (distance) C4'-P energy: -29.752
bonds (distance) P-C4' energy: -30.309
flat angles C4'-P-C4' energy: -32.740
flat angles P-C4'-P energy: -26.041
tors. eta vs tors. theta energy: -49.084
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: 3, replica: 2
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -545.556100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.556100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.612630 (E_RNA)
where:
Base-Base interactions energy: -388.872
where: short stacking energy: -150.403
Base-Backbone interact. energy: -0.003
local terms energy: -156.737193
where:
bonds (distance) C4'-P energy: -28.253
bonds (distance) P-C4' energy: -23.770
flat angles C4'-P-C4' energy: -32.919
flat angles P-C4'-P energy: -23.353
tors. eta vs tors. theta energy: -48.442
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: 4, replica: 10
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -536.383456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.383456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.410534 (E_RNA)
where:
Base-Base interactions energy: -377.766
where: short stacking energy: -143.892
Base-Backbone interact. energy: -0.575
local terms energy: -158.069281
where:
bonds (distance) C4'-P energy: -24.285
bonds (distance) P-C4' energy: -28.445
flat angles C4'-P-C4' energy: -33.382
flat angles P-C4'-P energy: -24.428
tors. eta vs tors. theta energy: -47.530
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -534.808069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.808069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.874920 (E_RNA)
where:
Base-Base interactions energy: -385.135
where: short stacking energy: -144.673
Base-Backbone interact. energy: -0.022
local terms energy: -149.717780
where:
bonds (distance) C4'-P energy: -26.601
bonds (distance) P-C4' energy: -23.912
flat angles C4'-P-C4' energy: -33.240
flat angles P-C4'-P energy: -18.441
tors. eta vs tors. theta energy: -47.523
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: 6, replica: 3
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -514.643892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.643892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.988534 (E_RNA)
where:
Base-Base interactions energy: -371.144
where: short stacking energy: -141.383
Base-Backbone interact. energy: -0.000
local terms energy: -143.964849
where:
bonds (distance) C4'-P energy: -21.488
bonds (distance) P-C4' energy: -28.915
flat angles C4'-P-C4' energy: -28.120
flat angles P-C4'-P energy: -19.357
tors. eta vs tors. theta energy: -46.086
Dist. restrs. and SS energy: 0.345 (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: 1
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -505.952824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.952824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.298643 (E_RNA)
where:
Base-Base interactions energy: -372.829
where: short stacking energy: -145.017
Base-Backbone interact. energy: -0.011
local terms energy: -133.458200
where:
bonds (distance) C4'-P energy: -13.964
bonds (distance) P-C4' energy: -22.224
flat angles C4'-P-C4' energy: -33.496
flat angles P-C4'-P energy: -15.417
tors. eta vs tors. theta energy: -48.356
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -502.016787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.016787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.468968 (E_RNA)
where:
Base-Base interactions energy: -363.893
where: short stacking energy: -140.707
Base-Backbone interact. energy: -0.026
local terms energy: -138.549981
where:
bonds (distance) C4'-P energy: -20.911
bonds (distance) P-C4' energy: -32.109
flat angles C4'-P-C4' energy: -24.367
flat angles P-C4'-P energy: -19.891
tors. eta vs tors. theta energy: -41.272
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: 9, replica: 8
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -486.377629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.377629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.454381 (E_RNA)
where:
Base-Base interactions energy: -352.716
where: short stacking energy: -134.809
Base-Backbone interact. energy: -0.001
local terms energy: -134.736800
where:
bonds (distance) C4'-P energy: -20.038
bonds (distance) P-C4' energy: -22.794
flat angles C4'-P-C4' energy: -28.201
flat angles P-C4'-P energy: -18.997
tors. eta vs tors. theta energy: -44.707
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -467.682991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.682991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.623680 (E_RNA)
where:
Base-Base interactions energy: -343.928
where: short stacking energy: -125.805
Base-Backbone interact. energy: -0.081
local terms energy: -124.615572
where:
bonds (distance) C4'-P energy: -19.942
bonds (distance) P-C4' energy: -15.349
flat angles C4'-P-C4' energy: -28.998
flat angles P-C4'-P energy: -19.536
tors. eta vs tors. theta energy: -40.790
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: 1, replica: 4
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -563.582093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.582093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.870179 (E_RNA)
where:
Base-Base interactions energy: -402.083
where: short stacking energy: -158.792
Base-Backbone interact. energy: -0.004
local terms energy: -161.783621
where:
bonds (distance) C4'-P energy: -23.519
bonds (distance) P-C4' energy: -33.529
flat angles C4'-P-C4' energy: -34.183
flat angles P-C4'-P energy: -19.702
tors. eta vs tors. theta energy: -50.851
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: 2, replica: 5
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -546.705105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.705105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.947339 (E_RNA)
where:
Base-Base interactions energy: -381.927
where: short stacking energy: -148.171
Base-Backbone interact. energy: -0.007
local terms energy: -165.013209
where:
bonds (distance) C4'-P energy: -30.160
bonds (distance) P-C4' energy: -29.821
flat angles C4'-P-C4' energy: -34.976
flat angles P-C4'-P energy: -21.126
tors. eta vs tors. theta energy: -48.930
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: 2
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -538.117198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.117198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.591517 (E_RNA)
where:
Base-Base interactions energy: -378.425
where: short stacking energy: -151.192
Base-Backbone interact. energy: -0.218
local terms energy: -159.948901
where:
bonds (distance) C4'-P energy: -25.679
bonds (distance) P-C4' energy: -29.540
flat angles C4'-P-C4' energy: -30.583
flat angles P-C4'-P energy: -27.638
tors. eta vs tors. theta energy: -46.509
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: 6
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -524.658587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.658587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.047689 (E_RNA)
where:
Base-Base interactions energy: -379.252
where: short stacking energy: -149.524
Base-Backbone interact. energy: -0.012
local terms energy: -148.732301
where:
bonds (distance) C4'-P energy: -29.108
bonds (distance) P-C4' energy: -24.201
flat angles C4'-P-C4' energy: -30.795
flat angles P-C4'-P energy: -23.237
tors. eta vs tors. theta energy: -41.391
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.948 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -532.018300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.018300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.454644 (E_RNA)
where:
Base-Base interactions energy: -377.858
where: short stacking energy: -145.221
Base-Backbone interact. energy: 0.052
local terms energy: -154.648957
where:
bonds (distance) C4'-P energy: -28.784
bonds (distance) P-C4' energy: -29.006
flat angles C4'-P-C4' energy: -25.831
flat angles P-C4'-P energy: -22.034
tors. eta vs tors. theta energy: -48.995
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: 275
Temperature: 1.150000
Total energy: -513.103205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.103205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.348021 (E_RNA)
where:
Base-Base interactions energy: -372.334
where: short stacking energy: -141.199
Base-Backbone interact. energy: -0.122
local terms energy: -140.892277
where:
bonds (distance) C4'-P energy: -22.682
bonds (distance) P-C4' energy: -16.320
flat angles C4'-P-C4' energy: -31.170
flat angles P-C4'-P energy: -25.906
tors. eta vs tors. theta energy: -44.813
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: 7, replica: 1
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -520.705690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.705690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.036165 (E_RNA)
where:
Base-Base interactions energy: -373.556
where: short stacking energy: -138.727
Base-Backbone interact. energy: -0.001
local terms energy: -147.701435
where:
bonds (distance) C4'-P energy: -24.781
bonds (distance) P-C4' energy: -26.670
flat angles C4'-P-C4' energy: -25.765
flat angles P-C4'-P energy: -23.686
tors. eta vs tors. theta energy: -46.800
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -499.566269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.566269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.971944 (E_RNA)
where:
Base-Base interactions energy: -364.210
where: short stacking energy: -137.096
Base-Backbone interact. energy: -0.022
local terms energy: -135.739298
where:
bonds (distance) C4'-P energy: -21.097
bonds (distance) P-C4' energy: -30.315
flat angles C4'-P-C4' energy: -22.491
flat angles P-C4'-P energy: -21.147
tors. eta vs tors. theta energy: -40.689
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: 9, replica: 8
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -467.805076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.805076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.548339 (E_RNA)
where:
Base-Base interactions energy: -334.296
where: short stacking energy: -121.600
Base-Backbone interact. energy: -0.109
local terms energy: -134.143777
where:
bonds (distance) C4'-P energy: -26.097
bonds (distance) P-C4' energy: -23.508
flat angles C4'-P-C4' energy: -29.426
flat angles P-C4'-P energy: -17.392
tors. eta vs tors. theta energy: -37.720
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: 275
Temperature: 1.350000
Total energy: -474.154475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.154475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.064830 (E_RNA)
where:
Base-Base interactions energy: -345.977
where: short stacking energy: -126.086
Base-Backbone interact. energy: -0.031
local terms energy: -129.056735
where:
bonds (distance) C4'-P energy: -21.810
bonds (distance) P-C4' energy: -23.017
flat angles C4'-P-C4' energy: -20.575
flat angles P-C4'-P energy: -20.884
tors. eta vs tors. theta energy: -42.772
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: 1, replica: 5
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -563.729490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.729490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.069559 (E_RNA)
where:
Base-Base interactions energy: -397.251
where: short stacking energy: -158.554
Base-Backbone interact. energy: -0.005
local terms energy: -166.813966
where:
bonds (distance) C4'-P energy: -31.420
bonds (distance) P-C4' energy: -32.285
flat angles C4'-P-C4' energy: -32.617
flat angles P-C4'-P energy: -23.510
tors. eta vs tors. theta energy: -46.981
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: 276
Temperature: 0.950000
Total energy: -545.822336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.822336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.908240 (E_RNA)
where:
Base-Base interactions energy: -382.263
where: short stacking energy: -153.811
Base-Backbone interact. energy: -0.003
local terms energy: -164.367536
where:
bonds (distance) C4'-P energy: -34.493
bonds (distance) P-C4' energy: -25.124
flat angles C4'-P-C4' energy: -31.869
flat angles P-C4'-P energy: -23.968
tors. eta vs tors. theta energy: -48.914
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -536.713966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.713966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.213934 (E_RNA)
where:
Base-Base interactions energy: -379.853
where: short stacking energy: -148.356
Base-Backbone interact. energy: -0.001
local terms energy: -157.359699
where:
bonds (distance) C4'-P energy: -26.471
bonds (distance) P-C4' energy: -26.032
flat angles C4'-P-C4' energy: -32.907
flat angles P-C4'-P energy: -25.722
tors. eta vs tors. theta energy: -46.228
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: 6
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -536.391339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.391339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.527075 (E_RNA)
where:
Base-Base interactions energy: -384.673
where: short stacking energy: -150.908
Base-Backbone interact. energy: -0.158
local terms energy: -152.662349
where:
bonds (distance) C4'-P energy: -24.781
bonds (distance) P-C4' energy: -30.492
flat angles C4'-P-C4' energy: -30.581
flat angles P-C4'-P energy: -21.862
tors. eta vs tors. theta energy: -44.946
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -532.093052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.093052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.440335 (E_RNA)
where:
Base-Base interactions energy: -378.975
where: short stacking energy: -146.818
Base-Backbone interact. energy: -0.198
local terms energy: -153.930718
where:
bonds (distance) C4'-P energy: -26.171
bonds (distance) P-C4' energy: -27.832
flat angles C4'-P-C4' energy: -30.458
flat angles P-C4'-P energy: -20.426
tors. eta vs tors. theta energy: -49.043
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -528.119120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.119120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.316349 (E_RNA)
where:
Base-Base interactions energy: -372.755
where: short stacking energy: -142.049
Base-Backbone interact. energy: -0.001
local terms energy: -157.514847
where:
bonds (distance) C4'-P energy: -22.830
bonds (distance) P-C4' energy: -28.516
flat angles C4'-P-C4' energy: -32.382
flat angles P-C4'-P energy: -24.786
tors. eta vs tors. theta energy: -49.000
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.955 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -508.323021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.323021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.450452 (E_RNA)
where:
Base-Base interactions energy: -358.215
where: short stacking energy: -135.102
Base-Backbone interact. energy: -0.114
local terms energy: -151.121627
where:
bonds (distance) C4'-P energy: -32.073
bonds (distance) P-C4' energy: -25.738
flat angles C4'-P-C4' energy: -26.039
flat angles P-C4'-P energy: -21.732
tors. eta vs tors. theta energy: -45.540
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -499.163233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.163233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.942052 (E_RNA)
where:
Base-Base interactions energy: -355.893
where: short stacking energy: -133.652
Base-Backbone interact. energy: -0.114
local terms energy: -143.934835
where:
bonds (distance) C4'-P energy: -23.913
bonds (distance) P-C4' energy: -25.888
flat angles C4'-P-C4' energy: -29.965
flat angles P-C4'-P energy: -20.094
tors. eta vs tors. theta energy: -44.076
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: 9
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -489.846831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.846831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.160944 (E_RNA)
where:
Base-Base interactions energy: -364.584
where: short stacking energy: -134.229
Base-Backbone interact. energy: -0.015
local terms energy: -125.562462
where:
bonds (distance) C4'-P energy: -20.206
bonds (distance) P-C4' energy: -21.102
flat angles C4'-P-C4' energy: -25.282
flat angles P-C4'-P energy: -13.812
tors. eta vs tors. theta energy: -45.160
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: 10, replica: 8
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -464.734023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.734023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.002207 (E_RNA)
where:
Base-Base interactions energy: -338.331
where: short stacking energy: -119.194
Base-Backbone interact. energy: -0.716
local terms energy: -127.359487
where:
bonds (distance) C4'-P energy: -14.314
bonds (distance) P-C4' energy: -24.586
flat angles C4'-P-C4' energy: -30.203
flat angles P-C4'-P energy: -17.543
tors. eta vs tors. theta energy: -40.715
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -557.194491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.194491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.275325 (E_RNA)
where:
Base-Base interactions energy: -394.815
where: short stacking energy: -151.142
Base-Backbone interact. energy: -0.006
local terms energy: -162.454046
where:
bonds (distance) C4'-P energy: -24.372
bonds (distance) P-C4' energy: -30.877
flat angles C4'-P-C4' energy: -31.332
flat angles P-C4'-P energy: -25.489
tors. eta vs tors. theta energy: -50.385
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: 2
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -544.355840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.355840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.564729 (E_RNA)
where:
Base-Base interactions energy: -392.805
where: short stacking energy: -147.776
Base-Backbone interact. energy: -0.294
local terms energy: -151.769029
where:
bonds (distance) C4'-P energy: -22.145
bonds (distance) P-C4' energy: -29.080
flat angles C4'-P-C4' energy: -31.139
flat angles P-C4'-P energy: -21.260
tors. eta vs tors. theta energy: -48.144
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -532.777338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.777338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.118347 (E_RNA)
where:
Base-Base interactions energy: -379.014
where: short stacking energy: -148.440
Base-Backbone interact. energy: -0.171
local terms energy: -153.933618
where:
bonds (distance) C4'-P energy: -22.947
bonds (distance) P-C4' energy: -31.164
flat angles C4'-P-C4' energy: -30.928
flat angles P-C4'-P energy: -23.245
tors. eta vs tors. theta energy: -45.651
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: 277
Temperature: 1.050000
Total energy: -539.569248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.569248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.995501 (E_RNA)
where:
Base-Base interactions energy: -385.246
where: short stacking energy: -147.221
Base-Backbone interact. energy: -0.000
local terms energy: -157.263435
where:
bonds (distance) C4'-P energy: -26.748
bonds (distance) P-C4' energy: -31.597
flat angles C4'-P-C4' energy: -28.631
flat angles P-C4'-P energy: -22.220
tors. eta vs tors. theta energy: -48.067
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.515 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -536.053545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.053545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.332043 (E_RNA)
where:
Base-Base interactions energy: -384.755
where: short stacking energy: -150.082
Base-Backbone interact. energy: -0.296
local terms energy: -151.281304
where:
bonds (distance) C4'-P energy: -23.572
bonds (distance) P-C4' energy: -27.535
flat angles C4'-P-C4' energy: -28.441
flat angles P-C4'-P energy: -23.003
tors. eta vs tors. theta energy: -48.731
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: 6, replica: 1
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -508.238974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.238974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.711271 (E_RNA)
where:
Base-Base interactions energy: -368.911
where: short stacking energy: -139.389
Base-Backbone interact. energy: 0.108
local terms energy: -139.908855
where:
bonds (distance) C4'-P energy: -20.859
bonds (distance) P-C4' energy: -23.387
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -21.986
tors. eta vs tors. theta energy: -43.394
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -502.416162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.416162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.837234 (E_RNA)
where:
Base-Base interactions energy: -358.530
where: short stacking energy: -133.177
Base-Backbone interact. energy: -0.006
local terms energy: -144.572818
where:
bonds (distance) C4'-P energy: -28.502
bonds (distance) P-C4' energy: -21.334
flat angles C4'-P-C4' energy: -30.360
flat angles P-C4'-P energy: -23.186
tors. eta vs tors. theta energy: -41.191
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -502.610323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.610323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.078585 (E_RNA)
where:
Base-Base interactions energy: -350.176
where: short stacking energy: -131.600
Base-Backbone interact. energy: -0.000
local terms energy: -153.061506
where:
bonds (distance) C4'-P energy: -24.054
bonds (distance) P-C4' energy: -29.310
flat angles C4'-P-C4' energy: -28.967
flat angles P-C4'-P energy: -22.979
tors. eta vs tors. theta energy: -47.752
Dist. restrs. and SS energy: 0.468 (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: 9
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -468.939645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.939645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.856181 (E_RNA)
where:
Base-Base interactions energy: -348.566
where: short stacking energy: -135.273
Base-Backbone interact. energy: -0.267
local terms energy: -121.023860
where:
bonds (distance) C4'-P energy: -19.686
bonds (distance) P-C4' energy: -24.091
flat angles C4'-P-C4' energy: -21.445
flat angles P-C4'-P energy: -16.972
tors. eta vs tors. theta energy: -38.829
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: 10, replica: 8
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -467.809912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.809912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.744003 (E_RNA)
where:
Base-Base interactions energy: -338.413
where: short stacking energy: -128.368
Base-Backbone interact. energy: -0.010
local terms energy: -130.320781
where:
bonds (distance) C4'-P energy: -19.925
bonds (distance) P-C4' energy: -21.129
flat angles C4'-P-C4' energy: -22.821
flat angles P-C4'-P energy: -22.707
tors. eta vs tors. theta energy: -43.739
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: 1, replica: 2
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -543.982610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.982610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.130328 (E_RNA)
where:
Base-Base interactions energy: -380.968
where: short stacking energy: -144.259
Base-Backbone interact. energy: -0.008
local terms energy: -163.251554
where:
bonds (distance) C4'-P energy: -31.318
bonds (distance) P-C4' energy: -27.702
flat angles C4'-P-C4' energy: -34.476
flat angles P-C4'-P energy: -24.732
tors. eta vs tors. theta energy: -45.023
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -554.670874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.670874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.189081 (E_RNA)
where:
Base-Base interactions energy: -386.480
where: short stacking energy: -153.164
Base-Backbone interact. energy: -0.031
local terms energy: -168.678176
where:
bonds (distance) C4'-P energy: -32.576
bonds (distance) P-C4' energy: -29.736
flat angles C4'-P-C4' energy: -34.719
flat angles P-C4'-P energy: -23.172
tors. eta vs tors. theta energy: -48.476
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: 4
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -534.212524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.212524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.298188 (E_RNA)
where:
Base-Base interactions energy: -378.603
where: short stacking energy: -147.688
Base-Backbone interact. energy: -0.243
local terms energy: -156.325174
where:
bonds (distance) C4'-P energy: -26.032
bonds (distance) P-C4' energy: -30.371
flat angles C4'-P-C4' energy: -30.713
flat angles P-C4'-P energy: -21.100
tors. eta vs tors. theta energy: -48.109
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -527.376258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.376258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.652735 (E_RNA)
where:
Base-Base interactions energy: -374.895
where: short stacking energy: -143.863
Base-Backbone interact. energy: -0.002
local terms energy: -154.279482
where:
bonds (distance) C4'-P energy: -29.601
bonds (distance) P-C4' energy: -24.188
flat angles C4'-P-C4' energy: -31.724
flat angles P-C4'-P energy: -22.879
tors. eta vs tors. theta energy: -45.888
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -521.445744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.445744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.886418 (E_RNA)
where:
Base-Base interactions energy: -372.082
where: short stacking energy: -142.090
Base-Backbone interact. energy: -0.003
local terms energy: -149.802137
where:
bonds (distance) C4'-P energy: -25.486
bonds (distance) P-C4' energy: -24.569
flat angles C4'-P-C4' energy: -31.656
flat angles P-C4'-P energy: -21.722
tors. eta vs tors. theta energy: -46.370
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: 6
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -525.174343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.174343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.468696 (E_RNA)
where:
Base-Base interactions energy: -372.628
where: short stacking energy: -143.330
Base-Backbone interact. energy: -0.042
local terms energy: -152.946831
where:
bonds (distance) C4'-P energy: -30.267
bonds (distance) P-C4' energy: -24.029
flat angles C4'-P-C4' energy: -30.700
flat angles P-C4'-P energy: -19.897
tors. eta vs tors. theta energy: -48.054
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -512.497468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.497468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.192061 (E_RNA)
where:
Base-Base interactions energy: -364.666
where: short stacking energy: -142.584
Base-Backbone interact. energy: -0.014
local terms energy: -150.099575
where:
bonds (distance) C4'-P energy: -25.065
bonds (distance) P-C4' energy: -29.443
flat angles C4'-P-C4' energy: -31.601
flat angles P-C4'-P energy: -21.034
tors. eta vs tors. theta energy: -42.957
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -497.079968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.079968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.404288 (E_RNA)
where:
Base-Base interactions energy: -351.880
where: short stacking energy: -128.725
Base-Backbone interact. energy: -0.002
local terms energy: -145.522181
where:
bonds (distance) C4'-P energy: -23.211
bonds (distance) P-C4' energy: -24.777
flat angles C4'-P-C4' energy: -31.236
flat angles P-C4'-P energy: -20.192
tors. eta vs tors. theta energy: -46.106
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: 9, replica: 8
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -482.751574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.751574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.139155 (E_RNA)
where:
Base-Base interactions energy: -356.342
where: short stacking energy: -135.508
Base-Backbone interact. energy: -0.320
local terms energy: -129.329566
where:
bonds (distance) C4'-P energy: -17.160
bonds (distance) P-C4' energy: -16.417
flat angles C4'-P-C4' energy: -29.570
flat angles P-C4'-P energy: -23.157
tors. eta vs tors. theta energy: -43.025
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.852 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -464.335110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.335110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.719334 (E_RNA)
where:
Base-Base interactions energy: -340.309
where: short stacking energy: -127.707
Base-Backbone interact. energy: -0.872
local terms energy: -123.539122
where:
bonds (distance) C4'-P energy: -23.133
bonds (distance) P-C4' energy: -23.189
flat angles C4'-P-C4' energy: -28.267
flat angles P-C4'-P energy: -10.864
tors. eta vs tors. theta energy: -38.086
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: 1, replica: 2
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -553.334403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.334403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.595879 (E_RNA)
where:
Base-Base interactions energy: -384.952
where: short stacking energy: -150.222
Base-Backbone interact. energy: -0.001
local terms energy: -168.643024
where:
bonds (distance) C4'-P energy: -30.073
bonds (distance) P-C4' energy: -30.077
flat angles C4'-P-C4' energy: -33.068
flat angles P-C4'-P energy: -24.812
tors. eta vs tors. theta energy: -50.612
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: 2, replica: 4
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -544.189647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.189647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.527400 (E_RNA)
where:
Base-Base interactions energy: -388.808
where: short stacking energy: -150.915
Base-Backbone interact. energy: -0.123
local terms energy: -156.154565
where:
bonds (distance) C4'-P energy: -27.861
bonds (distance) P-C4' energy: -26.122
flat angles C4'-P-C4' energy: -31.401
flat angles P-C4'-P energy: -24.410
tors. eta vs tors. theta energy: -46.360
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -555.768986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.768986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.122256 (E_RNA)
where:
Base-Base interactions energy: -387.181
where: short stacking energy: -150.242
Base-Backbone interact. energy: -0.133
local terms energy: -168.808117
where:
bonds (distance) C4'-P energy: -31.904
bonds (distance) P-C4' energy: -25.114
flat angles C4'-P-C4' energy: -35.617
flat angles P-C4'-P energy: -26.236
tors. eta vs tors. theta energy: -49.937
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: 4, replica: 3
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -534.834878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.834878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.087866 (E_RNA)
where:
Base-Base interactions energy: -380.063
where: short stacking energy: -150.529
Base-Backbone interact. energy: -0.412
local terms energy: -155.106460
where:
bonds (distance) C4'-P energy: -25.417
bonds (distance) P-C4' energy: -28.433
flat angles C4'-P-C4' energy: -32.259
flat angles P-C4'-P energy: -20.188
tors. eta vs tors. theta energy: -48.810
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -518.610832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.610832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.215593 (E_RNA)
where:
Base-Base interactions energy: -370.462
where: short stacking energy: -141.594
Base-Backbone interact. energy: -0.062
local terms energy: -148.691805
where:
bonds (distance) C4'-P energy: -25.854
bonds (distance) P-C4' energy: -29.269
flat angles C4'-P-C4' energy: -27.918
flat angles P-C4'-P energy: -18.998
tors. eta vs tors. theta energy: -46.652
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -523.321300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.321300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.719497 (E_RNA)
where:
Base-Base interactions energy: -364.409
where: short stacking energy: -143.817
Base-Backbone interact. energy: -0.027
local terms energy: -159.283026
where:
bonds (distance) C4'-P energy: -31.233
bonds (distance) P-C4' energy: -22.136
flat angles C4'-P-C4' energy: -32.105
flat angles P-C4'-P energy: -25.733
tors. eta vs tors. theta energy: -48.076
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -502.887382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.887382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.093160 (E_RNA)
where:
Base-Base interactions energy: -354.097
where: short stacking energy: -132.275
Base-Backbone interact. energy: -0.044
local terms energy: -148.952060
where:
bonds (distance) C4'-P energy: -22.879
bonds (distance) P-C4' energy: -31.329
flat angles C4'-P-C4' energy: -30.514
flat angles P-C4'-P energy: -21.356
tors. eta vs tors. theta energy: -42.874
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: 8, replica: 10
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -498.740148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.740148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.127478 (E_RNA)
where:
Base-Base interactions energy: -360.724
where: short stacking energy: -137.195
Base-Backbone interact. energy: -0.001
local terms energy: -138.402785
where:
bonds (distance) C4'-P energy: -20.572
bonds (distance) P-C4' energy: -23.289
flat angles C4'-P-C4' energy: -28.378
flat angles P-C4'-P energy: -22.151
tors. eta vs tors. theta energy: -44.013
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: 9, replica: 8
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -469.730264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.730264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.375039 (E_RNA)
where:
Base-Base interactions energy: -338.355
where: short stacking energy: -127.509
Base-Backbone interact. energy: -0.634
local terms energy: -131.386337
where:
bonds (distance) C4'-P energy: -25.249
bonds (distance) P-C4' energy: -21.760
flat angles C4'-P-C4' energy: -27.766
flat angles P-C4'-P energy: -19.332
tors. eta vs tors. theta energy: -37.280
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: 10, replica: 9
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -472.215726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.215726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.019855 (E_RNA)
where:
Base-Base interactions energy: -343.256
where: short stacking energy: -132.142
Base-Backbone interact. energy: -0.005
local terms energy: -129.841554
where:
bonds (distance) C4'-P energy: -23.742
bonds (distance) P-C4' energy: -23.822
flat angles C4'-P-C4' energy: -27.715
flat angles P-C4'-P energy: -11.593
tors. eta vs tors. theta energy: -42.970
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -567.125587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.125587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.270066 (E_RNA)
where:
Base-Base interactions energy: -402.158
where: short stacking energy: -161.880
Base-Backbone interact. energy: -0.168
local terms energy: -165.338142
where:
bonds (distance) C4'-P energy: -28.578
bonds (distance) P-C4' energy: -29.970
flat angles C4'-P-C4' energy: -32.251
flat angles P-C4'-P energy: -27.949
tors. eta vs tors. theta energy: -46.590
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -552.280419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.280419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.437006 (E_RNA)
where:
Base-Base interactions energy: -391.093
where: short stacking energy: -153.174
Base-Backbone interact. energy: -0.079
local terms energy: -161.265220
where:
bonds (distance) C4'-P energy: -28.483
bonds (distance) P-C4' energy: -26.439
flat angles C4'-P-C4' energy: -33.844
flat angles P-C4'-P energy: -25.825
tors. eta vs tors. theta energy: -46.673
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: 3, replica: 3
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -553.338366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.338366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.671415 (E_RNA)
where:
Base-Base interactions energy: -391.504
where: short stacking energy: -157.301
Base-Backbone interact. energy: -0.009
local terms energy: -162.224050
where:
bonds (distance) C4'-P energy: -27.120
bonds (distance) P-C4' energy: -31.478
flat angles C4'-P-C4' energy: -32.216
flat angles P-C4'-P energy: -23.363
tors. eta vs tors. theta energy: -48.048
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -538.186518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.186518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.405314 (E_RNA)
where:
Base-Base interactions energy: -377.918
where: short stacking energy: -154.029
Base-Backbone interact. energy: -0.108
local terms energy: -161.217323
where:
bonds (distance) C4'-P energy: -26.840
bonds (distance) P-C4' energy: -29.575
flat angles C4'-P-C4' energy: -31.422
flat angles P-C4'-P energy: -24.149
tors. eta vs tors. theta energy: -49.231
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -534.703630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.703630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.952829 (E_RNA)
where:
Base-Base interactions energy: -375.301
where: short stacking energy: -142.852
Base-Backbone interact. energy: -0.156
local terms energy: -159.495624
where:
bonds (distance) C4'-P energy: -26.661
bonds (distance) P-C4' energy: -25.922
flat angles C4'-P-C4' energy: -30.498
flat angles P-C4'-P energy: -27.407
tors. eta vs tors. theta energy: -49.008
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: 6, replica: 1
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -513.382618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.382618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.568886 (E_RNA)
where:
Base-Base interactions energy: -366.163
where: short stacking energy: -140.360
Base-Backbone interact. energy: -0.046
local terms energy: -147.360072
where:
bonds (distance) C4'-P energy: -26.412
bonds (distance) P-C4' energy: -29.419
flat angles C4'-P-C4' energy: -25.568
flat angles P-C4'-P energy: -17.054
tors. eta vs tors. theta energy: -48.907
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -512.254937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.254937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.642766 (E_RNA)
where:
Base-Base interactions energy: -373.254
where: short stacking energy: -145.720
Base-Backbone interact. energy: -0.009
local terms energy: -139.380050
where:
bonds (distance) C4'-P energy: -21.205
bonds (distance) P-C4' energy: -27.684
flat angles C4'-P-C4' energy: -30.329
flat angles P-C4'-P energy: -15.898
tors. eta vs tors. theta energy: -44.264
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: 7
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -499.254232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.254232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.980896 (E_RNA)
where:
Base-Base interactions energy: -370.884
where: short stacking energy: -141.463
Base-Backbone interact. energy: -0.002
local terms energy: -129.095117
where:
bonds (distance) C4'-P energy: -21.983
bonds (distance) P-C4' energy: -19.355
flat angles C4'-P-C4' energy: -25.172
flat angles P-C4'-P energy: -16.847
tors. eta vs tors. theta energy: -45.738
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: 9, replica: 9
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -478.598011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.598011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.156713 (E_RNA)
where:
Base-Base interactions energy: -350.311
where: short stacking energy: -124.991
Base-Backbone interact. energy: -0.346
local terms energy: -128.500228
where:
bonds (distance) C4'-P energy: -23.237
bonds (distance) P-C4' energy: -26.034
flat angles C4'-P-C4' energy: -23.477
flat angles P-C4'-P energy: -12.143
tors. eta vs tors. theta energy: -43.609
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: 10, replica: 8
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -481.186272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.186272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.694327 (E_RNA)
where:
Base-Base interactions energy: -359.090
where: short stacking energy: -132.639
Base-Backbone interact. energy: -0.215
local terms energy: -127.222281
where:
bonds (distance) C4'-P energy: -11.496
bonds (distance) P-C4' energy: -26.621
flat angles C4'-P-C4' energy: -29.218
flat angles P-C4'-P energy: -18.279
tors. eta vs tors. theta energy: -41.608
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.832 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -553.872062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.872062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.237372 (E_RNA)
where:
Base-Base interactions energy: -390.493
where: short stacking energy: -153.991
Base-Backbone interact. energy: -0.250
local terms energy: -163.494597
where:
bonds (distance) C4'-P energy: -30.092
bonds (distance) P-C4' energy: -32.561
flat angles C4'-P-C4' energy: -31.440
flat angles P-C4'-P energy: -24.821
tors. eta vs tors. theta energy: -44.581
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -555.383278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.383278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.621797 (E_RNA)
where:
Base-Base interactions energy: -394.254
where: short stacking energy: -151.608
Base-Backbone interact. energy: -0.303
local terms energy: -161.065023
where:
bonds (distance) C4'-P energy: -32.676
bonds (distance) P-C4' energy: -22.194
flat angles C4'-P-C4' energy: -31.538
flat angles P-C4'-P energy: -25.217
tors. eta vs tors. theta energy: -49.440
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: 3
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -537.504274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.504274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.116961 (E_RNA)
where:
Base-Base interactions energy: -372.919
where: short stacking energy: -142.482
Base-Backbone interact. energy: -0.001
local terms energy: -165.197089
where:
bonds (distance) C4'-P energy: -29.476
bonds (distance) P-C4' energy: -28.881
flat angles C4'-P-C4' energy: -32.634
flat angles P-C4'-P energy: -24.948
tors. eta vs tors. theta energy: -49.259
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: 4, replica: 5
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -533.444272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.444272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.852983 (E_RNA)
where:
Base-Base interactions energy: -378.097
where: short stacking energy: -146.606
Base-Backbone interact. energy: -0.009
local terms energy: -156.905958
where:
bonds (distance) C4'-P energy: -25.638
bonds (distance) P-C4' energy: -26.450
flat angles C4'-P-C4' energy: -33.724
flat angles P-C4'-P energy: -23.910
tors. eta vs tors. theta energy: -47.183
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -518.363173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.363173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.748203 (E_RNA)
where:
Base-Base interactions energy: -381.120
where: short stacking energy: -146.825
Base-Backbone interact. energy: -0.001
local terms energy: -137.627746
where:
bonds (distance) C4'-P energy: -27.363
bonds (distance) P-C4' energy: -21.077
flat angles C4'-P-C4' energy: -26.217
flat angles P-C4'-P energy: -15.276
tors. eta vs tors. theta energy: -47.694
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: 6, replica: 10
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -512.624947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.624947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.779782 (E_RNA)
where:
Base-Base interactions energy: -372.193
where: short stacking energy: -138.916
Base-Backbone interact. energy: -0.009
local terms energy: -140.577852
where:
bonds (distance) C4'-P energy: -25.953
bonds (distance) P-C4' energy: -24.505
flat angles C4'-P-C4' energy: -26.573
flat angles P-C4'-P energy: -18.066
tors. eta vs tors. theta energy: -45.481
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -507.248387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.248387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.588012 (E_RNA)
where:
Base-Base interactions energy: -362.077
where: short stacking energy: -135.656
Base-Backbone interact. energy: -0.001
local terms energy: -145.509306
where:
bonds (distance) C4'-P energy: -23.680
bonds (distance) P-C4' energy: -27.461
flat angles C4'-P-C4' energy: -32.079
flat angles P-C4'-P energy: -14.885
tors. eta vs tors. theta energy: -47.405
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: 7
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -495.392209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.392209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.809501 (E_RNA)
where:
Base-Base interactions energy: -359.659
where: short stacking energy: -140.733
Base-Backbone interact. energy: -0.019
local terms energy: -136.130861
where:
bonds (distance) C4'-P energy: -28.651
bonds (distance) P-C4' energy: -24.518
flat angles C4'-P-C4' energy: -26.308
flat angles P-C4'-P energy: -11.172
tors. eta vs tors. theta energy: -45.481
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: 9, replica: 9
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -463.988399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.988399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.005700 (E_RNA)
where:
Base-Base interactions energy: -340.815
where: short stacking energy: -121.877
Base-Backbone interact. energy: 0.531
local terms energy: -126.236607
where:
bonds (distance) C4'-P energy: -26.443
bonds (distance) P-C4' energy: -29.258
flat angles C4'-P-C4' energy: -25.228
flat angles P-C4'-P energy: -9.985
tors. eta vs tors. theta energy: -35.323
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -484.412918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.412918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.725438 (E_RNA)
where:
Base-Base interactions energy: -359.576
where: short stacking energy: -131.227
Base-Backbone interact. energy: -0.534
local terms energy: -124.615491
where:
bonds (distance) C4'-P energy: -25.033
bonds (distance) P-C4' energy: -19.211
flat angles C4'-P-C4' energy: -20.168
flat angles P-C4'-P energy: -20.115
tors. eta vs tors. theta energy: -40.088
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: 282
Temperature: 0.900000
Total energy: -550.050428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.050428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.288779 (E_RNA)
where:
Base-Base interactions energy: -399.026
where: short stacking energy: -148.093
Base-Backbone interact. energy: -0.167
local terms energy: -151.095738
where:
bonds (distance) C4'-P energy: -26.356
bonds (distance) P-C4' energy: -26.821
flat angles C4'-P-C4' energy: -31.997
flat angles P-C4'-P energy: -22.513
tors. eta vs tors. theta energy: -43.409
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: 282
Temperature: 0.950000
Total energy: -558.758344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.758344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.041931 (E_RNA)
where:
Base-Base interactions energy: -399.874
where: short stacking energy: -151.596
Base-Backbone interact. energy: -0.285
local terms energy: -158.883354
where:
bonds (distance) C4'-P energy: -26.525
bonds (distance) P-C4' energy: -32.531
flat angles C4'-P-C4' energy: -28.811
flat angles P-C4'-P energy: -27.045
tors. eta vs tors. theta energy: -43.971
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: 5
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -538.991552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.991552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.681399 (E_RNA)
where:
Base-Base interactions energy: -386.046
where: short stacking energy: -155.236
Base-Backbone interact. energy: -0.077
local terms energy: -154.071174
where:
bonds (distance) C4'-P energy: -28.094
bonds (distance) P-C4' energy: -30.353
flat angles C4'-P-C4' energy: -28.385
flat angles P-C4'-P energy: -21.736
tors. eta vs tors. theta energy: -45.504
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -547.049033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.049033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.577406 (E_RNA)
where:
Base-Base interactions energy: -381.902
where: short stacking energy: -151.984
Base-Backbone interact. energy: -0.007
local terms energy: -165.668019
where:
bonds (distance) C4'-P energy: -28.602
bonds (distance) P-C4' energy: -30.728
flat angles C4'-P-C4' energy: -34.194
flat angles P-C4'-P energy: -23.472
tors. eta vs tors. theta energy: -48.672
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: 5, replica: 10
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -527.291252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.291252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.622182 (E_RNA)
where:
Base-Base interactions energy: -375.269
where: short stacking energy: -140.030
Base-Backbone interact. energy: -0.406
local terms energy: -152.637939
where:
bonds (distance) C4'-P energy: -26.719
bonds (distance) P-C4' energy: -29.792
flat angles C4'-P-C4' energy: -30.064
flat angles P-C4'-P energy: -21.721
tors. eta vs tors. theta energy: -44.341
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -516.886157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.886157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.465112 (E_RNA)
where:
Base-Base interactions energy: -374.252
where: short stacking energy: -148.184
Base-Backbone interact. energy: 0.135
local terms energy: -144.728416
where:
bonds (distance) C4'-P energy: -27.148
bonds (distance) P-C4' energy: -25.533
flat angles C4'-P-C4' energy: -29.720
flat angles P-C4'-P energy: -16.283
tors. eta vs tors. theta energy: -46.043
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -504.294361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.294361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.684953 (E_RNA)
where:
Base-Base interactions energy: -363.237
where: short stacking energy: -143.415
Base-Backbone interact. energy: -0.412
local terms energy: -142.819285
where:
bonds (distance) C4'-P energy: -23.705
bonds (distance) P-C4' energy: -23.996
flat angles C4'-P-C4' energy: -30.503
flat angles P-C4'-P energy: -20.542
tors. eta vs tors. theta energy: -44.073
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -504.596933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.596933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.875995 (E_RNA)
where:
Base-Base interactions energy: -369.793
where: short stacking energy: -144.235
Base-Backbone interact. energy: -0.664
local terms energy: -134.419428
where:
bonds (distance) C4'-P energy: -25.705
bonds (distance) P-C4' energy: -19.571
flat angles C4'-P-C4' energy: -22.800
flat angles P-C4'-P energy: -20.491
tors. eta vs tors. theta energy: -45.853
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: 9, replica: 8
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -476.986814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.986814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.343112 (E_RNA)
where:
Base-Base interactions energy: -348.435
where: short stacking energy: -130.538
Base-Backbone interact. energy: -0.330
local terms energy: -128.577844
where:
bonds (distance) C4'-P energy: -19.236
bonds (distance) P-C4' energy: -27.819
flat angles C4'-P-C4' energy: -23.880
flat angles P-C4'-P energy: -16.146
tors. eta vs tors. theta energy: -41.496
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: 10, replica: 9
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -444.235150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.235150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.154546 (E_RNA)
where:
Base-Base interactions energy: -331.361
where: short stacking energy: -128.609
Base-Backbone interact. energy: 0.676
local terms energy: -115.412977
where:
bonds (distance) C4'-P energy: -20.333
bonds (distance) P-C4' energy: -15.209
flat angles C4'-P-C4' energy: -26.625
flat angles P-C4'-P energy: -18.652
tors. eta vs tors. theta energy: -34.594
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -556.058923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.058923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.117419 (E_RNA)
where:
Base-Base interactions energy: -402.890
where: short stacking energy: -150.148
Base-Backbone interact. energy: -0.096
local terms energy: -153.132018
where:
bonds (distance) C4'-P energy: -30.628
bonds (distance) P-C4' energy: -24.001
flat angles C4'-P-C4' energy: -31.815
flat angles P-C4'-P energy: -21.394
tors. eta vs tors. theta energy: -45.293
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -541.840307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.840307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.064067 (E_RNA)
where:
Base-Base interactions energy: -389.433
where: short stacking energy: -150.072
Base-Backbone interact. energy: -0.002
local terms energy: -153.477477
where:
bonds (distance) C4'-P energy: -27.629
bonds (distance) P-C4' energy: -25.717
flat angles C4'-P-C4' energy: -30.834
flat angles P-C4'-P energy: -24.902
tors. eta vs tors. theta energy: -44.396
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -543.207872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.207872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.503317 (E_RNA)
where:
Base-Base interactions energy: -383.393
where: short stacking energy: -141.691
Base-Backbone interact. energy: -0.105
local terms energy: -160.005396
where:
bonds (distance) C4'-P energy: -32.134
bonds (distance) P-C4' energy: -24.780
flat angles C4'-P-C4' energy: -32.492
flat angles P-C4'-P energy: -25.966
tors. eta vs tors. theta energy: -44.633
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -539.450375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.450375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.925832 (E_RNA)
where:
Base-Base interactions energy: -380.396
where: short stacking energy: -145.276
Base-Backbone interact. energy: -0.711
local terms energy: -158.819275
where:
bonds (distance) C4'-P energy: -25.489
bonds (distance) P-C4' energy: -30.708
flat angles C4'-P-C4' energy: -31.653
flat angles P-C4'-P energy: -25.416
tors. eta vs tors. theta energy: -45.554
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: 5, replica: 3
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -532.382068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.382068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.417410 (E_RNA)
where:
Base-Base interactions energy: -378.962
where: short stacking energy: -150.845
Base-Backbone interact. energy: -0.043
local terms energy: -153.412673
where:
bonds (distance) C4'-P energy: -23.476
bonds (distance) P-C4' energy: -28.424
flat angles C4'-P-C4' energy: -31.848
flat angles P-C4'-P energy: -21.055
tors. eta vs tors. theta energy: -48.611
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -504.965830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.965830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.318564 (E_RNA)
where:
Base-Base interactions energy: -362.054
where: short stacking energy: -141.146
Base-Backbone interact. energy: -0.008
local terms energy: -143.256625
where:
bonds (distance) C4'-P energy: -22.436
bonds (distance) P-C4' energy: -25.050
flat angles C4'-P-C4' energy: -29.509
flat angles P-C4'-P energy: -21.200
tors. eta vs tors. theta energy: -45.061
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -507.951600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.951600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.358927 (E_RNA)
where:
Base-Base interactions energy: -365.309
where: short stacking energy: -140.038
Base-Backbone interact. energy: 0.047
local terms energy: -143.096504
where:
bonds (distance) C4'-P energy: -25.633
bonds (distance) P-C4' energy: -27.216
flat angles C4'-P-C4' energy: -27.783
flat angles P-C4'-P energy: -18.228
tors. eta vs tors. theta energy: -44.235
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: 8
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -494.227288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.227288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.465806 (E_RNA)
where:
Base-Base interactions energy: -360.915
where: short stacking energy: -135.930
Base-Backbone interact. energy: -0.213
local terms energy: -133.338193
where:
bonds (distance) C4'-P energy: -23.182
bonds (distance) P-C4' energy: -17.086
flat angles C4'-P-C4' energy: -31.196
flat angles P-C4'-P energy: -20.134
tors. eta vs tors. theta energy: -41.741
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: 9, replica: 7
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -479.688049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.688049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.174383 (E_RNA)
where:
Base-Base interactions energy: -355.725
where: short stacking energy: -143.114
Base-Backbone interact. energy: -0.002
local terms energy: -124.447983
where:
bonds (distance) C4'-P energy: -18.735
bonds (distance) P-C4' energy: -25.481
flat angles C4'-P-C4' energy: -17.041
flat angles P-C4'-P energy: -18.071
tors. eta vs tors. theta energy: -45.119
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: 10, replica: 9
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -452.840454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.840454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.642962 (E_RNA)
where:
Base-Base interactions energy: -331.818
where: short stacking energy: -116.821
Base-Backbone interact. energy: 0.578
local terms energy: -122.403155
where:
bonds (distance) C4'-P energy: -19.674
bonds (distance) P-C4' energy: -26.213
flat angles C4'-P-C4' energy: -23.559
flat angles P-C4'-P energy: -14.727
tors. eta vs tors. theta energy: -38.231
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: 1, replica: 5
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -555.797816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.797816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.924211 (E_RNA)
where:
Base-Base interactions energy: -389.662
where: short stacking energy: -149.655
Base-Backbone interact. energy: -0.139
local terms energy: -167.097569
where:
bonds (distance) C4'-P energy: -31.489
bonds (distance) P-C4' energy: -31.498
flat angles C4'-P-C4' energy: -31.858
flat angles P-C4'-P energy: -24.884
tors. eta vs tors. theta energy: -47.369
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -547.522537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.522537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.826072 (E_RNA)
where:
Base-Base interactions energy: -387.829
where: short stacking energy: -151.079
Base-Backbone interact. energy: -0.003
local terms energy: -159.993614
where:
bonds (distance) C4'-P energy: -26.387
bonds (distance) P-C4' energy: -31.287
flat angles C4'-P-C4' energy: -31.436
flat angles P-C4'-P energy: -26.390
tors. eta vs tors. theta energy: -44.493
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -535.579177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.579177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.029434 (E_RNA)
where:
Base-Base interactions energy: -380.362
where: short stacking energy: -147.947
Base-Backbone interact. energy: -0.032
local terms energy: -155.636017
where:
bonds (distance) C4'-P energy: -23.680
bonds (distance) P-C4' energy: -29.774
flat angles C4'-P-C4' energy: -35.053
flat angles P-C4'-P energy: -22.145
tors. eta vs tors. theta energy: -44.984
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: 4, replica: 10
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -528.130794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.130794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.588672 (E_RNA)
where:
Base-Base interactions energy: -374.861
where: short stacking energy: -141.803
Base-Backbone interact. energy: -0.059
local terms energy: -153.668249
where:
bonds (distance) C4'-P energy: -24.175
bonds (distance) P-C4' energy: -26.777
flat angles C4'-P-C4' energy: -30.621
flat angles P-C4'-P energy: -27.205
tors. eta vs tors. theta energy: -44.891
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -513.409391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.409391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.952043 (E_RNA)
where:
Base-Base interactions energy: -362.013
where: short stacking energy: -142.015
Base-Backbone interact. energy: -0.241
local terms energy: -151.698321
where:
bonds (distance) C4'-P energy: -26.203
bonds (distance) P-C4' energy: -27.950
flat angles C4'-P-C4' energy: -30.153
flat angles P-C4'-P energy: -23.234
tors. eta vs tors. theta energy: -44.159
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: 3
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -506.995902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.995902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.751453 (E_RNA)
where:
Base-Base interactions energy: -357.669
where: short stacking energy: -137.003
Base-Backbone interact. energy: -0.338
local terms energy: -149.757267
where:
bonds (distance) C4'-P energy: -28.239
bonds (distance) P-C4' energy: -28.739
flat angles C4'-P-C4' energy: -28.448
flat angles P-C4'-P energy: -21.727
tors. eta vs tors. theta energy: -42.604
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -498.722768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.722768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.231780 (E_RNA)
where:
Base-Base interactions energy: -355.537
where: short stacking energy: -138.631
Base-Backbone interact. energy: -0.056
local terms energy: -144.638620
where:
bonds (distance) C4'-P energy: -28.011
bonds (distance) P-C4' energy: -25.265
flat angles C4'-P-C4' energy: -28.448
flat angles P-C4'-P energy: -23.393
tors. eta vs tors. theta energy: -39.521
Dist. restrs. and SS energy: 1.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -486.358954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.358954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.781276 (E_RNA)
where:
Base-Base interactions energy: -359.702
where: short stacking energy: -138.738
Base-Backbone interact. energy: -0.289
local terms energy: -127.141173
where:
bonds (distance) C4'-P energy: -14.536
bonds (distance) P-C4' energy: -26.686
flat angles C4'-P-C4' energy: -20.913
flat angles P-C4'-P energy: -20.956
tors. eta vs tors. theta energy: -44.050
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -447.385302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.385302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.019402 (E_RNA)
where:
Base-Base interactions energy: -326.335
where: short stacking energy: -119.692
Base-Backbone interact. energy: 0.306
local terms energy: -121.989705
where:
bonds (distance) C4'-P energy: -18.942
bonds (distance) P-C4' energy: -22.299
flat angles C4'-P-C4' energy: -29.526
flat angles P-C4'-P energy: -11.933
tors. eta vs tors. theta energy: -39.290
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: 7
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -474.706406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.706406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.414180 (E_RNA)
where:
Base-Base interactions energy: -335.174
where: short stacking energy: -122.464
Base-Backbone interact. energy: -0.001
local terms energy: -140.238778
where:
bonds (distance) C4'-P energy: -24.842
bonds (distance) P-C4' energy: -26.169
flat angles C4'-P-C4' energy: -25.973
flat angles P-C4'-P energy: -21.837
tors. eta vs tors. theta energy: -41.418
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: 1, replica: 5
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -555.313840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.313840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.393083 (E_RNA)
where:
Base-Base interactions energy: -393.043
where: short stacking energy: -157.697
Base-Backbone interact. energy: -0.006
local terms energy: -165.856708
where:
bonds (distance) C4'-P energy: -28.705
bonds (distance) P-C4' energy: -28.141
flat angles C4'-P-C4' energy: -33.465
flat angles P-C4'-P energy: -24.918
tors. eta vs tors. theta energy: -50.629
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.512 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -544.967627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.967627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.367735 (E_RNA)
where:
Base-Base interactions energy: -391.079
where: short stacking energy: -146.111
Base-Backbone interact. energy: -0.722
local terms energy: -153.566404
where:
bonds (distance) C4'-P energy: -23.079
bonds (distance) P-C4' energy: -26.790
flat angles C4'-P-C4' energy: -32.070
flat angles P-C4'-P energy: -23.119
tors. eta vs tors. theta energy: -48.509
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -533.031790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.031790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.098774 (E_RNA)
where:
Base-Base interactions energy: -376.183
where: short stacking energy: -136.559
Base-Backbone interact. energy: -0.085
local terms energy: -156.830708
where:
bonds (distance) C4'-P energy: -31.185
bonds (distance) P-C4' energy: -24.423
flat angles C4'-P-C4' energy: -34.094
flat angles P-C4'-P energy: -22.732
tors. eta vs tors. theta energy: -44.397
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: 4, replica: 6
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -542.790318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.790318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.866476 (E_RNA)
where:
Base-Base interactions energy: -395.583
where: short stacking energy: -155.403
Base-Backbone interact. energy: -0.001
local terms energy: -147.282007
where:
bonds (distance) C4'-P energy: -13.596
bonds (distance) P-C4' energy: -26.778
flat angles C4'-P-C4' energy: -30.343
flat angles P-C4'-P energy: -25.388
tors. eta vs tors. theta energy: -51.177
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: 5, replica: 10
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -532.893943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.893943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.988612 (E_RNA)
where:
Base-Base interactions energy: -377.053
where: short stacking energy: -148.120
Base-Backbone interact. energy: -0.084
local terms energy: -155.851745
where:
bonds (distance) C4'-P energy: -25.379
bonds (distance) P-C4' energy: -22.289
flat angles C4'-P-C4' energy: -34.324
flat angles P-C4'-P energy: -24.575
tors. eta vs tors. theta energy: -49.284
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: 6, replica: 8
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -506.734129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.734129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.900953 (E_RNA)
where:
Base-Base interactions energy: -371.941
where: short stacking energy: -138.523
Base-Backbone interact. energy: -0.052
local terms energy: -135.182502
where:
bonds (distance) C4'-P energy: -26.469
bonds (distance) P-C4' energy: -22.261
flat angles C4'-P-C4' energy: -26.897
flat angles P-C4'-P energy: -17.439
tors. eta vs tors. theta energy: -42.117
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -503.521288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.521288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.631843 (E_RNA)
where:
Base-Base interactions energy: -348.758
where: short stacking energy: -127.468
Base-Backbone interact. energy: -0.036
local terms energy: -154.838017
where:
bonds (distance) C4'-P energy: -27.477
bonds (distance) P-C4' energy: -29.314
flat angles C4'-P-C4' energy: -30.967
flat angles P-C4'-P energy: -23.714
tors. eta vs tors. theta energy: -43.366
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -499.202068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.202068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.288923 (E_RNA)
where:
Base-Base interactions energy: -344.731
where: short stacking energy: -129.710
Base-Backbone interact. energy: -0.006
local terms energy: -154.551097
where:
bonds (distance) C4'-P energy: -26.024
bonds (distance) P-C4' energy: -29.015
flat angles C4'-P-C4' energy: -31.230
flat angles P-C4'-P energy: -22.411
tors. eta vs tors. theta energy: -45.870
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: 9, replica: 9
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -447.378447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.378447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.984247 (E_RNA)
where:
Base-Base interactions energy: -331.883
where: short stacking energy: -121.482
Base-Backbone interact. energy: 0.801
local terms energy: -118.329399
where:
bonds (distance) C4'-P energy: -25.097
bonds (distance) P-C4' energy: -27.219
flat angles C4'-P-C4' energy: -24.012
flat angles P-C4'-P energy: -15.811
tors. eta vs tors. theta energy: -26.189
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -495.589665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.589665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.815515 (E_RNA)
where:
Base-Base interactions energy: -362.465
where: short stacking energy: -139.319
Base-Backbone interact. energy: -0.004
local terms energy: -133.346940
where:
bonds (distance) C4'-P energy: -27.008
bonds (distance) P-C4' energy: -12.496
flat angles C4'-P-C4' energy: -28.181
flat angles P-C4'-P energy: -20.308
tors. eta vs tors. theta energy: -45.353
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: 1, replica: 5
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -560.119535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.119535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.338298 (E_RNA)
where:
Base-Base interactions energy: -406.259
where: short stacking energy: -161.931
Base-Backbone interact. energy: -0.117
local terms energy: -155.618878
where:
bonds (distance) C4'-P energy: -25.396
bonds (distance) P-C4' energy: -24.108
flat angles C4'-P-C4' energy: -33.764
flat angles P-C4'-P energy: -23.568
tors. eta vs tors. theta energy: -48.783
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -561.521766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.521766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.529823 (E_RNA)
where:
Base-Base interactions energy: -395.603
where: short stacking energy: -157.998
Base-Backbone interact. energy: -0.006
local terms energy: -165.920275
where:
bonds (distance) C4'-P energy: -25.771
bonds (distance) P-C4' energy: -33.436
flat angles C4'-P-C4' energy: -29.011
flat angles P-C4'-P energy: -26.390
tors. eta vs tors. theta energy: -51.313
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -536.522620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.522620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.705388 (E_RNA)
where:
Base-Base interactions energy: -385.211
where: short stacking energy: -146.849
Base-Backbone interact. energy: -0.012
local terms energy: -151.482243
where:
bonds (distance) C4'-P energy: -31.369
bonds (distance) P-C4' energy: -30.164
flat angles C4'-P-C4' energy: -29.587
flat angles P-C4'-P energy: -16.541
tors. eta vs tors. theta energy: -43.821
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: 286
Temperature: 1.050000
Total energy: -525.889258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.889258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.305867 (E_RNA)
where:
Base-Base interactions energy: -375.805
where: short stacking energy: -148.967
Base-Backbone interact. energy: -0.004
local terms energy: -150.496565
where:
bonds (distance) C4'-P energy: -28.454
bonds (distance) P-C4' energy: -23.003
flat angles C4'-P-C4' energy: -30.778
flat angles P-C4'-P energy: -24.115
tors. eta vs tors. theta energy: -44.146
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: 8
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -529.119885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.119885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.164024 (E_RNA)
where:
Base-Base interactions energy: -380.363
where: short stacking energy: -140.940
Base-Backbone interact. energy: 0.861
local terms energy: -150.615429
where:
bonds (distance) C4'-P energy: -21.547
bonds (distance) P-C4' energy: -28.500
flat angles C4'-P-C4' energy: -30.174
flat angles P-C4'-P energy: -25.847
tors. eta vs tors. theta energy: -44.547
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -521.155915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.155915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.330113 (E_RNA)
where:
Base-Base interactions energy: -374.201
where: short stacking energy: -140.758
Base-Backbone interact. energy: -0.362
local terms energy: -146.766364
where:
bonds (distance) C4'-P energy: -22.808
bonds (distance) P-C4' energy: -28.377
flat angles C4'-P-C4' energy: -30.501
flat angles P-C4'-P energy: -16.686
tors. eta vs tors. theta energy: -48.393
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: 7, replica: 1
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -510.261684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.261684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.996679 (E_RNA)
where:
Base-Base interactions energy: -367.005
where: short stacking energy: -138.443
Base-Backbone interact. energy: -0.003
local terms energy: -143.988410
where:
bonds (distance) C4'-P energy: -18.162
bonds (distance) P-C4' energy: -31.314
flat angles C4'-P-C4' energy: -29.245
flat angles P-C4'-P energy: -21.880
tors. eta vs tors. theta energy: -43.388
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -491.347345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.347345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.963834 (E_RNA)
where:
Base-Base interactions energy: -349.776
where: short stacking energy: -131.993
Base-Backbone interact. energy: -0.160
local terms energy: -142.028041
where:
bonds (distance) C4'-P energy: -21.111
bonds (distance) P-C4' energy: -25.422
flat angles C4'-P-C4' energy: -32.419
flat angles P-C4'-P energy: -21.870
tors. eta vs tors. theta energy: -41.206
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -487.259613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.259613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.647253 (E_RNA)
where:
Base-Base interactions energy: -357.494
where: short stacking energy: -139.621
Base-Backbone interact. energy: -0.012
local terms energy: -130.141137
where:
bonds (distance) C4'-P energy: -16.779
bonds (distance) P-C4' energy: -26.134
flat angles C4'-P-C4' energy: -21.175
flat angles P-C4'-P energy: -20.815
tors. eta vs tors. theta energy: -45.238
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -429.165968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.165968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.606509 (E_RNA)
where:
Base-Base interactions energy: -322.395
where: short stacking energy: -116.023
Base-Backbone interact. energy: 2.432
local terms energy: -111.324727
where:
bonds (distance) C4'-P energy: -16.115
bonds (distance) P-C4' energy: -24.182
flat angles C4'-P-C4' energy: -23.030
flat angles P-C4'-P energy: -16.163
tors. eta vs tors. theta energy: -31.836
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -557.567108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.567108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.757407 (E_RNA)
where:
Base-Base interactions energy: -396.919
where: short stacking energy: -154.989
Base-Backbone interact. energy: -0.166
local terms energy: -160.672969
where:
bonds (distance) C4'-P energy: -23.264
bonds (distance) P-C4' energy: -29.794
flat angles C4'-P-C4' energy: -34.095
flat angles P-C4'-P energy: -23.634
tors. eta vs tors. theta energy: -49.886
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: 6
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -549.852703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.852703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.302593 (E_RNA)
where:
Base-Base interactions energy: -390.151
where: short stacking energy: -156.934
Base-Backbone interact. energy: -0.010
local terms energy: -160.142058
where:
bonds (distance) C4'-P energy: -27.707
bonds (distance) P-C4' energy: -28.956
flat angles C4'-P-C4' energy: -33.543
flat angles P-C4'-P energy: -21.838
tors. eta vs tors. theta energy: -48.097
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -544.444988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.444988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.663695 (E_RNA)
where:
Base-Base interactions energy: -382.556
where: short stacking energy: -152.896
Base-Backbone interact. energy: -0.024
local terms energy: -162.084234
where:
bonds (distance) C4'-P energy: -28.320
bonds (distance) P-C4' energy: -29.832
flat angles C4'-P-C4' energy: -31.533
flat angles P-C4'-P energy: -22.795
tors. eta vs tors. theta energy: -49.605
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: 4, replica: 8
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -527.698569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.698569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.889461 (E_RNA)
where:
Base-Base interactions energy: -387.397
where: short stacking energy: -147.203
Base-Backbone interact. energy: -0.133
local terms energy: -140.359283
where:
bonds (distance) C4'-P energy: -20.510
bonds (distance) P-C4' energy: -24.881
flat angles C4'-P-C4' energy: -30.086
flat angles P-C4'-P energy: -14.497
tors. eta vs tors. theta energy: -50.385
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: 5, replica: 2
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -526.288508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.288508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.493712 (E_RNA)
where:
Base-Base interactions energy: -367.939
where: short stacking energy: -141.963
Base-Backbone interact. energy: 1.040
local terms energy: -159.595617
where:
bonds (distance) C4'-P energy: -28.143
bonds (distance) P-C4' energy: -29.820
flat angles C4'-P-C4' energy: -31.267
flat angles P-C4'-P energy: -23.686
tors. eta vs tors. theta energy: -46.680
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -519.661680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.661680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.765722 (E_RNA)
where:
Base-Base interactions energy: -357.561
where: short stacking energy: -136.815
Base-Backbone interact. energy: -0.007
local terms energy: -162.197986
where:
bonds (distance) C4'-P energy: -28.123
bonds (distance) P-C4' energy: -29.480
flat angles C4'-P-C4' energy: -31.468
flat angles P-C4'-P energy: -27.128
tors. eta vs tors. theta energy: -45.999
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: 1
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -517.023733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.023733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.741473 (E_RNA)
where:
Base-Base interactions energy: -364.006
where: short stacking energy: -141.608
Base-Backbone interact. energy: -0.010
local terms energy: -153.725540
where:
bonds (distance) C4'-P energy: -24.934
bonds (distance) P-C4' energy: -30.197
flat angles C4'-P-C4' energy: -29.513
flat angles P-C4'-P energy: -24.580
tors. eta vs tors. theta energy: -44.501
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: 287
Temperature: 1.250000
Total energy: -506.854707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.854707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.445024 (E_RNA)
where:
Base-Base interactions energy: -350.592
where: short stacking energy: -129.472
Base-Backbone interact. energy: -0.039
local terms energy: -156.813203
where:
bonds (distance) C4'-P energy: -28.625
bonds (distance) P-C4' energy: -32.749
flat angles C4'-P-C4' energy: -31.891
flat angles P-C4'-P energy: -21.269
tors. eta vs tors. theta energy: -42.280
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: 9, replica: 3
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -488.144645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.144645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.492094 (E_RNA)
where:
Base-Base interactions energy: -353.510
where: short stacking energy: -134.745
Base-Backbone interact. energy: -0.004
local terms energy: -134.977903
where:
bonds (distance) C4'-P energy: -25.916
bonds (distance) P-C4' energy: -21.374
flat angles C4'-P-C4' energy: -24.562
flat angles P-C4'-P energy: -20.242
tors. eta vs tors. theta energy: -42.883
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: 10, replica: 9
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -438.069362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.069362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.833182 (E_RNA)
where:
Base-Base interactions energy: -315.893
where: short stacking energy: -108.522
Base-Backbone interact. energy: -0.593
local terms energy: -125.325527
where:
bonds (distance) C4'-P energy: -27.919
bonds (distance) P-C4' energy: -24.695
flat angles C4'-P-C4' energy: -22.391
flat angles P-C4'-P energy: -16.080
tors. eta vs tors. theta energy: -34.239
Dist. restrs. and SS energy: 1.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -556.722521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.722521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.920409 (E_RNA)
where:
Base-Base interactions energy: -395.238
where: short stacking energy: -158.012
Base-Backbone interact. energy: -0.003
local terms energy: -161.679107
where:
bonds (distance) C4'-P energy: -22.546
bonds (distance) P-C4' energy: -29.460
flat angles C4'-P-C4' energy: -34.718
flat angles P-C4'-P energy: -25.023
tors. eta vs tors. theta energy: -49.931
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: 5
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -553.857672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.857672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.131369 (E_RNA)
where:
Base-Base interactions energy: -390.486
where: short stacking energy: -150.934
Base-Backbone interact. energy: 0.757
local terms energy: -164.425703
where:
bonds (distance) C4'-P energy: -27.729
bonds (distance) P-C4' energy: -28.594
flat angles C4'-P-C4' energy: -34.227
flat angles P-C4'-P energy: -23.990
tors. eta vs tors. theta energy: -49.886
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -527.283705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.283705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.728674 (E_RNA)
where:
Base-Base interactions energy: -380.604
where: short stacking energy: -149.818
Base-Backbone interact. energy: 0.056
local terms energy: -147.288212
where:
bonds (distance) C4'-P energy: -23.925
bonds (distance) P-C4' energy: -29.953
flat angles C4'-P-C4' energy: -27.686
flat angles P-C4'-P energy: -19.104
tors. eta vs tors. theta energy: -46.620
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -539.848814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.848814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.049881 (E_RNA)
where:
Base-Base interactions energy: -381.219
where: short stacking energy: -144.266
Base-Backbone interact. energy: -0.042
local terms energy: -158.788840
where:
bonds (distance) C4'-P energy: -25.019
bonds (distance) P-C4' energy: -29.343
flat angles C4'-P-C4' energy: -30.377
flat angles P-C4'-P energy: -26.393
tors. eta vs tors. theta energy: -47.657
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: 5, replica: 10
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -520.264886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.264886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.553819 (E_RNA)
where:
Base-Base interactions energy: -375.151
where: short stacking energy: -145.212
Base-Backbone interact. energy: -0.035
local terms energy: -145.368171
where:
bonds (distance) C4'-P energy: -23.892
bonds (distance) P-C4' energy: -32.680
flat angles C4'-P-C4' energy: -24.450
flat angles P-C4'-P energy: -19.364
tors. eta vs tors. theta energy: -44.982
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: 2
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -517.308659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.308659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.650055 (E_RNA)
where:
Base-Base interactions energy: -374.962
where: short stacking energy: -137.912
Base-Backbone interact. energy: -0.034
local terms energy: -142.825863
where:
bonds (distance) C4'-P energy: -24.384
bonds (distance) P-C4' energy: -24.137
flat angles C4'-P-C4' energy: -32.075
flat angles P-C4'-P energy: -20.268
tors. eta vs tors. theta energy: -41.963
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -516.135707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.135707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.535516 (E_RNA)
where:
Base-Base interactions energy: -362.985
where: short stacking energy: -137.867
Base-Backbone interact. energy: -0.003
local terms energy: -153.547533
where:
bonds (distance) C4'-P energy: -23.877
bonds (distance) P-C4' energy: -31.642
flat angles C4'-P-C4' energy: -29.586
flat angles P-C4'-P energy: -23.744
tors. eta vs tors. theta energy: -44.698
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -507.246512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.246512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.816269 (E_RNA)
where:
Base-Base interactions energy: -362.189
where: short stacking energy: -135.390
Base-Backbone interact. energy: -0.246
local terms energy: -145.381145
where:
bonds (distance) C4'-P energy: -25.312
bonds (distance) P-C4' energy: -26.524
flat angles C4'-P-C4' energy: -26.870
flat angles P-C4'-P energy: -23.747
tors. eta vs tors. theta energy: -42.929
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: 3
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -487.046642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.046642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.716157 (E_RNA)
where:
Base-Base interactions energy: -353.813
where: short stacking energy: -130.114
Base-Backbone interact. energy: -0.003
local terms energy: -133.900396
where:
bonds (distance) C4'-P energy: -19.773
bonds (distance) P-C4' energy: -23.194
flat angles C4'-P-C4' energy: -28.217
flat angles P-C4'-P energy: -17.300
tors. eta vs tors. theta energy: -45.417
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: 10, replica: 9
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -450.706722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.706722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.396731 (E_RNA)
where:
Base-Base interactions energy: -324.446
where: short stacking energy: -118.792
Base-Backbone interact. energy: -0.574
local terms energy: -126.376718
where:
bonds (distance) C4'-P energy: -17.977
bonds (distance) P-C4' energy: -26.481
flat angles C4'-P-C4' energy: -28.684
flat angles P-C4'-P energy: -16.967
tors. eta vs tors. theta energy: -36.268
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: 1, replica: 6
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -558.602459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.602459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.669248 (E_RNA)
where:
Base-Base interactions energy: -395.083
where: short stacking energy: -148.115
Base-Backbone interact. energy: -0.122
local terms energy: -163.463438
where:
bonds (distance) C4'-P energy: -27.503
bonds (distance) P-C4' energy: -29.767
flat angles C4'-P-C4' energy: -34.121
flat angles P-C4'-P energy: -23.858
tors. eta vs tors. theta energy: -48.215
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: 2, replica: 5
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -546.192664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.192664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.372498 (E_RNA)
where:
Base-Base interactions energy: -389.639
where: short stacking energy: -147.662
Base-Backbone interact. energy: -0.493
local terms energy: -157.428387
where:
bonds (distance) C4'-P energy: -26.698
bonds (distance) P-C4' energy: -28.113
flat angles C4'-P-C4' energy: -29.203
flat angles P-C4'-P energy: -24.740
tors. eta vs tors. theta energy: -48.673
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -521.665596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.665596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.120207 (E_RNA)
where:
Base-Base interactions energy: -379.333
where: short stacking energy: -133.300
Base-Backbone interact. energy: -0.123
local terms energy: -142.664067
where:
bonds (distance) C4'-P energy: -20.756
bonds (distance) P-C4' energy: -26.737
flat angles C4'-P-C4' energy: -30.329
flat angles P-C4'-P energy: -25.314
tors. eta vs tors. theta energy: -39.529
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -542.610861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.610861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.807845 (E_RNA)
where:
Base-Base interactions energy: -394.337
where: short stacking energy: -154.508
Base-Backbone interact. energy: -0.003
local terms energy: -148.467423
where:
bonds (distance) C4'-P energy: -18.631
bonds (distance) P-C4' energy: -28.340
flat angles C4'-P-C4' energy: -29.163
flat angles P-C4'-P energy: -23.275
tors. eta vs tors. theta energy: -49.058
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -524.135900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.135900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.279891 (E_RNA)
where:
Base-Base interactions energy: -377.636
where: short stacking energy: -146.559
Base-Backbone interact. energy: -0.024
local terms energy: -146.619387
where:
bonds (distance) C4'-P energy: -19.724
bonds (distance) P-C4' energy: -30.189
flat angles C4'-P-C4' energy: -29.109
flat angles P-C4'-P energy: -17.992
tors. eta vs tors. theta energy: -49.606
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -509.007896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.007896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.098490 (E_RNA)
where:
Base-Base interactions energy: -368.598
where: short stacking energy: -131.503
Base-Backbone interact. energy: -0.019
local terms energy: -140.481916
where:
bonds (distance) C4'-P energy: -14.992
bonds (distance) P-C4' energy: -23.244
flat angles C4'-P-C4' energy: -32.613
flat angles P-C4'-P energy: -23.506
tors. eta vs tors. theta energy: -46.127
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: 7, replica: 7
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -504.342476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.342476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.190311 (E_RNA)
where:
Base-Base interactions energy: -353.928
where: short stacking energy: -138.272
Base-Backbone interact. energy: -0.002
local terms energy: -151.263956
where:
bonds (distance) C4'-P energy: -24.801
bonds (distance) P-C4' energy: -27.972
flat angles C4'-P-C4' energy: -35.040
flat angles P-C4'-P energy: -20.113
tors. eta vs tors. theta energy: -43.337
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -492.443031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.443031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.811696 (E_RNA)
where:
Base-Base interactions energy: -361.298
where: short stacking energy: -143.791
Base-Backbone interact. energy: -0.001
local terms energy: -131.512655
where:
bonds (distance) C4'-P energy: -15.322
bonds (distance) P-C4' energy: -25.903
flat angles C4'-P-C4' energy: -24.469
flat angles P-C4'-P energy: -18.885
tors. eta vs tors. theta energy: -46.934
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: 9, replica: 1
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -495.856243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.856243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.923846 (E_RNA)
where:
Base-Base interactions energy: -351.569
where: short stacking energy: -125.103
Base-Backbone interact. energy: -0.004
local terms energy: -144.350543
where:
bonds (distance) C4'-P energy: -22.607
bonds (distance) P-C4' energy: -27.852
flat angles C4'-P-C4' energy: -28.317
flat angles P-C4'-P energy: -19.923
tors. eta vs tors. theta energy: -45.652
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -407.369071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.369071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.404714 (E_RNA)
where:
Base-Base interactions energy: -301.158
where: short stacking energy: -113.730
Base-Backbone interact. energy: -0.988
local terms energy: -112.257794
where:
bonds (distance) C4'-P energy: -20.963
bonds (distance) P-C4' energy: -17.131
flat angles C4'-P-C4' energy: -26.009
flat angles P-C4'-P energy: -16.157
tors. eta vs tors. theta energy: -31.997
Dist. restrs. and SS energy: 7.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -552.366748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.366748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.412933 (E_RNA)
where:
Base-Base interactions energy: -391.803
where: short stacking energy: -156.009
Base-Backbone interact. energy: -0.003
local terms energy: -160.606572
where:
bonds (distance) C4'-P energy: -27.098
bonds (distance) P-C4' energy: -34.046
flat angles C4'-P-C4' energy: -30.461
flat angles P-C4'-P energy: -21.520
tors. eta vs tors. theta energy: -47.482
Dist. restrs. and SS energy: 0.046 (S_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: 290
Temperature: 0.950000
Total energy: -555.134444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.134444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.257880 (E_RNA)
where:
Base-Base interactions energy: -393.826
where: short stacking energy: -152.291
Base-Backbone interact. energy: -0.001
local terms energy: -161.918138
where:
bonds (distance) C4'-P energy: -27.980
bonds (distance) P-C4' energy: -28.912
flat angles C4'-P-C4' energy: -32.142
flat angles P-C4'-P energy: -23.360
tors. eta vs tors. theta energy: -49.523
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -537.080248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.080248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.178749 (E_RNA)
where:
Base-Base interactions energy: -381.816
where: short stacking energy: -148.978
Base-Backbone interact. energy: -0.002
local terms energy: -155.430243
where:
bonds (distance) C4'-P energy: -30.614
bonds (distance) P-C4' energy: -25.171
flat angles C4'-P-C4' energy: -31.659
flat angles P-C4'-P energy: -19.683
tors. eta vs tors. theta energy: -48.303
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -515.094538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.094538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.387040 (E_RNA)
where:
Base-Base interactions energy: -369.344
where: short stacking energy: -141.212
Base-Backbone interact. energy: -0.016
local terms energy: -146.795087
where:
bonds (distance) C4'-P energy: -27.547
bonds (distance) P-C4' energy: -25.719
flat angles C4'-P-C4' energy: -30.924
flat angles P-C4'-P energy: -18.985
tors. eta vs tors. theta energy: -43.620
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -535.333523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.333523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.488258 (E_RNA)
where:
Base-Base interactions energy: -387.910
where: short stacking energy: -149.445
Base-Backbone interact. energy: -0.254
local terms energy: -147.324354
where:
bonds (distance) C4'-P energy: -19.433
bonds (distance) P-C4' energy: -27.446
flat angles C4'-P-C4' energy: -31.279
flat angles P-C4'-P energy: -22.859
tors. eta vs tors. theta energy: -46.306
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -516.000255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.000255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.389811 (E_RNA)
where:
Base-Base interactions energy: -364.100
where: short stacking energy: -137.837
Base-Backbone interact. energy: -0.009
local terms energy: -152.280817
where:
bonds (distance) C4'-P energy: -26.827
bonds (distance) P-C4' energy: -28.088
flat angles C4'-P-C4' energy: -30.134
flat angles P-C4'-P energy: -23.214
tors. eta vs tors. theta energy: -44.019
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: 7, replica: 3
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -503.234896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.234896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.510310 (E_RNA)
where:
Base-Base interactions energy: -372.173
where: short stacking energy: -141.961
Base-Backbone interact. energy: -0.435
local terms energy: -132.352761
where:
bonds (distance) C4'-P energy: -19.350
bonds (distance) P-C4' energy: -22.258
flat angles C4'-P-C4' energy: -26.912
flat angles P-C4'-P energy: -15.969
tors. eta vs tors. theta energy: -47.864
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -499.319747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.319747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.819551 (E_RNA)
where:
Base-Base interactions energy: -364.310
where: short stacking energy: -136.699
Base-Backbone interact. energy: -0.125
local terms energy: -135.384672
where:
bonds (distance) C4'-P energy: -20.836
bonds (distance) P-C4' energy: -20.562
flat angles C4'-P-C4' energy: -29.745
flat angles P-C4'-P energy: -19.563
tors. eta vs tors. theta energy: -44.679
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: 9, replica: 1
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -495.891311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.891311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.976465 (E_RNA)
where:
Base-Base interactions energy: -363.617
where: short stacking energy: -135.039
Base-Backbone interact. energy: -0.040
local terms energy: -132.319704
where:
bonds (distance) C4'-P energy: -23.920
bonds (distance) P-C4' energy: -19.610
flat angles C4'-P-C4' energy: -25.541
flat angles P-C4'-P energy: -23.511
tors. eta vs tors. theta energy: -39.737
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -407.632462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.632462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.572977 (E_RNA)
where:
Base-Base interactions energy: -303.125
where: short stacking energy: -108.103
Base-Backbone interact. energy: -0.148
local terms energy: -108.299528
where:
bonds (distance) C4'-P energy: -17.484
bonds (distance) P-C4' energy: -25.627
flat angles C4'-P-C4' energy: -15.253
flat angles P-C4'-P energy: -15.914
tors. eta vs tors. theta energy: -34.022
Dist. restrs. and SS energy: 3.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -553.815872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.815872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.871616 (E_RNA)
where:
Base-Base interactions energy: -391.280
where: short stacking energy: -153.616
Base-Backbone interact. energy: -0.024
local terms energy: -164.116497
where:
bonds (distance) C4'-P energy: -29.534
bonds (distance) P-C4' energy: -30.994
flat angles C4'-P-C4' energy: -34.539
flat angles P-C4'-P energy: -24.391
tors. eta vs tors. theta energy: -44.659
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -553.759131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.759131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.863801 (E_RNA)
where:
Base-Base interactions energy: -397.179
where: short stacking energy: -155.421
Base-Backbone interact. energy: -0.001
local terms energy: -156.744932
where:
bonds (distance) C4'-P energy: -19.398
bonds (distance) P-C4' energy: -31.921
flat angles C4'-P-C4' energy: -31.530
flat angles P-C4'-P energy: -24.351
tors. eta vs tors. theta energy: -49.545
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -549.244258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.244258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.608293 (E_RNA)
where:
Base-Base interactions energy: -386.025
where: short stacking energy: -149.191
Base-Backbone interact. energy: -0.002
local terms energy: -163.581597
where:
bonds (distance) C4'-P energy: -26.111
bonds (distance) P-C4' energy: -27.974
flat angles C4'-P-C4' energy: -33.388
flat angles P-C4'-P energy: -26.657
tors. eta vs tors. theta energy: -49.453
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: 10
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -547.123768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.123768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.648680 (E_RNA)
where:
Base-Base interactions energy: -388.106
where: short stacking energy: -152.629
Base-Backbone interact. energy: -0.042
local terms energy: -159.650963
where:
bonds (distance) C4'-P energy: -27.937
bonds (distance) P-C4' energy: -24.805
flat angles C4'-P-C4' energy: -34.237
flat angles P-C4'-P energy: -22.879
tors. eta vs tors. theta energy: -49.793
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -517.275406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.275406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.170456 (E_RNA)
where:
Base-Base interactions energy: -369.028
where: short stacking energy: -142.998
Base-Backbone interact. energy: -0.067
local terms energy: -150.259602
where:
bonds (distance) C4'-P energy: -20.436
bonds (distance) P-C4' energy: -29.858
flat angles C4'-P-C4' energy: -29.941
flat angles P-C4'-P energy: -21.539
tors. eta vs tors. theta energy: -48.485
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -514.881358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.881358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.307186 (E_RNA)
where:
Base-Base interactions energy: -364.711
where: short stacking energy: -140.878
Base-Backbone interact. energy: -0.004
local terms energy: -150.933242
where:
bonds (distance) C4'-P energy: -27.509
bonds (distance) P-C4' energy: -26.717
flat angles C4'-P-C4' energy: -28.388
flat angles P-C4'-P energy: -23.630
tors. eta vs tors. theta energy: -44.689
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -501.867964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.867964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.197382 (E_RNA)
where:
Base-Base interactions energy: -360.657
where: short stacking energy: -138.128
Base-Backbone interact. energy: -0.232
local terms energy: -141.308129
where:
bonds (distance) C4'-P energy: -20.124
bonds (distance) P-C4' energy: -22.951
flat angles C4'-P-C4' energy: -30.409
flat angles P-C4'-P energy: -22.309
tors. eta vs tors. theta energy: -45.515
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: 8, replica: 7
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -497.581068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.581068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.324942 (E_RNA)
where:
Base-Base interactions energy: -356.227
where: short stacking energy: -137.277
Base-Backbone interact. energy: -0.048
local terms energy: -142.050254
where:
bonds (distance) C4'-P energy: -20.753
bonds (distance) P-C4' energy: -28.432
flat angles C4'-P-C4' energy: -32.104
flat angles P-C4'-P energy: -20.379
tors. eta vs tors. theta energy: -40.382
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: 1
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -492.897067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.897067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.504277 (E_RNA)
where:
Base-Base interactions energy: -357.186
where: short stacking energy: -137.289
Base-Backbone interact. energy: -0.001
local terms energy: -136.317380
where:
bonds (distance) C4'-P energy: -24.791
bonds (distance) P-C4' energy: -24.661
flat angles C4'-P-C4' energy: -25.266
flat angles P-C4'-P energy: -19.703
tors. eta vs tors. theta energy: -41.896
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: 10, replica: 9
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -406.247707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.247707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.186384 (E_RNA)
where:
Base-Base interactions energy: -296.079
where: short stacking energy: -112.653
Base-Backbone interact. energy: -0.430
local terms energy: -111.677440
where:
bonds (distance) C4'-P energy: -21.826
bonds (distance) P-C4' energy: -17.728
flat angles C4'-P-C4' energy: -26.428
flat angles P-C4'-P energy: -17.081
tors. eta vs tors. theta energy: -28.615
Dist. restrs. and SS energy: 1.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -568.549807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.549807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.722448 (E_RNA)
where:
Base-Base interactions energy: -394.575
where: short stacking energy: -155.858
Base-Backbone interact. energy: -0.001
local terms energy: -174.146396
where:
bonds (distance) C4'-P energy: -30.355
bonds (distance) P-C4' energy: -33.229
flat angles C4'-P-C4' energy: -34.108
flat angles P-C4'-P energy: -26.869
tors. eta vs tors. theta energy: -49.586
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: 5
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -551.083134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.083134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.548072 (E_RNA)
where:
Base-Base interactions energy: -380.418
where: short stacking energy: -148.939
Base-Backbone interact. energy: -0.060
local terms energy: -171.670710
where:
bonds (distance) C4'-P energy: -32.738
bonds (distance) P-C4' energy: -33.023
flat angles C4'-P-C4' energy: -32.638
flat angles P-C4'-P energy: -21.812
tors. eta vs tors. theta energy: -51.460
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -543.707519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.707519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.057550 (E_RNA)
where:
Base-Base interactions energy: -388.696
where: short stacking energy: -153.911
Base-Backbone interact. energy: -0.019
local terms energy: -155.342819
where:
bonds (distance) C4'-P energy: -30.593
bonds (distance) P-C4' energy: -23.826
flat angles C4'-P-C4' energy: -31.298
flat angles P-C4'-P energy: -22.564
tors. eta vs tors. theta energy: -47.061
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -539.773810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.773810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.221908 (E_RNA)
where:
Base-Base interactions energy: -382.032
where: short stacking energy: -154.100
Base-Backbone interact. energy: -0.002
local terms energy: -158.188014
where:
bonds (distance) C4'-P energy: -26.827
bonds (distance) P-C4' energy: -27.378
flat angles C4'-P-C4' energy: -31.059
flat angles P-C4'-P energy: -21.593
tors. eta vs tors. theta energy: -51.331
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: 2
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -518.216753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.216753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.579275 (E_RNA)
where:
Base-Base interactions energy: -371.928
where: short stacking energy: -142.118
Base-Backbone interact. energy: -0.548
local terms energy: -146.179111
where:
bonds (distance) C4'-P energy: -25.165
bonds (distance) P-C4' energy: -23.347
flat angles C4'-P-C4' energy: -30.979
flat angles P-C4'-P energy: -23.220
tors. eta vs tors. theta energy: -43.469
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -520.320547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.320547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.720484 (E_RNA)
where:
Base-Base interactions energy: -369.927
where: short stacking energy: -142.139
Base-Backbone interact. energy: -0.079
local terms energy: -150.714688
where:
bonds (distance) C4'-P energy: -25.908
bonds (distance) P-C4' energy: -29.989
flat angles C4'-P-C4' energy: -29.677
flat angles P-C4'-P energy: -19.518
tors. eta vs tors. theta energy: -45.623
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: 7, replica: 3
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -495.705843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.705843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.976023 (E_RNA)
where:
Base-Base interactions energy: -361.175
where: short stacking energy: -128.213
Base-Backbone interact. energy: -0.282
local terms energy: -134.518908
where:
bonds (distance) C4'-P energy: -26.040
bonds (distance) P-C4' energy: -27.147
flat angles C4'-P-C4' energy: -21.626
flat angles P-C4'-P energy: -17.771
tors. eta vs tors. theta energy: -41.934
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: 8, replica: 7
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -482.043449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.043449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.131837 (E_RNA)
where:
Base-Base interactions energy: -360.398
where: short stacking energy: -128.397
Base-Backbone interact. energy: -0.005
local terms energy: -121.729596
where:
bonds (distance) C4'-P energy: -20.853
bonds (distance) P-C4' energy: -19.210
flat angles C4'-P-C4' energy: -27.227
flat angles P-C4'-P energy: -13.160
tors. eta vs tors. theta energy: -41.279
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: 9, replica: 9
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -398.888805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.888805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.844117 (E_RNA)
where:
Base-Base interactions energy: -295.844
where: short stacking energy: -100.402
Base-Backbone interact. energy: 0.125
local terms energy: -104.124909
where:
bonds (distance) C4'-P energy: -19.676
bonds (distance) P-C4' energy: -17.360
flat angles C4'-P-C4' energy: -26.820
flat angles P-C4'-P energy: -11.718
tors. eta vs tors. theta energy: -28.550
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: 10, replica: 1
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -478.352583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.352583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.429208 (E_RNA)
where:
Base-Base interactions energy: -340.612
where: short stacking energy: -132.443
Base-Backbone interact. energy: -0.011
local terms energy: -138.806137
where:
bonds (distance) C4'-P energy: -20.092
bonds (distance) P-C4' energy: -29.437
flat angles C4'-P-C4' energy: -26.090
flat angles P-C4'-P energy: -19.565
tors. eta vs tors. theta energy: -43.623
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -564.000897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.000897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.328601 (E_RNA)
where:
Base-Base interactions energy: -397.045
where: short stacking energy: -153.500
Base-Backbone interact. energy: -0.001
local terms energy: -167.748898
where:
bonds (distance) C4'-P energy: -27.679
bonds (distance) P-C4' energy: -32.568
flat angles C4'-P-C4' energy: -33.123
flat angles P-C4'-P energy: -24.325
tors. eta vs tors. theta energy: -50.053
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -551.245277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.245277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.445786 (E_RNA)
where:
Base-Base interactions energy: -385.031
where: short stacking energy: -149.513
Base-Backbone interact. energy: -0.001
local terms energy: -166.413843
where:
bonds (distance) C4'-P energy: -27.800
bonds (distance) P-C4' energy: -33.152
flat angles C4'-P-C4' energy: -31.741
flat angles P-C4'-P energy: -24.268
tors. eta vs tors. theta energy: -49.453
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: 5
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -542.249279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.249279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.488536 (E_RNA)
where:
Base-Base interactions energy: -386.886
where: short stacking energy: -145.341
Base-Backbone interact. energy: -0.620
local terms energy: -155.284326
where:
bonds (distance) C4'-P energy: -27.572
bonds (distance) P-C4' energy: -26.524
flat angles C4'-P-C4' energy: -29.597
flat angles P-C4'-P energy: -23.334
tors. eta vs tors. theta energy: -48.257
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -528.206391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.206391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.413817 (E_RNA)
where:
Base-Base interactions energy: -369.896
where: short stacking energy: -141.716
Base-Backbone interact. energy: -0.355
local terms energy: -158.163166
where:
bonds (distance) C4'-P energy: -26.852
bonds (distance) P-C4' energy: -27.747
flat angles C4'-P-C4' energy: -33.971
flat angles P-C4'-P energy: -22.670
tors. eta vs tors. theta energy: -46.924
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: 4
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -531.443521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.443521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.602659 (E_RNA)
where:
Base-Base interactions energy: -376.284
where: short stacking energy: -143.425
Base-Backbone interact. energy: -0.002
local terms energy: -156.050167
where:
bonds (distance) C4'-P energy: -28.884
bonds (distance) P-C4' energy: -25.365
flat angles C4'-P-C4' energy: -30.317
flat angles P-C4'-P energy: -26.760
tors. eta vs tors. theta energy: -44.724
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -514.890993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.890993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.269039 (E_RNA)
where:
Base-Base interactions energy: -364.481
where: short stacking energy: -135.583
Base-Backbone interact. energy: -0.003
local terms energy: -150.785065
where:
bonds (distance) C4'-P energy: -27.660
bonds (distance) P-C4' energy: -25.793
flat angles C4'-P-C4' energy: -31.041
flat angles P-C4'-P energy: -21.433
tors. eta vs tors. theta energy: -44.858
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: 8
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -503.323688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.323688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.710419 (E_RNA)
where:
Base-Base interactions energy: -359.785
where: short stacking energy: -138.583
Base-Backbone interact. energy: -0.006
local terms energy: -143.919122
where:
bonds (distance) C4'-P energy: -26.489
bonds (distance) P-C4' energy: -26.224
flat angles C4'-P-C4' energy: -32.025
flat angles P-C4'-P energy: -14.473
tors. eta vs tors. theta energy: -44.708
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: 7
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -504.448588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.448588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.986839 (E_RNA)
where:
Base-Base interactions energy: -365.618
where: short stacking energy: -143.709
Base-Backbone interact. energy: -0.033
local terms energy: -139.336020
where:
bonds (distance) C4'-P energy: -20.429
bonds (distance) P-C4' energy: -19.464
flat angles C4'-P-C4' energy: -28.869
flat angles P-C4'-P energy: -25.363
tors. eta vs tors. theta energy: -45.211
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: 9
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -438.042319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.042319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.149220 (E_RNA)
where:
Base-Base interactions energy: -317.505
where: short stacking energy: -115.245
Base-Backbone interact. energy: -0.026
local terms energy: -123.426440
where:
bonds (distance) C4'-P energy: -19.719
bonds (distance) P-C4' energy: -21.225
flat angles C4'-P-C4' energy: -28.775
flat angles P-C4'-P energy: -18.235
tors. eta vs tors. theta energy: -35.473
Dist. restrs. and SS energy: 2.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -477.740080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.740080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.316544 (E_RNA)
where:
Base-Base interactions energy: -348.807
where: short stacking energy: -140.924
Base-Backbone interact. energy: -0.027
local terms energy: -130.847572
where:
bonds (distance) C4'-P energy: -27.224
bonds (distance) P-C4' energy: -11.976
flat angles C4'-P-C4' energy: -26.079
flat angles P-C4'-P energy: -23.193
tors. eta vs tors. theta energy: -42.377
Dist. restrs. and SS energy: 1.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -556.239466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.239466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.659569 (E_RNA)
where:
Base-Base interactions energy: -391.603
where: short stacking energy: -149.621
Base-Backbone interact. energy: -0.062
local terms energy: -164.994420
where:
bonds (distance) C4'-P energy: -24.905
bonds (distance) P-C4' energy: -30.013
flat angles C4'-P-C4' energy: -34.636
flat angles P-C4'-P energy: -26.084
tors. eta vs tors. theta energy: -49.356
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: 294
Temperature: 0.950000
Total energy: -541.170422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.170422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.223865 (E_RNA)
where:
Base-Base interactions energy: -384.795
where: short stacking energy: -148.102
Base-Backbone interact. energy: -0.009
local terms energy: -156.419349
where:
bonds (distance) C4'-P energy: -17.490
bonds (distance) P-C4' energy: -34.028
flat angles C4'-P-C4' energy: -33.718
flat angles P-C4'-P energy: -24.385
tors. eta vs tors. theta energy: -46.798
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -538.133524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.133524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.587520 (E_RNA)
where:
Base-Base interactions energy: -383.114
where: short stacking energy: -146.654
Base-Backbone interact. energy: -0.002
local terms energy: -155.472006
where:
bonds (distance) C4'-P energy: -25.093
bonds (distance) P-C4' energy: -24.344
flat angles C4'-P-C4' energy: -33.461
flat angles P-C4'-P energy: -26.757
tors. eta vs tors. theta energy: -45.818
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: 4, replica: 5
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -549.876957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.876957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.093614 (E_RNA)
where:
Base-Base interactions energy: -396.840
where: short stacking energy: -157.485
Base-Backbone interact. energy: -0.473
local terms energy: -153.037258
where:
bonds (distance) C4'-P energy: -23.734
bonds (distance) P-C4' energy: -27.746
flat angles C4'-P-C4' energy: -29.421
flat angles P-C4'-P energy: -21.780
tors. eta vs tors. theta energy: -50.356
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -527.902908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.902908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.034913 (E_RNA)
where:
Base-Base interactions energy: -375.473
where: short stacking energy: -146.238
Base-Backbone interact. energy: -0.619
local terms energy: -151.942331
where:
bonds (distance) C4'-P energy: -25.851
bonds (distance) P-C4' energy: -22.996
flat angles C4'-P-C4' energy: -31.336
flat angles P-C4'-P energy: -23.738
tors. eta vs tors. theta energy: -48.021
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: 6, replica: 3
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -495.198723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.198723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.513081 (E_RNA)
where:
Base-Base interactions energy: -359.791
where: short stacking energy: -137.215
Base-Backbone interact. energy: -0.090
local terms energy: -135.631772
where:
bonds (distance) C4'-P energy: -23.032
bonds (distance) P-C4' energy: -27.485
flat angles C4'-P-C4' energy: -20.939
flat angles P-C4'-P energy: -24.711
tors. eta vs tors. theta energy: -39.464
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -486.272740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.272740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.701640 (E_RNA)
where:
Base-Base interactions energy: -351.458
where: short stacking energy: -131.077
Base-Backbone interact. energy: -0.108
local terms energy: -135.872503
where:
bonds (distance) C4'-P energy: -28.059
bonds (distance) P-C4' energy: -29.235
flat angles C4'-P-C4' energy: -20.654
flat angles P-C4'-P energy: -15.541
tors. eta vs tors. theta energy: -42.384
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -501.278122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.278122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.605724 (E_RNA)
where:
Base-Base interactions energy: -372.160
where: short stacking energy: -142.970
Base-Backbone interact. energy: -0.074
local terms energy: -129.787111
where:
bonds (distance) C4'-P energy: -25.739
bonds (distance) P-C4' energy: -20.838
flat angles C4'-P-C4' energy: -25.947
flat angles P-C4'-P energy: -15.363
tors. eta vs tors. theta energy: -41.899
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -496.351334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.351334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.584652 (E_RNA)
where:
Base-Base interactions energy: -362.677
where: short stacking energy: -133.501
Base-Backbone interact. energy: 0.051
local terms energy: -135.352801
where:
bonds (distance) C4'-P energy: -17.628
bonds (distance) P-C4' energy: -23.039
flat angles C4'-P-C4' energy: -32.682
flat angles P-C4'-P energy: -19.284
tors. eta vs tors. theta energy: -42.719
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -440.225175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.225175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.782204 (E_RNA)
where:
Base-Base interactions energy: -325.038
where: short stacking energy: -119.576
Base-Backbone interact. energy: -1.860
local terms energy: -115.888395
where:
bonds (distance) C4'-P energy: -22.528
bonds (distance) P-C4' energy: -17.376
flat angles C4'-P-C4' energy: -21.486
flat angles P-C4'-P energy: -17.021
tors. eta vs tors. theta energy: -37.478
Dist. restrs. and SS energy: 2.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -553.259096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.259096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.410162 (E_RNA)
where:
Base-Base interactions energy: -388.030
where: short stacking energy: -146.267
Base-Backbone interact. energy: -0.344
local terms energy: -165.035943
where:
bonds (distance) C4'-P energy: -26.488
bonds (distance) P-C4' energy: -28.386
flat angles C4'-P-C4' energy: -35.293
flat angles P-C4'-P energy: -25.580
tors. eta vs tors. theta energy: -49.289
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: 10
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -562.080869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.080869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.307116 (E_RNA)
where:
Base-Base interactions energy: -399.068
where: short stacking energy: -160.817
Base-Backbone interact. energy: -0.001
local terms energy: -163.238473
where:
bonds (distance) C4'-P energy: -26.885
bonds (distance) P-C4' energy: -24.782
flat angles C4'-P-C4' energy: -34.267
flat angles P-C4'-P energy: -25.798
tors. eta vs tors. theta energy: -51.507
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -534.228495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.228495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.531619 (E_RNA)
where:
Base-Base interactions energy: -378.446
where: short stacking energy: -151.763
Base-Backbone interact. energy: -0.057
local terms energy: -156.028743
where:
bonds (distance) C4'-P energy: -30.010
bonds (distance) P-C4' energy: -29.954
flat angles C4'-P-C4' energy: -30.035
flat angles P-C4'-P energy: -19.132
tors. eta vs tors. theta energy: -46.898
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -529.602393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.602393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.902228 (E_RNA)
where:
Base-Base interactions energy: -378.569
where: short stacking energy: -146.765
Base-Backbone interact. energy: -0.042
local terms energy: -151.291877
where:
bonds (distance) C4'-P energy: -27.606
bonds (distance) P-C4' energy: -29.105
flat angles C4'-P-C4' energy: -29.835
flat angles P-C4'-P energy: -19.480
tors. eta vs tors. theta energy: -45.265
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: 295
Temperature: 1.100000
Total energy: -518.614463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.614463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.795146 (E_RNA)
where:
Base-Base interactions energy: -375.555
where: short stacking energy: -148.447
Base-Backbone interact. energy: -0.008
local terms energy: -143.941985
where:
bonds (distance) C4'-P energy: -20.138
bonds (distance) P-C4' energy: -26.116
flat angles C4'-P-C4' energy: -27.786
flat angles P-C4'-P energy: -25.026
tors. eta vs tors. theta energy: -44.877
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -517.352787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.352787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.808841 (E_RNA)
where:
Base-Base interactions energy: -365.242
where: short stacking energy: -137.596
Base-Backbone interact. energy: 1.208
local terms energy: -153.774690
where:
bonds (distance) C4'-P energy: -23.089
bonds (distance) P-C4' energy: -27.187
flat angles C4'-P-C4' energy: -35.772
flat angles P-C4'-P energy: -24.148
tors. eta vs tors. theta energy: -43.579
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: 7, replica: 3
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -501.403726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.403726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.998746 (E_RNA)
where:
Base-Base interactions energy: -362.550
where: short stacking energy: -139.032
Base-Backbone interact. energy: -0.294
local terms energy: -139.154788
where:
bonds (distance) C4'-P energy: -24.908
bonds (distance) P-C4' energy: -23.459
flat angles C4'-P-C4' energy: -26.792
flat angles P-C4'-P energy: -21.144
tors. eta vs tors. theta energy: -42.851
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: 8, replica: 1
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -489.464150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.464150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.815118 (E_RNA)
where:
Base-Base interactions energy: -358.007
where: short stacking energy: -122.437
Base-Backbone interact. energy: -0.196
local terms energy: -131.612117
where:
bonds (distance) C4'-P energy: -18.779
bonds (distance) P-C4' energy: -24.581
flat angles C4'-P-C4' energy: -23.979
flat angles P-C4'-P energy: -20.106
tors. eta vs tors. theta energy: -44.168
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: 9, replica: 8
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -477.910265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.910265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.545108 (E_RNA)
where:
Base-Base interactions energy: -348.958
where: short stacking energy: -128.475
Base-Backbone interact. energy: 3.244
local terms energy: -132.830700
where:
bonds (distance) C4'-P energy: -18.313
bonds (distance) P-C4' energy: -21.417
flat angles C4'-P-C4' energy: -27.648
flat angles P-C4'-P energy: -25.836
tors. eta vs tors. theta energy: -39.616
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: 9
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -434.199229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.199229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.530879 (E_RNA)
where:
Base-Base interactions energy: -308.141
where: short stacking energy: -107.959
Base-Backbone interact. energy: -0.526
local terms energy: -125.863865
where:
bonds (distance) C4'-P energy: -20.865
bonds (distance) P-C4' energy: -27.252
flat angles C4'-P-C4' energy: -28.709
flat angles P-C4'-P energy: -19.112
tors. eta vs tors. theta energy: -29.926
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: 1, replica: 6
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -555.046644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.046644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.327419 (E_RNA)
where:
Base-Base interactions energy: -391.323
where: short stacking energy: -148.761
Base-Backbone interact. energy: -0.003
local terms energy: -164.372120
where:
bonds (distance) C4'-P energy: -29.556
bonds (distance) P-C4' energy: -30.239
flat angles C4'-P-C4' energy: -30.444
flat angles P-C4'-P energy: -25.829
tors. eta vs tors. theta energy: -48.304
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -544.162655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.162655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.346425 (E_RNA)
where:
Base-Base interactions energy: -386.005
where: short stacking energy: -146.811
Base-Backbone interact. energy: -0.003
local terms energy: -159.953677
where:
bonds (distance) C4'-P energy: -28.285
bonds (distance) P-C4' energy: -28.142
flat angles C4'-P-C4' energy: -31.639
flat angles P-C4'-P energy: -22.841
tors. eta vs tors. theta energy: -49.047
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -529.765086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.765086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.866880 (E_RNA)
where:
Base-Base interactions energy: -375.050
where: short stacking energy: -142.002
Base-Backbone interact. energy: -0.021
local terms energy: -154.795392
where:
bonds (distance) C4'-P energy: -24.461
bonds (distance) P-C4' energy: -29.126
flat angles C4'-P-C4' energy: -30.561
flat angles P-C4'-P energy: -25.562
tors. eta vs tors. theta energy: -45.085
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: 4, replica: 2
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -529.804621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.804621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.936880 (E_RNA)
where:
Base-Base interactions energy: -385.210
where: short stacking energy: -143.634
Base-Backbone interact. energy: -0.001
local terms energy: -144.725682
where:
bonds (distance) C4'-P energy: -18.655
bonds (distance) P-C4' energy: -26.420
flat angles C4'-P-C4' energy: -31.574
flat angles P-C4'-P energy: -21.079
tors. eta vs tors. theta energy: -46.998
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: 5, replica: 7
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -527.582357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.582357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.816628 (E_RNA)
where:
Base-Base interactions energy: -376.284
where: short stacking energy: -144.151
Base-Backbone interact. energy: -0.001
local terms energy: -151.532097
where:
bonds (distance) C4'-P energy: -26.832
bonds (distance) P-C4' energy: -29.852
flat angles C4'-P-C4' energy: -32.128
flat angles P-C4'-P energy: -17.686
tors. eta vs tors. theta energy: -45.034
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: 6, replica: 5
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -508.498439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.498439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.854575 (E_RNA)
where:
Base-Base interactions energy: -366.258
where: short stacking energy: -142.314
Base-Backbone interact. energy: -0.007
local terms energy: -142.589191
where:
bonds (distance) C4'-P energy: -20.908
bonds (distance) P-C4' energy: -27.428
flat angles C4'-P-C4' energy: -31.018
flat angles P-C4'-P energy: -17.991
tors. eta vs tors. theta energy: -45.244
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: 1
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -500.011663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.011663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.149409 (E_RNA)
where:
Base-Base interactions energy: -367.103
where: short stacking energy: -136.378
Base-Backbone interact. energy: 0.942
local terms energy: -134.063253
where:
bonds (distance) C4'-P energy: -16.796
bonds (distance) P-C4' energy: -23.632
flat angles C4'-P-C4' energy: -29.618
flat angles P-C4'-P energy: -20.176
tors. eta vs tors. theta energy: -43.841
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -473.393924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.393924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.734354 (E_RNA)
where:
Base-Base interactions energy: -340.895
where: short stacking energy: -130.324
Base-Backbone interact. energy: -0.424
local terms energy: -132.414817
where:
bonds (distance) C4'-P energy: -17.741
bonds (distance) P-C4' energy: -30.675
flat angles C4'-P-C4' energy: -20.982
flat angles P-C4'-P energy: -21.080
tors. eta vs tors. theta energy: -41.937
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: 8
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -472.385331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.385331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.578535 (E_RNA)
where:
Base-Base interactions energy: -349.835
where: short stacking energy: -128.275
Base-Backbone interact. energy: -0.779
local terms energy: -123.572254
where:
bonds (distance) C4'-P energy: -14.049
bonds (distance) P-C4' energy: -29.552
flat angles C4'-P-C4' energy: -21.217
flat angles P-C4'-P energy: -19.005
tors. eta vs tors. theta energy: -39.748
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -433.092271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.092271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.377011 (E_RNA)
where:
Base-Base interactions energy: -319.192
where: short stacking energy: -121.937
Base-Backbone interact. energy: -1.339
local terms energy: -121.846010
where:
bonds (distance) C4'-P energy: -18.712
bonds (distance) P-C4' energy: -20.192
flat angles C4'-P-C4' energy: -33.105
flat angles P-C4'-P energy: -15.192
tors. eta vs tors. theta energy: -34.644
Dist. restrs. and SS energy: 9.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -560.440248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.440248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.570848 (E_RNA)
where:
Base-Base interactions energy: -404.884
where: short stacking energy: -154.085
Base-Backbone interact. energy: -0.011
local terms energy: -156.153037
where:
bonds (distance) C4'-P energy: -27.628
bonds (distance) P-C4' energy: -26.948
flat angles C4'-P-C4' energy: -30.489
flat angles P-C4'-P energy: -21.911
tors. eta vs tors. theta energy: -49.178
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -543.883203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.883203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.999573 (E_RNA)
where:
Base-Base interactions energy: -383.885
where: short stacking energy: -149.534
Base-Backbone interact. energy: -0.045
local terms energy: -161.652480
where:
bonds (distance) C4'-P energy: -26.117
bonds (distance) P-C4' energy: -28.362
flat angles C4'-P-C4' energy: -32.799
flat angles P-C4'-P energy: -25.099
tors. eta vs tors. theta energy: -49.275
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -538.076326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.076326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.107771 (E_RNA)
where:
Base-Base interactions energy: -385.467
where: short stacking energy: -147.977
Base-Backbone interact. energy: -0.001
local terms energy: -152.673451
where:
bonds (distance) C4'-P energy: -30.119
bonds (distance) P-C4' energy: -28.160
flat angles C4'-P-C4' energy: -28.351
flat angles P-C4'-P energy: -19.553
tors. eta vs tors. theta energy: -46.491
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -540.470579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.470579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.606787 (E_RNA)
where:
Base-Base interactions energy: -389.243
where: short stacking energy: -152.782
Base-Backbone interact. energy: -0.006
local terms energy: -151.357015
where:
bonds (distance) C4'-P energy: -24.309
bonds (distance) P-C4' energy: -28.802
flat angles C4'-P-C4' energy: -31.130
flat angles P-C4'-P energy: -19.463
tors. eta vs tors. theta energy: -47.653
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: 5, replica: 7
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -531.081302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.081302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.284500 (E_RNA)
where:
Base-Base interactions energy: -384.776
where: short stacking energy: -147.416
Base-Backbone interact. energy: -0.001
local terms energy: -146.507751
where:
bonds (distance) C4'-P energy: -18.778
bonds (distance) P-C4' energy: -28.429
flat angles C4'-P-C4' energy: -26.790
flat angles P-C4'-P energy: -25.231
tors. eta vs tors. theta energy: -47.279
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: 6, replica: 1
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -503.447408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.447408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.639570 (E_RNA)
where:
Base-Base interactions energy: -354.298
where: short stacking energy: -127.566
Base-Backbone interact. energy: -0.692
local terms energy: -148.649159
where:
bonds (distance) C4'-P energy: -21.770
bonds (distance) P-C4' energy: -29.575
flat angles C4'-P-C4' energy: -33.258
flat angles P-C4'-P energy: -23.168
tors. eta vs tors. theta energy: -40.879
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -513.516172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.516172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.121437 (E_RNA)
where:
Base-Base interactions energy: -355.147
where: short stacking energy: -135.838
Base-Backbone interact. energy: 0.100
local terms energy: -160.271645
where:
bonds (distance) C4'-P energy: -22.075
bonds (distance) P-C4' energy: -32.372
flat angles C4'-P-C4' energy: -30.039
flat angles P-C4'-P energy: -27.276
tors. eta vs tors. theta energy: -48.510
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -479.276849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.276849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.909656 (E_RNA)
where:
Base-Base interactions energy: -348.787
where: short stacking energy: -126.629
Base-Backbone interact. energy: -0.342
local terms energy: -131.780569
where:
bonds (distance) C4'-P energy: -22.758
bonds (distance) P-C4' energy: -24.719
flat angles C4'-P-C4' energy: -26.312
flat angles P-C4'-P energy: -21.551
tors. eta vs tors. theta energy: -36.441
Dist. restrs. and SS energy: 1.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -488.749658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.749658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.924221 (E_RNA)
where:
Base-Base interactions energy: -345.560
where: short stacking energy: -124.164
Base-Backbone interact. energy: -0.007
local terms energy: -143.356794
where:
bonds (distance) C4'-P energy: -24.393
bonds (distance) P-C4' energy: -23.498
flat angles C4'-P-C4' energy: -29.812
flat angles P-C4'-P energy: -23.379
tors. eta vs tors. theta energy: -42.274
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: 10, replica: 9
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -434.466452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.466452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.063387 (E_RNA)
where:
Base-Base interactions energy: -314.808
where: short stacking energy: -113.480
Base-Backbone interact. energy: -0.658
local terms energy: -119.597655
where:
bonds (distance) C4'-P energy: -19.798
bonds (distance) P-C4' energy: -22.423
flat angles C4'-P-C4' energy: -23.035
flat angles P-C4'-P energy: -22.071
tors. eta vs tors. theta energy: -32.271
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: 1, replica: 10
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -552.570397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.570397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.611454 (E_RNA)
where:
Base-Base interactions energy: -385.927
where: short stacking energy: -148.151
Base-Backbone interact. energy: -0.227
local terms energy: -166.789726
where:
bonds (distance) C4'-P energy: -30.796
bonds (distance) P-C4' energy: -27.735
flat angles C4'-P-C4' energy: -33.307
flat angles P-C4'-P energy: -24.890
tors. eta vs tors. theta energy: -50.061
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -553.130140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.130140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.264365 (E_RNA)
where:
Base-Base interactions energy: -386.411
where: short stacking energy: -151.732
Base-Backbone interact. energy: -0.288
local terms energy: -166.564990
where:
bonds (distance) C4'-P energy: -30.429
bonds (distance) P-C4' energy: -31.985
flat angles C4'-P-C4' energy: -32.291
flat angles P-C4'-P energy: -22.949
tors. eta vs tors. theta energy: -48.911
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: 3, replica: 2
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -545.095651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.095651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.332705 (E_RNA)
where:
Base-Base interactions energy: -391.640
where: short stacking energy: -150.918
Base-Backbone interact. energy: -0.000
local terms energy: -155.467343
where:
bonds (distance) C4'-P energy: -24.023
bonds (distance) P-C4' energy: -30.219
flat angles C4'-P-C4' energy: -31.222
flat angles P-C4'-P energy: -24.555
tors. eta vs tors. theta energy: -45.449
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -525.220394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.220394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.461312 (E_RNA)
where:
Base-Base interactions energy: -378.604
where: short stacking energy: -147.281
Base-Backbone interact. energy: -0.002
local terms energy: -147.829055
where:
bonds (distance) C4'-P energy: -27.728
bonds (distance) P-C4' energy: -23.223
flat angles C4'-P-C4' energy: -27.957
flat angles P-C4'-P energy: -21.591
tors. eta vs tors. theta energy: -47.331
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -519.190607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.190607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.231722 (E_RNA)
where:
Base-Base interactions energy: -374.210
where: short stacking energy: -143.585
Base-Backbone interact. energy: -0.000
local terms energy: -145.329872
where:
bonds (distance) C4'-P energy: -23.971
bonds (distance) P-C4' energy: -23.392
flat angles C4'-P-C4' energy: -30.475
flat angles P-C4'-P energy: -22.077
tors. eta vs tors. theta energy: -45.416
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -520.701526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.701526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.174735 (E_RNA)
where:
Base-Base interactions energy: -367.301
where: short stacking energy: -144.186
Base-Backbone interact. energy: -0.015
local terms energy: -153.858839
where:
bonds (distance) C4'-P energy: -25.584
bonds (distance) P-C4' energy: -24.405
flat angles C4'-P-C4' energy: -30.767
flat angles P-C4'-P energy: -23.393
tors. eta vs tors. theta energy: -49.711
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -508.862234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.862234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.115938 (E_RNA)
where:
Base-Base interactions energy: -367.138
where: short stacking energy: -139.928
Base-Backbone interact. energy: 0.371
local terms energy: -143.472601
where:
bonds (distance) C4'-P energy: -22.148
bonds (distance) P-C4' energy: -28.763
flat angles C4'-P-C4' energy: -31.306
flat angles P-C4'-P energy: -18.099
tors. eta vs tors. theta energy: -43.156
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -507.251791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.251791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.959875 (E_RNA)
where:
Base-Base interactions energy: -362.907
where: short stacking energy: -139.014
Base-Backbone interact. energy: -0.011
local terms energy: -145.041427
where:
bonds (distance) C4'-P energy: -23.068
bonds (distance) P-C4' energy: -27.423
flat angles C4'-P-C4' energy: -26.859
flat angles P-C4'-P energy: -20.321
tors. eta vs tors. theta energy: -47.370
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: 3
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -501.607721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.607721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.744926 (E_RNA)
where:
Base-Base interactions energy: -362.815
where: short stacking energy: -137.765
Base-Backbone interact. energy: -0.001
local terms energy: -138.928136
where:
bonds (distance) C4'-P energy: -29.560
bonds (distance) P-C4' energy: -19.630
flat angles C4'-P-C4' energy: -25.352
flat angles P-C4'-P energy: -20.154
tors. eta vs tors. theta energy: -44.232
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: 10, replica: 9
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -420.537268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.537268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.067740 (E_RNA)
where:
Base-Base interactions energy: -300.928
where: short stacking energy: -106.832
Base-Backbone interact. energy: -0.666
local terms energy: -119.474384
where:
bonds (distance) C4'-P energy: -13.638
bonds (distance) P-C4' energy: -28.830
flat angles C4'-P-C4' energy: -27.619
flat angles P-C4'-P energy: -17.379
tors. eta vs tors. theta energy: -32.008
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: 1, replica: 10
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -550.956740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.956740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.323917 (E_RNA)
where:
Base-Base interactions energy: -388.287
where: short stacking energy: -148.585
Base-Backbone interact. energy: -0.041
local terms energy: -165.091562
where:
bonds (distance) C4'-P energy: -26.037
bonds (distance) P-C4' energy: -32.355
flat angles C4'-P-C4' energy: -34.287
flat angles P-C4'-P energy: -22.591
tors. eta vs tors. theta energy: -49.822
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -551.952224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.952224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.053302 (E_RNA)
where:
Base-Base interactions energy: -383.173
where: short stacking energy: -149.757
Base-Backbone interact. energy: -0.041
local terms energy: -168.839279
where:
bonds (distance) C4'-P energy: -30.163
bonds (distance) P-C4' energy: -33.328
flat angles C4'-P-C4' energy: -33.770
flat angles P-C4'-P energy: -23.751
tors. eta vs tors. theta energy: -47.828
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: 3, replica: 6
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -541.239309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.239309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.516710 (E_RNA)
where:
Base-Base interactions energy: -382.350
where: short stacking energy: -146.287
Base-Backbone interact. energy: -0.239
local terms energy: -159.390964
where:
bonds (distance) C4'-P energy: -25.763
bonds (distance) P-C4' energy: -25.359
flat angles C4'-P-C4' energy: -33.108
flat angles P-C4'-P energy: -25.927
tors. eta vs tors. theta energy: -49.235
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -529.491336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.491336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.666045 (E_RNA)
where:
Base-Base interactions energy: -379.951
where: short stacking energy: -146.002
Base-Backbone interact. energy: -0.029
local terms energy: -149.686032
where:
bonds (distance) C4'-P energy: -29.891
bonds (distance) P-C4' energy: -18.170
flat angles C4'-P-C4' energy: -30.878
flat angles P-C4'-P energy: -22.676
tors. eta vs tors. theta energy: -48.071
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: 5, replica: 4
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -524.278542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.278542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.513822 (E_RNA)
where:
Base-Base interactions energy: -373.261
where: short stacking energy: -145.394
Base-Backbone interact. energy: -0.001
local terms energy: -151.558339
where:
bonds (distance) C4'-P energy: -21.509
bonds (distance) P-C4' energy: -21.399
flat angles C4'-P-C4' energy: -32.389
flat angles P-C4'-P energy: -25.774
tors. eta vs tors. theta energy: -50.487
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -501.825173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.825173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.204778 (E_RNA)
where:
Base-Base interactions energy: -357.593
where: short stacking energy: -128.791
Base-Backbone interact. energy: -0.675
local terms energy: -144.366616
where:
bonds (distance) C4'-P energy: -24.283
bonds (distance) P-C4' energy: -29.322
flat angles C4'-P-C4' energy: -28.997
flat angles P-C4'-P energy: -17.862
tors. eta vs tors. theta energy: -43.902
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -498.205856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.205856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.003485 (E_RNA)
where:
Base-Base interactions energy: -356.961
where: short stacking energy: -136.994
Base-Backbone interact. energy: -0.010
local terms energy: -142.267381
where:
bonds (distance) C4'-P energy: -27.406
bonds (distance) P-C4' energy: -28.004
flat angles C4'-P-C4' energy: -25.097
flat angles P-C4'-P energy: -19.853
tors. eta vs tors. theta energy: -41.907
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -505.634659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.634659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.889584 (E_RNA)
where:
Base-Base interactions energy: -364.806
where: short stacking energy: -138.560
Base-Backbone interact. energy: -0.042
local terms energy: -141.042117
where:
bonds (distance) C4'-P energy: -29.070
bonds (distance) P-C4' energy: -15.248
flat angles C4'-P-C4' energy: -28.396
flat angles P-C4'-P energy: -23.040
tors. eta vs tors. theta energy: -45.288
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: 9, replica: 3
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -480.805255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.805255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.718060 (E_RNA)
where:
Base-Base interactions energy: -340.447
where: short stacking energy: -129.676
Base-Backbone interact. energy: -0.049
local terms energy: -141.221890
where:
bonds (distance) C4'-P energy: -25.004
bonds (distance) P-C4' energy: -27.047
flat angles C4'-P-C4' energy: -27.866
flat angles P-C4'-P energy: -19.893
tors. eta vs tors. theta energy: -41.411
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: 10, replica: 9
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -437.876848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.876848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.431533 (E_RNA)
where:
Base-Base interactions energy: -324.070
where: short stacking energy: -120.096
Base-Backbone interact. energy: 2.966
local terms energy: -118.327727
where:
bonds (distance) C4'-P energy: -21.533
bonds (distance) P-C4' energy: -26.728
flat angles C4'-P-C4' energy: -23.478
flat angles P-C4'-P energy: -10.107
tors. eta vs tors. theta energy: -36.482
Dist. restrs. and SS energy: 1.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -554.687531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.687531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.367980 (E_RNA)
where:
Base-Base interactions energy: -393.270
where: short stacking energy: -154.760
Base-Backbone interact. energy: -0.335
local terms energy: -164.261947
where:
bonds (distance) C4'-P energy: -28.440
bonds (distance) P-C4' energy: -29.958
flat angles C4'-P-C4' energy: -28.892
flat angles P-C4'-P energy: -25.161
tors. eta vs tors. theta energy: -51.810
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.499 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -546.581419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.581419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.727349 (E_RNA)
where:
Base-Base interactions energy: -391.316
where: short stacking energy: -149.278
Base-Backbone interact. energy: -0.004
local terms energy: -157.659153
where:
bonds (distance) C4'-P energy: -27.761
bonds (distance) P-C4' energy: -29.597
flat angles C4'-P-C4' energy: -33.038
flat angles P-C4'-P energy: -20.468
tors. eta vs tors. theta energy: -46.795
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.252 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -533.453309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.453309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.755966 (E_RNA)
where:
Base-Base interactions energy: -398.335
where: short stacking energy: -153.184
Base-Backbone interact. energy: -0.002
local terms energy: -135.419531
where:
bonds (distance) C4'-P energy: -28.166
bonds (distance) P-C4' energy: -16.219
flat angles C4'-P-C4' energy: -24.964
flat angles P-C4'-P energy: -22.070
tors. eta vs tors. theta energy: -44.000
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: 4, replica: 6
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -536.305937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.305937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.349384 (E_RNA)
where:
Base-Base interactions energy: -382.366
where: short stacking energy: -146.605
Base-Backbone interact. energy: -0.026
local terms energy: -157.499570
where:
bonds (distance) C4'-P energy: -22.997
bonds (distance) P-C4' energy: -32.286
flat angles C4'-P-C4' energy: -31.375
flat angles P-C4'-P energy: -25.095
tors. eta vs tors. theta energy: -45.747
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.542 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -494.890794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.890794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.060887 (E_RNA)
where:
Base-Base interactions energy: -354.996
where: short stacking energy: -131.737
Base-Backbone interact. energy: -0.461
local terms energy: -140.494422
where:
bonds (distance) C4'-P energy: -22.070
bonds (distance) P-C4' energy: -29.266
flat angles C4'-P-C4' energy: -25.197
flat angles P-C4'-P energy: -23.405
tors. eta vs tors. theta energy: -40.556
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -509.165747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.165747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.608267 (E_RNA)
where:
Base-Base interactions energy: -367.965
where: short stacking energy: -144.227
Base-Backbone interact. energy: -0.008
local terms energy: -141.635254
where:
bonds (distance) C4'-P energy: -22.088
bonds (distance) P-C4' energy: -20.192
flat angles C4'-P-C4' energy: -33.151
flat angles P-C4'-P energy: -18.039
tors. eta vs tors. theta energy: -48.166
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: 7, replica: 5
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -505.450996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.450996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.644650 (E_RNA)
where:
Base-Base interactions energy: -354.639
where: short stacking energy: -131.716
Base-Backbone interact. energy: 1.521
local terms energy: -152.549712
where:
bonds (distance) C4'-P energy: -23.991
bonds (distance) P-C4' energy: -25.875
flat angles C4'-P-C4' energy: -33.489
flat angles P-C4'-P energy: -24.475
tors. eta vs tors. theta energy: -44.720
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -496.054912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.054912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.231956 (E_RNA)
where:
Base-Base interactions energy: -369.030
where: short stacking energy: -142.306
Base-Backbone interact. energy: -0.002
local terms energy: -127.200271
where:
bonds (distance) C4'-P energy: -23.569
bonds (distance) P-C4' energy: -19.219
flat angles C4'-P-C4' energy: -28.348
flat angles P-C4'-P energy: -13.534
tors. eta vs tors. theta energy: -42.531
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: 9, replica: 3
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -486.394966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.394966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.779291 (E_RNA)
where:
Base-Base interactions energy: -343.936
where: short stacking energy: -129.847
Base-Backbone interact. energy: -0.001
local terms energy: -142.842068
where:
bonds (distance) C4'-P energy: -24.311
bonds (distance) P-C4' energy: -31.950
flat angles C4'-P-C4' energy: -28.227
flat angles P-C4'-P energy: -12.983
tors. eta vs tors. theta energy: -45.371
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: 10, replica: 9
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -451.273446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.273446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.146234 (E_RNA)
where:
Base-Base interactions energy: -327.868
where: short stacking energy: -115.792
Base-Backbone interact. energy: 0.431
local terms energy: -124.709003
where:
bonds (distance) C4'-P energy: -16.559
bonds (distance) P-C4' energy: -20.272
flat angles C4'-P-C4' energy: -29.204
flat angles P-C4'-P energy: -23.554
tors. eta vs tors. theta energy: -35.120
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: 2
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -551.861321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.861321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.168267 (E_RNA)
where:
Base-Base interactions energy: -401.263
where: short stacking energy: -156.637
Base-Backbone interact. energy: -0.002
local terms energy: -150.903052
where:
bonds (distance) C4'-P energy: -18.404
bonds (distance) P-C4' energy: -24.814
flat angles C4'-P-C4' energy: -33.634
flat angles P-C4'-P energy: -26.150
tors. eta vs tors. theta energy: -47.900
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: 10
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -531.870112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.870112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.889513 (E_RNA)
where:
Base-Base interactions energy: -376.854
where: short stacking energy: -140.713
Base-Backbone interact. energy: -0.097
local terms energy: -156.865682
where:
bonds (distance) C4'-P energy: -24.753
bonds (distance) P-C4' energy: -30.025
flat angles C4'-P-C4' energy: -34.447
flat angles P-C4'-P energy: -23.600
tors. eta vs tors. theta energy: -44.040
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.927 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -529.511217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.511217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.191834 (E_RNA)
where:
Base-Base interactions energy: -374.739
where: short stacking energy: -143.315
Base-Backbone interact. energy: -0.639
local terms energy: -155.076236
where:
bonds (distance) C4'-P energy: -23.436
bonds (distance) P-C4' energy: -29.180
flat angles C4'-P-C4' energy: -34.093
flat angles P-C4'-P energy: -23.995
tors. eta vs tors. theta energy: -44.371
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -533.167708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.167708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.792004 (E_RNA)
where:
Base-Base interactions energy: -388.564
where: short stacking energy: -148.302
Base-Backbone interact. energy: -0.166
local terms energy: -145.523411
where:
bonds (distance) C4'-P energy: -21.067
bonds (distance) P-C4' energy: -25.034
flat angles C4'-P-C4' energy: -28.839
flat angles P-C4'-P energy: -23.892
tors. eta vs tors. theta energy: -46.691
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -506.969977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.969977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.562410 (E_RNA)
where:
Base-Base interactions energy: -366.823
where: short stacking energy: -138.908
Base-Backbone interact. energy: -0.409
local terms energy: -141.936129
where:
bonds (distance) C4'-P energy: -24.125
bonds (distance) P-C4' energy: -28.138
flat angles C4'-P-C4' energy: -24.065
flat angles P-C4'-P energy: -21.370
tors. eta vs tors. theta energy: -44.239
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -510.607188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.607188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.021584 (E_RNA)
where:
Base-Base interactions energy: -374.093
where: short stacking energy: -141.896
Base-Backbone interact. energy: -0.084
local terms energy: -138.157803
where:
bonds (distance) C4'-P energy: -17.015
bonds (distance) P-C4' energy: -23.637
flat angles C4'-P-C4' energy: -29.929
flat angles P-C4'-P energy: -25.270
tors. eta vs tors. theta energy: -42.306
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -517.214021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.214021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.544853 (E_RNA)
where:
Base-Base interactions energy: -365.548
where: short stacking energy: -138.959
Base-Backbone interact. energy: -0.291
local terms energy: -151.963090
where:
bonds (distance) C4'-P energy: -24.848
bonds (distance) P-C4' energy: -29.321
flat angles C4'-P-C4' energy: -29.437
flat angles P-C4'-P energy: -18.905
tors. eta vs tors. theta energy: -49.451
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -498.397537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.397537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.815056 (E_RNA)
where:
Base-Base interactions energy: -361.429
where: short stacking energy: -140.559
Base-Backbone interact. energy: -0.002
local terms energy: -137.384654
where:
bonds (distance) C4'-P energy: -16.325
bonds (distance) P-C4' energy: -25.124
flat angles C4'-P-C4' energy: -29.678
flat angles P-C4'-P energy: -17.194
tors. eta vs tors. theta energy: -49.062
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: 301
Temperature: 1.300000
Total energy: -495.256068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.256068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.488456 (E_RNA)
where:
Base-Base interactions energy: -353.874
where: short stacking energy: -131.212
Base-Backbone interact. energy: -0.378
local terms energy: -141.236875
where:
bonds (distance) C4'-P energy: -27.940
bonds (distance) P-C4' energy: -28.173
flat angles C4'-P-C4' energy: -24.511
flat angles P-C4'-P energy: -22.219
tors. eta vs tors. theta energy: -38.393
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: 10, replica: 9
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -417.499405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.499405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.937243 (E_RNA)
where:
Base-Base interactions energy: -299.482
where: short stacking energy: -106.878
Base-Backbone interact. energy: 0.319
local terms energy: -119.774490
where:
bonds (distance) C4'-P energy: -26.925
bonds (distance) P-C4' energy: -27.204
flat angles C4'-P-C4' energy: -22.305
flat angles P-C4'-P energy: -12.445
tors. eta vs tors. theta energy: -30.895
Dist. restrs. and SS energy: 1.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -561.999935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.999935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.169121 (E_RNA)
where:
Base-Base interactions energy: -398.835
where: short stacking energy: -158.282
Base-Backbone interact. energy: -0.238
local terms energy: -164.843142
where:
bonds (distance) C4'-P energy: -24.719
bonds (distance) P-C4' energy: -25.863
flat angles C4'-P-C4' energy: -34.347
flat angles P-C4'-P energy: -28.705
tors. eta vs tors. theta energy: -51.209
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -552.935242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.935242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.090499 (E_RNA)
where:
Base-Base interactions energy: -388.227
where: short stacking energy: -148.654
Base-Backbone interact. energy: -0.524
local terms energy: -164.340152
where:
bonds (distance) C4'-P energy: -31.040
bonds (distance) P-C4' energy: -28.039
flat angles C4'-P-C4' energy: -33.291
flat angles P-C4'-P energy: -26.144
tors. eta vs tors. theta energy: -45.825
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -526.929999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.929999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.220417 (E_RNA)
where:
Base-Base interactions energy: -374.619
where: short stacking energy: -148.218
Base-Backbone interact. energy: -0.068
local terms energy: -152.581027
where:
bonds (distance) C4'-P energy: -26.201
bonds (distance) P-C4' energy: -26.822
flat angles C4'-P-C4' energy: -28.929
flat angles P-C4'-P energy: -21.979
tors. eta vs tors. theta energy: -48.650
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -527.196678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.196678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.944699 (E_RNA)
where:
Base-Base interactions energy: -370.446
where: short stacking energy: -145.537
Base-Backbone interact. energy: -0.064
local terms energy: -157.434793
where:
bonds (distance) C4'-P energy: -25.776
bonds (distance) P-C4' energy: -32.104
flat angles C4'-P-C4' energy: -30.415
flat angles P-C4'-P energy: -21.382
tors. eta vs tors. theta energy: -47.757
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -526.715593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.715593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.870271 (E_RNA)
where:
Base-Base interactions energy: -388.111
where: short stacking energy: -152.183
Base-Backbone interact. energy: -0.014
local terms energy: -139.262923
where:
bonds (distance) C4'-P energy: -23.350
bonds (distance) P-C4' energy: -11.990
flat angles C4'-P-C4' energy: -32.502
flat angles P-C4'-P energy: -21.795
tors. eta vs tors. theta energy: -49.625
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -511.555801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.555801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.910932 (E_RNA)
where:
Base-Base interactions energy: -369.548
where: short stacking energy: -139.985
Base-Backbone interact. energy: -0.798
local terms energy: -143.277104
where:
bonds (distance) C4'-P energy: -20.385
bonds (distance) P-C4' energy: -24.246
flat angles C4'-P-C4' energy: -30.540
flat angles P-C4'-P energy: -21.716
tors. eta vs tors. theta energy: -46.391
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -488.197908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.197908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.654724 (E_RNA)
where:
Base-Base interactions energy: -356.772
where: short stacking energy: -127.938
Base-Backbone interact. energy: -0.071
local terms energy: -131.812150
where:
bonds (distance) C4'-P energy: -22.123
bonds (distance) P-C4' energy: -23.912
flat angles C4'-P-C4' energy: -26.651
flat angles P-C4'-P energy: -18.342
tors. eta vs tors. theta energy: -40.783
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: 8, replica: 1
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -510.048722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.048722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.777989 (E_RNA)
where:
Base-Base interactions energy: -368.241
where: short stacking energy: -139.781
Base-Backbone interact. energy: -0.225
local terms energy: -142.311592
where:
bonds (distance) C4'-P energy: -15.561
bonds (distance) P-C4' energy: -23.280
flat angles C4'-P-C4' energy: -34.580
flat angles P-C4'-P energy: -20.304
tors. eta vs tors. theta energy: -48.588
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: 9, replica: 3
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -497.965282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.965282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.273792 (E_RNA)
where:
Base-Base interactions energy: -357.915
where: short stacking energy: -133.315
Base-Backbone interact. energy: -0.003
local terms energy: -140.489696
where:
bonds (distance) C4'-P energy: -21.499
bonds (distance) P-C4' energy: -25.080
flat angles C4'-P-C4' energy: -32.253
flat angles P-C4'-P energy: -16.655
tors. eta vs tors. theta energy: -45.004
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -391.430736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.430736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.153960 (E_RNA)
where:
Base-Base interactions energy: -288.348
where: short stacking energy: -114.841
Base-Backbone interact. energy: 0.798
local terms energy: -113.841620
where:
bonds (distance) C4'-P energy: -13.945
bonds (distance) P-C4' energy: -28.748
flat angles C4'-P-C4' energy: -24.201
flat angles P-C4'-P energy: -16.358
tors. eta vs tors. theta energy: -30.589
Dist. restrs. and SS energy: 6.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.238 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -559.442444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.442444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.555106 (E_RNA)
where:
Base-Base interactions energy: -391.979
where: short stacking energy: -153.883
Base-Backbone interact. energy: -0.015
local terms energy: -167.560655
where:
bonds (distance) C4'-P energy: -25.795
bonds (distance) P-C4' energy: -31.346
flat angles C4'-P-C4' energy: -33.497
flat angles P-C4'-P energy: -26.132
tors. eta vs tors. theta energy: -50.790
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: 2, replica: 10
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -545.681950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.681950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.956945 (E_RNA)
where:
Base-Base interactions energy: -389.409
where: short stacking energy: -153.950
Base-Backbone interact. energy: -0.712
local terms energy: -157.002002
where:
bonds (distance) C4'-P energy: -26.281
bonds (distance) P-C4' energy: -25.508
flat angles C4'-P-C4' energy: -35.712
flat angles P-C4'-P energy: -23.431
tors. eta vs tors. theta energy: -46.070
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -536.597608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.597608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.780697 (E_RNA)
where:
Base-Base interactions energy: -382.560
where: short stacking energy: -147.094
Base-Backbone interact. energy: -0.008
local terms energy: -154.701827
where:
bonds (distance) C4'-P energy: -27.621
bonds (distance) P-C4' energy: -27.580
flat angles C4'-P-C4' energy: -29.099
flat angles P-C4'-P energy: -23.372
tors. eta vs tors. theta energy: -47.029
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -533.247637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.247637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.611457 (E_RNA)
where:
Base-Base interactions energy: -382.087
where: short stacking energy: -148.385
Base-Backbone interact. energy: -0.058
local terms energy: -151.512680
where:
bonds (distance) C4'-P energy: -24.625
bonds (distance) P-C4' energy: -27.784
flat angles C4'-P-C4' energy: -31.026
flat angles P-C4'-P energy: -22.602
tors. eta vs tors. theta energy: -45.475
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -529.710899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.710899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.841514 (E_RNA)
where:
Base-Base interactions energy: -382.550
where: short stacking energy: -144.914
Base-Backbone interact. energy: 0.914
local terms energy: -148.206085
where:
bonds (distance) C4'-P energy: -18.022
bonds (distance) P-C4' energy: -32.184
flat angles C4'-P-C4' energy: -30.673
flat angles P-C4'-P energy: -22.431
tors. eta vs tors. theta energy: -44.895
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: 6, replica: 8
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -511.433125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.433125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.806040 (E_RNA)
where:
Base-Base interactions energy: -363.403
where: short stacking energy: -141.884
Base-Backbone interact. energy: -0.175
local terms energy: -148.543036
where:
bonds (distance) C4'-P energy: -23.647
bonds (distance) P-C4' energy: -29.307
flat angles C4'-P-C4' energy: -28.284
flat angles P-C4'-P energy: -19.630
tors. eta vs tors. theta energy: -47.676
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -495.888018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.888018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.198869 (E_RNA)
where:
Base-Base interactions energy: -360.310
where: short stacking energy: -133.263
Base-Backbone interact. energy: -0.030
local terms energy: -135.859128
where:
bonds (distance) C4'-P energy: -24.113
bonds (distance) P-C4' energy: -17.349
flat angles C4'-P-C4' energy: -27.772
flat angles P-C4'-P energy: -22.450
tors. eta vs tors. theta energy: -44.176
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: 8, replica: 1
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -498.033628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.033628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.551410 (E_RNA)
where:
Base-Base interactions energy: -352.210
where: short stacking energy: -137.721
Base-Backbone interact. energy: -0.289
local terms energy: -146.051938
where:
bonds (distance) C4'-P energy: -18.577
bonds (distance) P-C4' energy: -24.784
flat angles C4'-P-C4' energy: -33.318
flat angles P-C4'-P energy: -23.473
tors. eta vs tors. theta energy: -45.900
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: 9, replica: 3
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -495.854499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.854499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.196114 (E_RNA)
where:
Base-Base interactions energy: -354.086
where: short stacking energy: -133.728
Base-Backbone interact. energy: -0.088
local terms energy: -142.022573
where:
bonds (distance) C4'-P energy: -22.772
bonds (distance) P-C4' energy: -31.786
flat angles C4'-P-C4' energy: -23.241
flat angles P-C4'-P energy: -19.144
tors. eta vs tors. theta energy: -45.079
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: 10, replica: 9
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -416.912095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.912095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.343622 (E_RNA)
where:
Base-Base interactions energy: -311.967
where: short stacking energy: -113.368
Base-Backbone interact. energy: 0.024
local terms energy: -109.400281
where:
bonds (distance) C4'-P energy: -14.969
bonds (distance) P-C4' energy: -20.050
flat angles C4'-P-C4' energy: -26.410
flat angles P-C4'-P energy: -18.094
tors. eta vs tors. theta energy: -29.877
Dist. restrs. and SS energy: 4.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -556.008812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.008812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.102821 (E_RNA)
where:
Base-Base interactions energy: -393.221
where: short stacking energy: -153.244
Base-Backbone interact. energy: -0.054
local terms energy: -162.827337
where:
bonds (distance) C4'-P energy: -27.402
bonds (distance) P-C4' energy: -33.126
flat angles C4'-P-C4' energy: -30.852
flat angles P-C4'-P energy: -23.147
tors. eta vs tors. theta energy: -48.300
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: 10
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -548.891574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.891574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.371377 (E_RNA)
where:
Base-Base interactions energy: -383.593
where: short stacking energy: -154.470
Base-Backbone interact. energy: -0.290
local terms energy: -165.488869
where:
bonds (distance) C4'-P energy: -24.503
bonds (distance) P-C4' energy: -29.257
flat angles C4'-P-C4' energy: -34.751
flat angles P-C4'-P energy: -26.176
tors. eta vs tors. theta energy: -50.802
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -538.843515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.843515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.116732 (E_RNA)
where:
Base-Base interactions energy: -379.077
where: short stacking energy: -148.978
Base-Backbone interact. energy: -0.298
local terms energy: -159.938599
where:
bonds (distance) C4'-P energy: -28.895
bonds (distance) P-C4' energy: -26.647
flat angles C4'-P-C4' energy: -33.963
flat angles P-C4'-P energy: -24.366
tors. eta vs tors. theta energy: -46.067
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -525.625494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.625494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.725936 (E_RNA)
where:
Base-Base interactions energy: -373.558
where: short stacking energy: -135.944
Base-Backbone interact. energy: -0.001
local terms energy: -152.616869
where:
bonds (distance) C4'-P energy: -19.565
bonds (distance) P-C4' energy: -32.517
flat angles C4'-P-C4' energy: -29.321
flat angles P-C4'-P energy: -22.882
tors. eta vs tors. theta energy: -48.333
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -521.334007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.334007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.511288 (E_RNA)
where:
Base-Base interactions energy: -373.581
where: short stacking energy: -144.730
Base-Backbone interact. energy: -0.004
local terms energy: -148.115739
where:
bonds (distance) C4'-P energy: -26.048
bonds (distance) P-C4' energy: -23.045
flat angles C4'-P-C4' energy: -31.104
flat angles P-C4'-P energy: -23.070
tors. eta vs tors. theta energy: -44.849
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -523.208400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.208400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.310928 (E_RNA)
where:
Base-Base interactions energy: -375.243
where: short stacking energy: -150.971
Base-Backbone interact. energy: -0.003
local terms energy: -151.355314
where:
bonds (distance) C4'-P energy: -24.882
bonds (distance) P-C4' energy: -26.433
flat angles C4'-P-C4' energy: -30.832
flat angles P-C4'-P energy: -20.960
tors. eta vs tors. theta energy: -48.248
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.290 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -502.497060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.497060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.977790 (E_RNA)
where:
Base-Base interactions energy: -360.051
where: short stacking energy: -139.612
Base-Backbone interact. energy: -0.122
local terms energy: -143.096275
where:
bonds (distance) C4'-P energy: -24.519
bonds (distance) P-C4' energy: -21.716
flat angles C4'-P-C4' energy: -30.838
flat angles P-C4'-P energy: -21.102
tors. eta vs tors. theta energy: -44.921
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -497.145285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.145285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.487843 (E_RNA)
where:
Base-Base interactions energy: -363.136
where: short stacking energy: -136.743
Base-Backbone interact. energy: -0.015
local terms energy: -134.664037
where:
bonds (distance) C4'-P energy: -28.819
bonds (distance) P-C4' energy: -15.307
flat angles C4'-P-C4' energy: -28.579
flat angles P-C4'-P energy: -19.005
tors. eta vs tors. theta energy: -42.954
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -479.179989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.179989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.158705 (E_RNA)
where:
Base-Base interactions energy: -348.789
where: short stacking energy: -134.742
Base-Backbone interact. energy: -0.189
local terms energy: -131.219386
where:
bonds (distance) C4'-P energy: -27.940
bonds (distance) P-C4' energy: -25.049
flat angles C4'-P-C4' energy: -23.001
flat angles P-C4'-P energy: -15.599
tors. eta vs tors. theta energy: -39.631
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -411.960682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.960682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.707304 (E_RNA)
where:
Base-Base interactions energy: -310.893
where: short stacking energy: -110.105
Base-Backbone interact. energy: 1.561
local terms energy: -104.375000
where:
bonds (distance) C4'-P energy: -11.918
bonds (distance) P-C4' energy: -16.032
flat angles C4'-P-C4' energy: -27.977
flat angles P-C4'-P energy: -15.632
tors. eta vs tors. theta energy: -32.816
Dist. restrs. and SS energy: 1.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -557.763488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.763488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.928104 (E_RNA)
where:
Base-Base interactions energy: -391.492
where: short stacking energy: -153.899
Base-Backbone interact. energy: 0.127
local terms energy: -167.400229
where:
bonds (distance) C4'-P energy: -27.626
bonds (distance) P-C4' energy: -32.945
flat angles C4'-P-C4' energy: -33.968
flat angles P-C4'-P energy: -23.595
tors. eta vs tors. theta energy: -49.267
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -549.527584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.527584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.827640 (E_RNA)
where:
Base-Base interactions energy: -390.155
where: short stacking energy: -153.810
Base-Backbone interact. energy: -0.006
local terms energy: -161.212032
where:
bonds (distance) C4'-P energy: -23.804
bonds (distance) P-C4' energy: -33.225
flat angles C4'-P-C4' energy: -30.771
flat angles P-C4'-P energy: -26.125
tors. eta vs tors. theta energy: -47.288
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -549.286270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.286270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.374501 (E_RNA)
where:
Base-Base interactions energy: -390.775
where: short stacking energy: -144.343
Base-Backbone interact. energy: -0.032
local terms energy: -158.567768
where:
bonds (distance) C4'-P energy: -22.777
bonds (distance) P-C4' energy: -28.429
flat angles C4'-P-C4' energy: -35.171
flat angles P-C4'-P energy: -24.443
tors. eta vs tors. theta energy: -47.748
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: 7
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -534.423216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.423216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.504917 (E_RNA)
where:
Base-Base interactions energy: -378.882
where: short stacking energy: -144.831
Base-Backbone interact. energy: -0.006
local terms energy: -155.617463
where:
bonds (distance) C4'-P energy: -30.085
bonds (distance) P-C4' energy: -32.152
flat angles C4'-P-C4' energy: -28.618
flat angles P-C4'-P energy: -19.873
tors. eta vs tors. theta energy: -44.889
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -522.650273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.650273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.859235 (E_RNA)
where:
Base-Base interactions energy: -378.881
where: short stacking energy: -144.911
Base-Backbone interact. energy: -0.032
local terms energy: -143.946666
where:
bonds (distance) C4'-P energy: -21.736
bonds (distance) P-C4' energy: -31.532
flat angles C4'-P-C4' energy: -24.664
flat angles P-C4'-P energy: -21.457
tors. eta vs tors. theta energy: -44.557
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: 6, replica: 1
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -516.549665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.549665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.948849 (E_RNA)
where:
Base-Base interactions energy: -365.433
where: short stacking energy: -135.052
Base-Backbone interact. energy: -0.621
local terms energy: -150.895033
where:
bonds (distance) C4'-P energy: -27.842
bonds (distance) P-C4' energy: -27.281
flat angles C4'-P-C4' energy: -26.954
flat angles P-C4'-P energy: -23.943
tors. eta vs tors. theta energy: -44.875
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: 6
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -508.149005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.149005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.903766 (E_RNA)
where:
Base-Base interactions energy: -367.201
where: short stacking energy: -142.950
Base-Backbone interact. energy: -0.002
local terms energy: -142.336078
where:
bonds (distance) C4'-P energy: -18.932
bonds (distance) P-C4' energy: -30.190
flat angles C4'-P-C4' energy: -27.119
flat angles P-C4'-P energy: -20.266
tors. eta vs tors. theta energy: -45.829
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -493.755303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.755303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.380035 (E_RNA)
where:
Base-Base interactions energy: -370.937
where: short stacking energy: -142.481
Base-Backbone interact. energy: -0.035
local terms energy: -127.954353
where:
bonds (distance) C4'-P energy: -20.402
bonds (distance) P-C4' energy: -21.734
flat angles C4'-P-C4' energy: -23.423
flat angles P-C4'-P energy: -15.939
tors. eta vs tors. theta energy: -46.455
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.547 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -485.498041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.498041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.923634 (E_RNA)
where:
Base-Base interactions energy: -355.776
where: short stacking energy: -136.944
Base-Backbone interact. energy: -0.042
local terms energy: -130.105504
where:
bonds (distance) C4'-P energy: -16.409
bonds (distance) P-C4' energy: -24.098
flat angles C4'-P-C4' energy: -25.084
flat angles P-C4'-P energy: -21.379
tors. eta vs tors. theta energy: -43.136
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: 10, replica: 9
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -410.355530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.355530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.929577 (E_RNA)
where:
Base-Base interactions energy: -291.322
where: short stacking energy: -105.399
Base-Backbone interact. energy: -0.110
local terms energy: -125.497487
where:
bonds (distance) C4'-P energy: -26.655
bonds (distance) P-C4' energy: -22.731
flat angles C4'-P-C4' energy: -27.569
flat angles P-C4'-P energy: -15.503
tors. eta vs tors. theta energy: -33.040
Dist. restrs. and SS energy: 6.574 (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: 306
Temperature: 0.900000
Total energy: -564.139702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.139702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.262029 (E_RNA)
where:
Base-Base interactions energy: -398.993
where: short stacking energy: -158.849
Base-Backbone interact. energy: -0.417
local terms energy: -167.329722
where:
bonds (distance) C4'-P energy: -28.520
bonds (distance) P-C4' energy: -28.411
flat angles C4'-P-C4' energy: -33.670
flat angles P-C4'-P energy: -24.970
tors. eta vs tors. theta energy: -51.759
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.478 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -547.437620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.437620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.574977 (E_RNA)
where:
Base-Base interactions energy: -392.351
where: short stacking energy: -149.739
Base-Backbone interact. energy: -0.038
local terms energy: -155.510198
where:
bonds (distance) C4'-P energy: -26.666
bonds (distance) P-C4' energy: -26.217
flat angles C4'-P-C4' energy: -31.024
flat angles P-C4'-P energy: -24.187
tors. eta vs tors. theta energy: -47.416
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -537.741573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.741573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.108830 (E_RNA)
where:
Base-Base interactions energy: -385.514
where: short stacking energy: -149.082
Base-Backbone interact. energy: -0.240
local terms energy: -152.354634
where:
bonds (distance) C4'-P energy: -26.959
bonds (distance) P-C4' energy: -28.143
flat angles C4'-P-C4' energy: -32.155
flat angles P-C4'-P energy: -18.667
tors. eta vs tors. theta energy: -46.430
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -537.951736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.951736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.495687 (E_RNA)
where:
Base-Base interactions energy: -378.199
where: short stacking energy: -144.563
Base-Backbone interact. energy: -0.000
local terms energy: -162.585322
where:
bonds (distance) C4'-P energy: -27.445
bonds (distance) P-C4' energy: -28.201
flat angles C4'-P-C4' energy: -35.480
flat angles P-C4'-P energy: -24.982
tors. eta vs tors. theta energy: -46.477
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.289 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -544.199639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.199639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.199909 (E_RNA)
where:
Base-Base interactions energy: -391.528
where: short stacking energy: -145.758
Base-Backbone interact. energy: -0.701
local terms energy: -152.322411
where:
bonds (distance) C4'-P energy: -26.149
bonds (distance) P-C4' energy: -28.323
flat angles C4'-P-C4' energy: -30.917
flat angles P-C4'-P energy: -20.264
tors. eta vs tors. theta energy: -46.669
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -513.664405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.664405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.007192 (E_RNA)
where:
Base-Base interactions energy: -369.127
where: short stacking energy: -134.461
Base-Backbone interact. energy: -0.002
local terms energy: -144.878384
where:
bonds (distance) C4'-P energy: -22.093
bonds (distance) P-C4' energy: -26.534
flat angles C4'-P-C4' energy: -30.718
flat angles P-C4'-P energy: -19.680
tors. eta vs tors. theta energy: -45.853
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: 7, replica: 6
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -503.887287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.887287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.367049 (E_RNA)
where:
Base-Base interactions energy: -356.727
where: short stacking energy: -135.455
Base-Backbone interact. energy: -0.646
local terms energy: -147.930063
where:
bonds (distance) C4'-P energy: -25.467
bonds (distance) P-C4' energy: -23.196
flat angles C4'-P-C4' energy: -26.963
flat angles P-C4'-P energy: -24.092
tors. eta vs tors. theta energy: -48.212
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -490.752864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.752864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.220428 (E_RNA)
where:
Base-Base interactions energy: -355.812
where: short stacking energy: -136.414
Base-Backbone interact. energy: -0.025
local terms energy: -135.384331
where:
bonds (distance) C4'-P energy: -18.301
bonds (distance) P-C4' energy: -20.822
flat angles C4'-P-C4' energy: -33.477
flat angles P-C4'-P energy: -21.325
tors. eta vs tors. theta energy: -41.459
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: 3
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -496.172591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.172591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.668460 (E_RNA)
where:
Base-Base interactions energy: -368.362
where: short stacking energy: -135.676
Base-Backbone interact. energy: -0.003
local terms energy: -128.303826
where:
bonds (distance) C4'-P energy: -18.222
bonds (distance) P-C4' energy: -22.238
flat angles C4'-P-C4' energy: -26.665
flat angles P-C4'-P energy: -21.533
tors. eta vs tors. theta energy: -39.646
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: 9
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -400.888631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.888631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.246848 (E_RNA)
where:
Base-Base interactions energy: -299.544
where: short stacking energy: -100.438
Base-Backbone interact. energy: -0.159
local terms energy: -104.319648
where:
bonds (distance) C4'-P energy: -14.408
bonds (distance) P-C4' energy: -30.112
flat angles C4'-P-C4' energy: -22.666
flat angles P-C4'-P energy: -9.789
tors. eta vs tors. theta energy: -27.345
Dist. restrs. and SS energy: 1.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -560.661366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.661366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.737092 (E_RNA)
where:
Base-Base interactions energy: -393.884
where: short stacking energy: -154.463
Base-Backbone interact. energy: 0.117
local terms energy: -167.645756
where:
bonds (distance) C4'-P energy: -31.096
bonds (distance) P-C4' energy: -29.412
flat angles C4'-P-C4' energy: -34.095
flat angles P-C4'-P energy: -23.860
tors. eta vs tors. theta energy: -49.183
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -549.250141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.250141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.934724 (E_RNA)
where:
Base-Base interactions energy: -395.300
where: short stacking energy: -157.377
Base-Backbone interact. energy: -0.181
local terms energy: -154.557128
where:
bonds (distance) C4'-P energy: -30.116
bonds (distance) P-C4' energy: -22.703
flat angles C4'-P-C4' energy: -34.913
flat angles P-C4'-P energy: -18.111
tors. eta vs tors. theta energy: -48.715
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -546.928150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.928150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.268071 (E_RNA)
where:
Base-Base interactions energy: -391.518
where: short stacking energy: -148.529
Base-Backbone interact. energy: 0.187
local terms energy: -155.937487
where:
bonds (distance) C4'-P energy: -27.850
bonds (distance) P-C4' energy: -24.484
flat angles C4'-P-C4' energy: -31.911
flat angles P-C4'-P energy: -21.886
tors. eta vs tors. theta energy: -49.807
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: 4, replica: 8
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -542.327200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.327200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.605361 (E_RNA)
where:
Base-Base interactions energy: -380.232
where: short stacking energy: -144.815
Base-Backbone interact. energy: -0.164
local terms energy: -162.209315
where:
bonds (distance) C4'-P energy: -29.219
bonds (distance) P-C4' energy: -24.848
flat angles C4'-P-C4' energy: -34.248
flat angles P-C4'-P energy: -24.065
tors. eta vs tors. theta energy: -49.830
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -523.407056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.407056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.710694 (E_RNA)
where:
Base-Base interactions energy: -379.834
where: short stacking energy: -144.675
Base-Backbone interact. energy: -0.205
local terms energy: -144.753571
where:
bonds (distance) C4'-P energy: -25.799
bonds (distance) P-C4' energy: -19.467
flat angles C4'-P-C4' energy: -32.337
flat angles P-C4'-P energy: -25.195
tors. eta vs tors. theta energy: -41.956
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -507.953926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.953926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.226898 (E_RNA)
where:
Base-Base interactions energy: -359.673
where: short stacking energy: -139.971
Base-Backbone interact. energy: -0.070
local terms energy: -148.484744
where:
bonds (distance) C4'-P energy: -25.597
bonds (distance) P-C4' energy: -25.270
flat angles C4'-P-C4' energy: -31.367
flat angles P-C4'-P energy: -19.757
tors. eta vs tors. theta energy: -46.494
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: 7, replica: 1
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -503.862218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.862218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.180140 (E_RNA)
where:
Base-Base interactions energy: -373.264
where: short stacking energy: -140.771
Base-Backbone interact. energy: -0.022
local terms energy: -130.894040
where:
bonds (distance) C4'-P energy: -25.187
bonds (distance) P-C4' energy: -16.008
flat angles C4'-P-C4' energy: -31.293
flat angles P-C4'-P energy: -16.455
tors. eta vs tors. theta energy: -41.951
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: 8, replica: 3
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -494.334784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.334784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.608562 (E_RNA)
where:
Base-Base interactions energy: -350.417
where: short stacking energy: -126.021
Base-Backbone interact. energy: -0.011
local terms energy: -144.180503
where:
bonds (distance) C4'-P energy: -20.438
bonds (distance) P-C4' energy: -26.227
flat angles C4'-P-C4' energy: -28.713
flat angles P-C4'-P energy: -22.980
tors. eta vs tors. theta energy: -45.822
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: 4
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -481.717418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.717418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.976141 (E_RNA)
where:
Base-Base interactions energy: -353.705
where: short stacking energy: -129.036
Base-Backbone interact. energy: -0.001
local terms energy: -128.269345
where:
bonds (distance) C4'-P energy: -23.321
bonds (distance) P-C4' energy: -23.469
flat angles C4'-P-C4' energy: -30.303
flat angles P-C4'-P energy: -9.511
tors. eta vs tors. theta energy: -41.665
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: 10, replica: 9
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -425.786119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.786119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.667785 (E_RNA)
where:
Base-Base interactions energy: -329.178
where: short stacking energy: -126.347
Base-Backbone interact. energy: 2.805
local terms energy: -104.294237
where:
bonds (distance) C4'-P energy: -15.963
bonds (distance) P-C4' energy: -17.811
flat angles C4'-P-C4' energy: -19.632
flat angles P-C4'-P energy: -17.736
tors. eta vs tors. theta energy: -33.153
Dist. restrs. and SS energy: 4.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -559.658553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.658553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.717848 (E_RNA)
where:
Base-Base interactions energy: -390.499
where: short stacking energy: -144.624
Base-Backbone interact. energy: -0.001
local terms energy: -169.217748
where:
bonds (distance) C4'-P energy: -28.937
bonds (distance) P-C4' energy: -30.747
flat angles C4'-P-C4' energy: -35.798
flat angles P-C4'-P energy: -26.901
tors. eta vs tors. theta energy: -46.834
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: 10
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -546.839559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.839559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.473320 (E_RNA)
where:
Base-Base interactions energy: -386.889
where: short stacking energy: -157.595
Base-Backbone interact. energy: -0.002
local terms energy: -160.590102
where:
bonds (distance) C4'-P energy: -27.666
bonds (distance) P-C4' energy: -29.036
flat angles C4'-P-C4' energy: -27.562
flat angles P-C4'-P energy: -25.922
tors. eta vs tors. theta energy: -50.403
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -541.636202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.636202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.129583 (E_RNA)
where:
Base-Base interactions energy: -374.403
where: short stacking energy: -145.609
Base-Backbone interact. energy: -0.002
local terms energy: -167.723916
where:
bonds (distance) C4'-P energy: -33.269
bonds (distance) P-C4' energy: -30.617
flat angles C4'-P-C4' energy: -32.004
flat angles P-C4'-P energy: -22.115
tors. eta vs tors. theta energy: -49.719
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -537.252194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.252194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.529973 (E_RNA)
where:
Base-Base interactions energy: -380.060
where: short stacking energy: -146.417
Base-Backbone interact. energy: -0.014
local terms energy: -158.176443
where:
bonds (distance) C4'-P energy: -25.100
bonds (distance) P-C4' energy: -28.526
flat angles C4'-P-C4' energy: -35.601
flat angles P-C4'-P energy: -21.155
tors. eta vs tors. theta energy: -47.794
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -515.967150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.967150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.127357 (E_RNA)
where:
Base-Base interactions energy: -379.725
where: short stacking energy: -141.980
Base-Backbone interact. energy: 1.101
local terms energy: -137.503660
where:
bonds (distance) C4'-P energy: -17.073
bonds (distance) P-C4' energy: -22.113
flat angles C4'-P-C4' energy: -27.478
flat angles P-C4'-P energy: -24.301
tors. eta vs tors. theta energy: -46.538
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: 7
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -521.645858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.645858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.669247 (E_RNA)
where:
Base-Base interactions energy: -374.907
where: short stacking energy: -143.902
Base-Backbone interact. energy: -0.416
local terms energy: -147.174841
where:
bonds (distance) C4'-P energy: -28.777
bonds (distance) P-C4' energy: -24.596
flat angles C4'-P-C4' energy: -25.379
flat angles P-C4'-P energy: -23.194
tors. eta vs tors. theta energy: -45.229
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -502.237513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.237513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.770811 (E_RNA)
where:
Base-Base interactions energy: -360.830
where: short stacking energy: -136.971
Base-Backbone interact. energy: -0.002
local terms energy: -142.321787
where:
bonds (distance) C4'-P energy: -21.606
bonds (distance) P-C4' energy: -33.048
flat angles C4'-P-C4' energy: -25.987
flat angles P-C4'-P energy: -18.149
tors. eta vs tors. theta energy: -43.532
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -500.543531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.543531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.317074 (E_RNA)
where:
Base-Base interactions energy: -362.694
where: short stacking energy: -141.155
Base-Backbone interact. energy: -0.002
local terms energy: -138.620658
where:
bonds (distance) C4'-P energy: -22.232
bonds (distance) P-C4' energy: -25.548
flat angles C4'-P-C4' energy: -30.570
flat angles P-C4'-P energy: -16.990
tors. eta vs tors. theta energy: -43.280
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: 4
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -466.778080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.778080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.473144 (E_RNA)
where:
Base-Base interactions energy: -344.920
where: short stacking energy: -127.054
Base-Backbone interact. energy: -0.008
local terms energy: -122.545365
where:
bonds (distance) C4'-P energy: -19.916
bonds (distance) P-C4' energy: -22.380
flat angles C4'-P-C4' energy: -23.515
flat angles P-C4'-P energy: -18.752
tors. eta vs tors. theta energy: -37.982
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: 9
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -419.809045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.809045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.355219 (E_RNA)
where:
Base-Base interactions energy: -302.947
where: short stacking energy: -118.803
Base-Backbone interact. energy: -0.341
local terms energy: -119.068023
where:
bonds (distance) C4'-P energy: -17.095
bonds (distance) P-C4' energy: -29.220
flat angles C4'-P-C4' energy: -20.534
flat angles P-C4'-P energy: -16.256
tors. eta vs tors. theta energy: -35.963
Dist. restrs. and SS energy: 2.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -566.435902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.435902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.667651 (E_RNA)
where:
Base-Base interactions energy: -395.345
where: short stacking energy: -157.123
Base-Backbone interact. energy: -0.000
local terms energy: -171.378005
where:
bonds (distance) C4'-P energy: -27.231
bonds (distance) P-C4' energy: -29.389
flat angles C4'-P-C4' energy: -35.603
flat angles P-C4'-P energy: -27.436
tors. eta vs tors. theta energy: -51.718
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -549.429476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.429476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.826492 (E_RNA)
where:
Base-Base interactions energy: -385.940
where: short stacking energy: -148.809
Base-Backbone interact. energy: -0.000
local terms energy: -163.924855
where:
bonds (distance) C4'-P energy: -30.531
bonds (distance) P-C4' energy: -24.994
flat angles C4'-P-C4' energy: -33.476
flat angles P-C4'-P energy: -26.493
tors. eta vs tors. theta energy: -48.430
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -540.931290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.931290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.206567 (E_RNA)
where:
Base-Base interactions energy: -383.552
where: short stacking energy: -148.471
Base-Backbone interact. energy: -0.085
local terms energy: -157.569599
where:
bonds (distance) C4'-P energy: -28.251
bonds (distance) P-C4' energy: -25.041
flat angles C4'-P-C4' energy: -28.529
flat angles P-C4'-P energy: -24.447
tors. eta vs tors. theta energy: -51.302
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: 4, replica: 8
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -531.211122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.211122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.363052 (E_RNA)
where:
Base-Base interactions energy: -377.632
where: short stacking energy: -146.494
Base-Backbone interact. energy: -0.080
local terms energy: -153.650290
where:
bonds (distance) C4'-P energy: -21.483
bonds (distance) P-C4' energy: -29.038
flat angles C4'-P-C4' energy: -33.265
flat angles P-C4'-P energy: -22.425
tors. eta vs tors. theta energy: -47.439
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: 5, replica: 6
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -516.305877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.305877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.032365 (E_RNA)
where:
Base-Base interactions energy: -366.772
where: short stacking energy: -144.997
Base-Backbone interact. energy: -0.001
local terms energy: -150.887191
where:
bonds (distance) C4'-P energy: -23.573
bonds (distance) P-C4' energy: -30.597
flat angles C4'-P-C4' energy: -28.317
flat angles P-C4'-P energy: -23.497
tors. eta vs tors. theta energy: -44.903
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -524.519937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.519937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.204779 (E_RNA)
where:
Base-Base interactions energy: -373.968
where: short stacking energy: -136.477
Base-Backbone interact. energy: -0.090
local terms energy: -151.146734
where:
bonds (distance) C4'-P energy: -22.095
bonds (distance) P-C4' energy: -29.576
flat angles C4'-P-C4' energy: -28.988
flat angles P-C4'-P energy: -23.350
tors. eta vs tors. theta energy: -47.139
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -503.865046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.865046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.229922 (E_RNA)
where:
Base-Base interactions energy: -355.707
where: short stacking energy: -132.877
Base-Backbone interact. energy: -0.569
local terms energy: -147.954052
where:
bonds (distance) C4'-P energy: -24.726
bonds (distance) P-C4' energy: -20.785
flat angles C4'-P-C4' energy: -31.011
flat angles P-C4'-P energy: -24.813
tors. eta vs tors. theta energy: -46.618
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: 3
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -500.132963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.132963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.450352 (E_RNA)
where:
Base-Base interactions energy: -364.838
where: short stacking energy: -136.327
Base-Backbone interact. energy: -0.050
local terms energy: -135.758617
where:
bonds (distance) C4'-P energy: -23.834
bonds (distance) P-C4' energy: -26.835
flat angles C4'-P-C4' energy: -29.514
flat angles P-C4'-P energy: -13.593
tors. eta vs tors. theta energy: -41.984
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -484.552447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.552447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.127795 (E_RNA)
where:
Base-Base interactions energy: -348.555
where: short stacking energy: -132.395
Base-Backbone interact. energy: -0.115
local terms energy: -136.457812
where:
bonds (distance) C4'-P energy: -22.036
bonds (distance) P-C4' energy: -18.570
flat angles C4'-P-C4' energy: -29.779
flat angles P-C4'-P energy: -23.864
tors. eta vs tors. theta energy: -42.209
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: 10, replica: 9
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -385.709902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.709902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.303509 (E_RNA)
where:
Base-Base interactions energy: -298.136
where: short stacking energy: -96.656
Base-Backbone interact. energy: 4.282
local terms energy: -93.449590
where:
bonds (distance) C4'-P energy: -7.785
bonds (distance) P-C4' energy: -20.561
flat angles C4'-P-C4' energy: -19.148
flat angles P-C4'-P energy: -18.557
tors. eta vs tors. theta energy: -27.398
Dist. restrs. and SS energy: 1.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -549.631682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.631682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.780681 (E_RNA)
where:
Base-Base interactions energy: -387.948
where: short stacking energy: -153.209
Base-Backbone interact. energy: -0.109
local terms energy: -161.724187
where:
bonds (distance) C4'-P energy: -29.041
bonds (distance) P-C4' energy: -30.611
flat angles C4'-P-C4' energy: -31.713
flat angles P-C4'-P energy: -22.519
tors. eta vs tors. theta energy: -47.840
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -557.280879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.280879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.386335 (E_RNA)
where:
Base-Base interactions energy: -394.339
where: short stacking energy: -152.007
Base-Backbone interact. energy: -0.007
local terms energy: -164.346036
where:
bonds (distance) C4'-P energy: -31.569
bonds (distance) P-C4' energy: -27.122
flat angles C4'-P-C4' energy: -33.816
flat angles P-C4'-P energy: -23.779
tors. eta vs tors. theta energy: -48.060
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -534.194953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.194953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.414349 (E_RNA)
where:
Base-Base interactions energy: -372.992
where: short stacking energy: -142.745
Base-Backbone interact. energy: -0.001
local terms energy: -161.420786
where:
bonds (distance) C4'-P energy: -26.239
bonds (distance) P-C4' energy: -29.504
flat angles C4'-P-C4' energy: -30.138
flat angles P-C4'-P energy: -27.804
tors. eta vs tors. theta energy: -47.735
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -523.954591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.954591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.033986 (E_RNA)
where:
Base-Base interactions energy: -370.546
where: short stacking energy: -148.451
Base-Backbone interact. energy: -0.283
local terms energy: -154.952750
where:
bonds (distance) C4'-P energy: -26.122
bonds (distance) P-C4' energy: -30.380
flat angles C4'-P-C4' energy: -30.819
flat angles P-C4'-P energy: -19.955
tors. eta vs tors. theta energy: -47.677
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -523.655065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.655065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.822865 (E_RNA)
where:
Base-Base interactions energy: -372.772
where: short stacking energy: -148.355
Base-Backbone interact. energy: -0.009
local terms energy: -151.042339
where:
bonds (distance) C4'-P energy: -25.502
bonds (distance) P-C4' energy: -25.472
flat angles C4'-P-C4' energy: -32.506
flat angles P-C4'-P energy: -22.976
tors. eta vs tors. theta energy: -44.587
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -518.835326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.835326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.124456 (E_RNA)
where:
Base-Base interactions energy: -368.693
where: short stacking energy: -141.485
Base-Backbone interact. energy: -0.009
local terms energy: -150.422878
where:
bonds (distance) C4'-P energy: -23.241
bonds (distance) P-C4' energy: -23.571
flat angles C4'-P-C4' energy: -32.898
flat angles P-C4'-P energy: -23.419
tors. eta vs tors. theta energy: -47.294
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: 1
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -517.993291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.993291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.083467 (E_RNA)
where:
Base-Base interactions energy: -369.004
where: short stacking energy: -142.079
Base-Backbone interact. energy: -0.017
local terms energy: -149.062354
where:
bonds (distance) C4'-P energy: -24.461
bonds (distance) P-C4' energy: -32.618
flat angles C4'-P-C4' energy: -26.171
flat angles P-C4'-P energy: -19.723
tors. eta vs tors. theta energy: -46.090
Dist. restrs. and SS energy: 0.090 (S_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: 310
Temperature: 1.250000
Total energy: -495.218949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.218949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.695884 (E_RNA)
where:
Base-Base interactions energy: -360.087
where: short stacking energy: -139.455
Base-Backbone interact. energy: -0.004
local terms energy: -135.712271
where:
bonds (distance) C4'-P energy: -26.598
bonds (distance) P-C4' energy: -20.867
flat angles C4'-P-C4' energy: -29.098
flat angles P-C4'-P energy: -17.831
tors. eta vs tors. theta energy: -41.318
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -489.339381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.339381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.851289 (E_RNA)
where:
Base-Base interactions energy: -360.952
where: short stacking energy: -140.223
Base-Backbone interact. energy: -0.280
local terms energy: -128.618933
where:
bonds (distance) C4'-P energy: -13.283
bonds (distance) P-C4' energy: -19.905
flat angles C4'-P-C4' energy: -33.450
flat angles P-C4'-P energy: -16.215
tors. eta vs tors. theta energy: -45.765
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: 10, replica: 9
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -381.110737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.110737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.275931 (E_RNA)
where:
Base-Base interactions energy: -275.196
where: short stacking energy: -93.602
Base-Backbone interact. energy: -0.428
local terms energy: -106.651358
where:
bonds (distance) C4'-P energy: -17.751
bonds (distance) P-C4' energy: -28.797
flat angles C4'-P-C4' energy: -24.391
flat angles P-C4'-P energy: -9.254
tors. eta vs tors. theta energy: -26.458
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: 1, replica: 2
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -567.253129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.253129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.374597 (E_RNA)
where:
Base-Base interactions energy: -406.719
where: short stacking energy: -159.450
Base-Backbone interact. energy: -0.002
local terms energy: -160.654082
where:
bonds (distance) C4'-P energy: -24.850
bonds (distance) P-C4' energy: -22.959
flat angles C4'-P-C4' energy: -32.864
flat angles P-C4'-P energy: -27.578
tors. eta vs tors. theta energy: -52.404
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: 2, replica: 8
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -551.575752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.575752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.663215 (E_RNA)
where:
Base-Base interactions energy: -392.701
where: short stacking energy: -149.627
Base-Backbone interact. energy: -0.012
local terms energy: -158.950322
where:
bonds (distance) C4'-P energy: -25.675
bonds (distance) P-C4' energy: -28.365
flat angles C4'-P-C4' energy: -33.777
flat angles P-C4'-P energy: -24.183
tors. eta vs tors. theta energy: -46.950
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: 3, replica: 5
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -552.001878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.001878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.224901 (E_RNA)
where:
Base-Base interactions energy: -393.499
where: short stacking energy: -151.510
Base-Backbone interact. energy: -0.000
local terms energy: -158.725767
where:
bonds (distance) C4'-P energy: -25.592
bonds (distance) P-C4' energy: -28.085
flat angles C4'-P-C4' energy: -31.174
flat angles P-C4'-P energy: -26.692
tors. eta vs tors. theta energy: -47.182
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: 4, replica: 7
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -531.566130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.566130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.663273 (E_RNA)
where:
Base-Base interactions energy: -384.743
where: short stacking energy: -148.607
Base-Backbone interact. energy: -0.030
local terms energy: -146.890338
where:
bonds (distance) C4'-P energy: -30.005
bonds (distance) P-C4' energy: -19.215
flat angles C4'-P-C4' energy: -34.977
flat angles P-C4'-P energy: -15.549
tors. eta vs tors. theta energy: -47.144
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -524.202436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.202436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.735130 (E_RNA)
where:
Base-Base interactions energy: -376.190
where: short stacking energy: -138.243
Base-Backbone interact. energy: 0.732
local terms energy: -149.276928
where:
bonds (distance) C4'-P energy: -29.080
bonds (distance) P-C4' energy: -24.636
flat angles C4'-P-C4' energy: -31.370
flat angles P-C4'-P energy: -19.711
tors. eta vs tors. theta energy: -44.481
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -515.631965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.631965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.067759 (E_RNA)
where:
Base-Base interactions energy: -365.894
where: short stacking energy: -142.643
Base-Backbone interact. energy: -0.049
local terms energy: -150.153359
where:
bonds (distance) C4'-P energy: -25.907
bonds (distance) P-C4' energy: -30.652
flat angles C4'-P-C4' energy: -28.927
flat angles P-C4'-P energy: -17.873
tors. eta vs tors. theta energy: -46.794
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -509.119289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.119289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.512071 (E_RNA)
where:
Base-Base interactions energy: -361.661
where: short stacking energy: -140.240
Base-Backbone interact. energy: -0.006
local terms energy: -147.845344
where:
bonds (distance) C4'-P energy: -22.150
bonds (distance) P-C4' energy: -28.524
flat angles C4'-P-C4' energy: -32.214
flat angles P-C4'-P energy: -20.897
tors. eta vs tors. theta energy: -44.060
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: 311
Temperature: 1.250000
Total energy: -500.789782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.789782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.399938 (E_RNA)
where:
Base-Base interactions energy: -348.580
where: short stacking energy: -132.369
Base-Backbone interact. energy: -0.078
local terms energy: -153.159873
where:
bonds (distance) C4'-P energy: -28.102
bonds (distance) P-C4' energy: -32.869
flat angles C4'-P-C4' energy: -28.852
flat angles P-C4'-P energy: -18.472
tors. eta vs tors. theta energy: -44.866
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -486.009817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.009817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.247895 (E_RNA)
where:
Base-Base interactions energy: -343.835
where: short stacking energy: -123.732
Base-Backbone interact. energy: -0.121
local terms energy: -142.291270
where:
bonds (distance) C4'-P energy: -29.371
bonds (distance) P-C4' energy: -29.321
flat angles C4'-P-C4' energy: -23.577
flat angles P-C4'-P energy: -18.104
tors. eta vs tors. theta energy: -41.918
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: 10, replica: 9
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -412.735799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.735799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.133793 (E_RNA)
where:
Base-Base interactions energy: -293.370
where: short stacking energy: -100.183
Base-Backbone interact. energy: 2.651
local terms energy: -123.414413
where:
bonds (distance) C4'-P energy: -24.393
bonds (distance) P-C4' energy: -25.845
flat angles C4'-P-C4' energy: -21.774
flat angles P-C4'-P energy: -18.389
tors. eta vs tors. theta energy: -33.013
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: 8
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -551.330606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.330606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.690929 (E_RNA)
where:
Base-Base interactions energy: -397.971
where: short stacking energy: -158.023
Base-Backbone interact. energy: 1.369
local terms energy: -155.088640
where:
bonds (distance) C4'-P energy: -24.425
bonds (distance) P-C4' energy: -23.941
flat angles C4'-P-C4' energy: -32.996
flat angles P-C4'-P energy: -25.442
tors. eta vs tors. theta energy: -48.285
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -550.226434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.226434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.315207 (E_RNA)
where:
Base-Base interactions energy: -386.290
where: short stacking energy: -147.697
Base-Backbone interact. energy: -0.058
local terms energy: -164.036948
where:
bonds (distance) C4'-P energy: -31.459
bonds (distance) P-C4' energy: -28.069
flat angles C4'-P-C4' energy: -32.679
flat angles P-C4'-P energy: -23.560
tors. eta vs tors. theta energy: -48.271
Dist. restrs. and SS energy: 0.089 (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: 7
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -545.898053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.898053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.414904 (E_RNA)
where:
Base-Base interactions energy: -380.637
where: short stacking energy: -149.355
Base-Backbone interact. energy: -0.019
local terms energy: -165.758875
where:
bonds (distance) C4'-P energy: -29.563
bonds (distance) P-C4' energy: -30.365
flat angles C4'-P-C4' energy: -32.428
flat angles P-C4'-P energy: -25.141
tors. eta vs tors. theta energy: -48.261
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -522.928066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.928066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.173753 (E_RNA)
where:
Base-Base interactions energy: -372.726
where: short stacking energy: -140.471
Base-Backbone interact. energy: -0.050
local terms energy: -150.397962
where:
bonds (distance) C4'-P energy: -28.217
bonds (distance) P-C4' energy: -25.456
flat angles C4'-P-C4' energy: -29.257
flat angles P-C4'-P energy: -22.322
tors. eta vs tors. theta energy: -45.147
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -524.836735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.836735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.100577 (E_RNA)
where:
Base-Base interactions energy: -378.906
where: short stacking energy: -148.383
Base-Backbone interact. energy: -0.006
local terms energy: -147.996577
where:
bonds (distance) C4'-P energy: -25.779
bonds (distance) P-C4' energy: -28.041
flat angles C4'-P-C4' energy: -27.728
flat angles P-C4'-P energy: -19.056
tors. eta vs tors. theta energy: -47.392
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -512.171905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.171905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.294179 (E_RNA)
where:
Base-Base interactions energy: -370.055
where: short stacking energy: -138.116
Base-Backbone interact. energy: -0.084
local terms energy: -142.154814
where:
bonds (distance) C4'-P energy: -19.561
bonds (distance) P-C4' energy: -23.191
flat angles C4'-P-C4' energy: -33.655
flat angles P-C4'-P energy: -21.998
tors. eta vs tors. theta energy: -43.749
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: 7, replica: 1
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -515.132812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.132812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.332006 (E_RNA)
where:
Base-Base interactions energy: -371.699
where: short stacking energy: -142.617
Base-Backbone interact. energy: -0.015
local terms energy: -143.617255
where:
bonds (distance) C4'-P energy: -15.694
bonds (distance) P-C4' energy: -27.661
flat angles C4'-P-C4' energy: -35.510
flat angles P-C4'-P energy: -18.898
tors. eta vs tors. theta energy: -45.854
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -492.682788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.682788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.063890 (E_RNA)
where:
Base-Base interactions energy: -347.586
where: short stacking energy: -131.390
Base-Backbone interact. energy: 0.092
local terms energy: -145.569098
where:
bonds (distance) C4'-P energy: -25.775
bonds (distance) P-C4' energy: -26.702
flat angles C4'-P-C4' energy: -28.898
flat angles P-C4'-P energy: -20.590
tors. eta vs tors. theta energy: -43.605
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: 9, replica: 9
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -445.132092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.132092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.592769 (E_RNA)
where:
Base-Base interactions energy: -331.077
where: short stacking energy: -118.764
Base-Backbone interact. energy: 3.133
local terms energy: -117.648869
where:
bonds (distance) C4'-P energy: -23.527
bonds (distance) P-C4' energy: -23.305
flat angles C4'-P-C4' energy: -24.247
flat angles P-C4'-P energy: -16.404
tors. eta vs tors. theta energy: -30.166
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: 10, replica: 4
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -482.700084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.700084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.401832 (E_RNA)
where:
Base-Base interactions energy: -342.282
where: short stacking energy: -128.265
Base-Backbone interact. energy: -0.074
local terms energy: -141.045073
where:
bonds (distance) C4'-P energy: -16.685
bonds (distance) P-C4' energy: -25.975
flat angles C4'-P-C4' energy: -35.909
flat angles P-C4'-P energy: -20.435
tors. eta vs tors. theta energy: -42.042
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: 8
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -558.701584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.701584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.808590 (E_RNA)
where:
Base-Base interactions energy: -401.128
where: short stacking energy: -155.406
Base-Backbone interact. energy: -0.324
local terms energy: -157.356982
where:
bonds (distance) C4'-P energy: -23.825
bonds (distance) P-C4' energy: -28.087
flat angles C4'-P-C4' energy: -30.554
flat angles P-C4'-P energy: -24.881
tors. eta vs tors. theta energy: -50.011
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: 7
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -540.609834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.609834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.084030 (E_RNA)
where:
Base-Base interactions energy: -387.586
where: short stacking energy: -151.100
Base-Backbone interact. energy: 2.335
local terms energy: -155.833787
where:
bonds (distance) C4'-P energy: -26.085
bonds (distance) P-C4' energy: -30.850
flat angles C4'-P-C4' energy: -29.056
flat angles P-C4'-P energy: -20.671
tors. eta vs tors. theta energy: -49.171
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -538.878162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.878162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.001891 (E_RNA)
where:
Base-Base interactions energy: -386.728
where: short stacking energy: -146.643
Base-Backbone interact. energy: -0.002
local terms energy: -152.271770
where:
bonds (distance) C4'-P energy: -26.137
bonds (distance) P-C4' energy: -26.582
flat angles C4'-P-C4' energy: -28.827
flat angles P-C4'-P energy: -23.695
tors. eta vs tors. theta energy: -47.031
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: 313
Temperature: 1.050000
Total energy: -534.419894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.419894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.605659 (E_RNA)
where:
Base-Base interactions energy: -386.608
where: short stacking energy: -145.133
Base-Backbone interact. energy: -0.001
local terms energy: -147.996940
where:
bonds (distance) C4'-P energy: -20.391
bonds (distance) P-C4' energy: -25.742
flat angles C4'-P-C4' energy: -30.269
flat angles P-C4'-P energy: -23.949
tors. eta vs tors. theta energy: -47.645
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -526.943149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.943149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.225353 (E_RNA)
where:
Base-Base interactions energy: -379.512
where: short stacking energy: -145.712
Base-Backbone interact. energy: -0.003
local terms energy: -147.709737
where:
bonds (distance) C4'-P energy: -23.067
bonds (distance) P-C4' energy: -22.688
flat angles C4'-P-C4' energy: -29.610
flat angles P-C4'-P energy: -24.798
tors. eta vs tors. theta energy: -47.546
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: 6, replica: 1
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -519.065331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.065331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.551821 (E_RNA)
where:
Base-Base interactions energy: -373.620
where: short stacking energy: -147.845
Base-Backbone interact. energy: -0.002
local terms energy: -145.929799
where:
bonds (distance) C4'-P energy: -29.050
bonds (distance) P-C4' energy: -27.305
flat angles C4'-P-C4' energy: -29.228
flat angles P-C4'-P energy: -15.369
tors. eta vs tors. theta energy: -44.978
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: 10
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -497.335091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.335091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.709648 (E_RNA)
where:
Base-Base interactions energy: -369.726
where: short stacking energy: -133.986
Base-Backbone interact. energy: -0.598
local terms energy: -127.386012
where:
bonds (distance) C4'-P energy: -25.136
bonds (distance) P-C4' energy: -17.989
flat angles C4'-P-C4' energy: -26.174
flat angles P-C4'-P energy: -14.472
tors. eta vs tors. theta energy: -43.614
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: 8, replica: 9
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -461.958733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.958733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.454858 (E_RNA)
where:
Base-Base interactions energy: -328.593
where: short stacking energy: -119.504
Base-Backbone interact. energy: -1.273
local terms energy: -132.589538
where:
bonds (distance) C4'-P energy: -26.134
bonds (distance) P-C4' energy: -29.260
flat angles C4'-P-C4' energy: -23.837
flat angles P-C4'-P energy: -16.469
tors. eta vs tors. theta energy: -36.891
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: 9, replica: 3
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -501.558095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.558095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.842345 (E_RNA)
where:
Base-Base interactions energy: -358.062
where: short stacking energy: -133.770
Base-Backbone interact. energy: -0.577
local terms energy: -143.203006
where:
bonds (distance) C4'-P energy: -23.956
bonds (distance) P-C4' energy: -24.272
flat angles C4'-P-C4' energy: -26.009
flat angles P-C4'-P energy: -22.772
tors. eta vs tors. theta energy: -46.194
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: 10, replica: 4
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -477.875269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.875269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.856999 (E_RNA)
where:
Base-Base interactions energy: -345.537
where: short stacking energy: -128.158
Base-Backbone interact. energy: -0.048
local terms energy: -133.271538
where:
bonds (distance) C4'-P energy: -24.269
bonds (distance) P-C4' energy: -23.485
flat angles C4'-P-C4' energy: -31.410
flat angles P-C4'-P energy: -10.778
tors. eta vs tors. theta energy: -43.330
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: 8
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -558.534794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.534794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.824198 (E_RNA)
where:
Base-Base interactions energy: -397.831
where: short stacking energy: -155.643
Base-Backbone interact. energy: -0.001
local terms energy: -161.891713
where:
bonds (distance) C4'-P energy: -23.265
bonds (distance) P-C4' energy: -25.926
flat angles C4'-P-C4' energy: -35.905
flat angles P-C4'-P energy: -26.094
tors. eta vs tors. theta energy: -50.702
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -543.850536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.850536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.345549 (E_RNA)
where:
Base-Base interactions energy: -388.787
where: short stacking energy: -148.248
Base-Backbone interact. energy: -0.029
local terms energy: -155.528993
where:
bonds (distance) C4'-P energy: -23.765
bonds (distance) P-C4' energy: -30.272
flat angles C4'-P-C4' energy: -34.709
flat angles P-C4'-P energy: -19.570
tors. eta vs tors. theta energy: -47.211
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: 6
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -543.437761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.437761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.639229 (E_RNA)
where:
Base-Base interactions energy: -388.650
where: short stacking energy: -152.047
Base-Backbone interact. energy: -0.818
local terms energy: -154.199158
where:
bonds (distance) C4'-P energy: -32.187
bonds (distance) P-C4' energy: -26.502
flat angles C4'-P-C4' energy: -32.544
flat angles P-C4'-P energy: -17.785
tors. eta vs tors. theta energy: -45.182
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -541.317504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.317504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.498677 (E_RNA)
where:
Base-Base interactions energy: -385.769
where: short stacking energy: -146.257
Base-Backbone interact. energy: -0.001
local terms energy: -155.729310
where:
bonds (distance) C4'-P energy: -27.209
bonds (distance) P-C4' energy: -25.496
flat angles C4'-P-C4' energy: -31.408
flat angles P-C4'-P energy: -22.409
tors. eta vs tors. theta energy: -49.207
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: 5, replica: 5
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -524.620823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.620823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.690401 (E_RNA)
where:
Base-Base interactions energy: -371.971
where: short stacking energy: -145.310
Base-Backbone interact. energy: -0.575
local terms energy: -152.202302
where:
bonds (distance) C4'-P energy: -25.084
bonds (distance) P-C4' energy: -28.519
flat angles C4'-P-C4' energy: -29.873
flat angles P-C4'-P energy: -23.302
tors. eta vs tors. theta energy: -45.424
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -519.324166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.324166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.462283 (E_RNA)
where:
Base-Base interactions energy: -374.627
where: short stacking energy: -140.770
Base-Backbone interact. energy: -0.010
local terms energy: -144.825565
where:
bonds (distance) C4'-P energy: -27.257
bonds (distance) P-C4' energy: -27.244
flat angles C4'-P-C4' energy: -25.560
flat angles P-C4'-P energy: -20.234
tors. eta vs tors. theta energy: -44.530
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: 7, replica: 9
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -442.679647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.679647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.540125 (E_RNA)
where:
Base-Base interactions energy: -323.316
where: short stacking energy: -117.808
Base-Backbone interact. energy: -1.284
local terms energy: -119.940438
where:
bonds (distance) C4'-P energy: -22.666
bonds (distance) P-C4' energy: -20.974
flat angles C4'-P-C4' energy: -26.653
flat angles P-C4'-P energy: -16.209
tors. eta vs tors. theta energy: -33.438
Dist. restrs. and SS energy: 1.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -501.049863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.049863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.443623 (E_RNA)
where:
Base-Base interactions energy: -349.283
where: short stacking energy: -130.796
Base-Backbone interact. energy: -0.015
local terms energy: -152.145653
where:
bonds (distance) C4'-P energy: -27.430
bonds (distance) P-C4' energy: -33.543
flat angles C4'-P-C4' energy: -25.920
flat angles P-C4'-P energy: -24.597
tors. eta vs tors. theta energy: -40.655
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: 9, replica: 4
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -492.984786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.984786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.340636 (E_RNA)
where:
Base-Base interactions energy: -352.185
where: short stacking energy: -130.553
Base-Backbone interact. energy: -0.003
local terms energy: -141.151978
where:
bonds (distance) C4'-P energy: -24.561
bonds (distance) P-C4' energy: -28.529
flat angles C4'-P-C4' energy: -25.034
flat angles P-C4'-P energy: -18.207
tors. eta vs tors. theta energy: -44.821
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: 10, replica: 3
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -478.841345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.841345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.405747 (E_RNA)
where:
Base-Base interactions energy: -349.136
where: short stacking energy: -126.657
Base-Backbone interact. energy: -0.274
local terms energy: -131.478795
where:
bonds (distance) C4'-P energy: -18.595
bonds (distance) P-C4' energy: -27.907
flat angles C4'-P-C4' energy: -25.856
flat angles P-C4'-P energy: -20.143
tors. eta vs tors. theta energy: -38.977
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -555.622736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.622736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.689354 (E_RNA)
where:
Base-Base interactions energy: -395.554
where: short stacking energy: -155.230
Base-Backbone interact. energy: -0.002
local terms energy: -161.918551
where:
bonds (distance) C4'-P energy: -29.593
bonds (distance) P-C4' energy: -25.161
flat angles C4'-P-C4' energy: -34.149
flat angles P-C4'-P energy: -24.106
tors. eta vs tors. theta energy: -48.909
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -548.013594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.013594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.728926 (E_RNA)
where:
Base-Base interactions energy: -389.510
where: short stacking energy: -151.474
Base-Backbone interact. energy: -0.004
local terms energy: -159.215396
where:
bonds (distance) C4'-P energy: -27.700
bonds (distance) P-C4' energy: -29.528
flat angles C4'-P-C4' energy: -33.916
flat angles P-C4'-P energy: -21.225
tors. eta vs tors. theta energy: -46.846
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: 3, replica: 7
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -534.763283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.763283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.207398 (E_RNA)
where:
Base-Base interactions energy: -380.675
where: short stacking energy: -148.662
Base-Backbone interact. energy: -0.421
local terms energy: -154.111452
where:
bonds (distance) C4'-P energy: -20.724
bonds (distance) P-C4' energy: -30.220
flat angles C4'-P-C4' energy: -32.922
flat angles P-C4'-P energy: -23.698
tors. eta vs tors. theta energy: -46.548
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: 315
Temperature: 1.050000
Total energy: -536.844999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.844999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.166763 (E_RNA)
where:
Base-Base interactions energy: -385.811
where: short stacking energy: -153.069
Base-Backbone interact. energy: -0.004
local terms energy: -152.016952
where:
bonds (distance) C4'-P energy: -28.102
bonds (distance) P-C4' energy: -21.048
flat angles C4'-P-C4' energy: -34.214
flat angles P-C4'-P energy: -20.500
tors. eta vs tors. theta energy: -48.154
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -530.509762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.509762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.800547 (E_RNA)
where:
Base-Base interactions energy: -370.240
where: short stacking energy: -145.078
Base-Backbone interact. energy: -0.001
local terms energy: -160.558952
where:
bonds (distance) C4'-P energy: -29.564
bonds (distance) P-C4' energy: -21.847
flat angles C4'-P-C4' energy: -36.567
flat angles P-C4'-P energy: -24.120
tors. eta vs tors. theta energy: -48.461
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: 1
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -526.349227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.349227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.657278 (E_RNA)
where:
Base-Base interactions energy: -377.699
where: short stacking energy: -147.471
Base-Backbone interact. energy: -0.001
local terms energy: -148.957592
where:
bonds (distance) C4'-P energy: -24.184
bonds (distance) P-C4' energy: -25.383
flat angles C4'-P-C4' energy: -28.795
flat angles P-C4'-P energy: -21.985
tors. eta vs tors. theta energy: -48.611
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: 9
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -454.759669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.759669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.312136 (E_RNA)
where:
Base-Base interactions energy: -334.627
where: short stacking energy: -124.671
Base-Backbone interact. energy: -0.638
local terms energy: -120.785670
where:
bonds (distance) C4'-P energy: -23.449
bonds (distance) P-C4' energy: -23.228
flat angles C4'-P-C4' energy: -26.284
flat angles P-C4'-P energy: -15.399
tors. eta vs tors. theta energy: -32.425
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -493.858479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.858479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.717772 (E_RNA)
where:
Base-Base interactions energy: -348.422
where: short stacking energy: -134.050
Base-Backbone interact. energy: -0.080
local terms energy: -146.215733
where:
bonds (distance) C4'-P energy: -24.430
bonds (distance) P-C4' energy: -29.439
flat angles C4'-P-C4' energy: -27.507
flat angles P-C4'-P energy: -19.216
tors. eta vs tors. theta energy: -45.624
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: 9, replica: 10
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -491.554273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.554273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.986400 (E_RNA)
where:
Base-Base interactions energy: -356.569
where: short stacking energy: -134.257
Base-Backbone interact. energy: 1.041
local terms energy: -136.458693
where:
bonds (distance) C4'-P energy: -21.330
bonds (distance) P-C4' energy: -23.232
flat angles C4'-P-C4' energy: -25.841
flat angles P-C4'-P energy: -22.028
tors. eta vs tors. theta energy: -44.028
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: 3
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -489.295098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.295098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.621759 (E_RNA)
where:
Base-Base interactions energy: -350.717
where: short stacking energy: -126.091
Base-Backbone interact. energy: -0.588
local terms energy: -138.316650
where:
bonds (distance) C4'-P energy: -26.082
bonds (distance) P-C4' energy: -25.556
flat angles C4'-P-C4' energy: -26.429
flat angles P-C4'-P energy: -20.200
tors. eta vs tors. theta energy: -40.049
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: 1, replica: 8
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -558.773721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.773721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.257434 (E_RNA)
where:
Base-Base interactions energy: -397.136
where: short stacking energy: -163.216
Base-Backbone interact. energy: -0.014
local terms energy: -163.904705
where:
bonds (distance) C4'-P energy: -24.058
bonds (distance) P-C4' energy: -29.823
flat angles C4'-P-C4' energy: -31.750
flat angles P-C4'-P energy: -27.653
tors. eta vs tors. theta energy: -50.621
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -543.233201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.233201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.391034 (E_RNA)
where:
Base-Base interactions energy: -386.807
where: short stacking energy: -149.553
Base-Backbone interact. energy: -0.003
local terms energy: -156.581727
where:
bonds (distance) C4'-P energy: -25.295
bonds (distance) P-C4' energy: -23.411
flat angles C4'-P-C4' energy: -29.954
flat angles P-C4'-P energy: -27.997
tors. eta vs tors. theta energy: -49.926
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: 3, replica: 2
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -543.182030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.182030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.506530 (E_RNA)
where:
Base-Base interactions energy: -385.370
where: short stacking energy: -148.751
Base-Backbone interact. energy: -0.008
local terms energy: -158.264787
where:
bonds (distance) C4'-P energy: -26.966
bonds (distance) P-C4' energy: -27.936
flat angles C4'-P-C4' energy: -29.993
flat angles P-C4'-P energy: -25.044
tors. eta vs tors. theta energy: -48.325
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -532.108656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.108656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.251045 (E_RNA)
where:
Base-Base interactions energy: -374.935
where: short stacking energy: -140.140
Base-Backbone interact. energy: -0.003
local terms energy: -157.312744
where:
bonds (distance) C4'-P energy: -28.316
bonds (distance) P-C4' energy: -30.353
flat angles C4'-P-C4' energy: -29.640
flat angles P-C4'-P energy: -23.127
tors. eta vs tors. theta energy: -45.877
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: 5, replica: 5
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -528.746134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.746134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.937708 (E_RNA)
where:
Base-Base interactions energy: -385.967
where: short stacking energy: -149.857
Base-Backbone interact. energy: -0.297
local terms energy: -142.673258
where:
bonds (distance) C4'-P energy: -19.337
bonds (distance) P-C4' energy: -30.680
flat angles C4'-P-C4' energy: -31.313
flat angles P-C4'-P energy: -14.577
tors. eta vs tors. theta energy: -46.765
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -516.997907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.997907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.351143 (E_RNA)
where:
Base-Base interactions energy: -365.155
where: short stacking energy: -143.049
Base-Backbone interact. energy: -0.011
local terms energy: -152.185270
where:
bonds (distance) C4'-P energy: -17.653
bonds (distance) P-C4' energy: -32.276
flat angles C4'-P-C4' energy: -32.030
flat angles P-C4'-P energy: -25.850
tors. eta vs tors. theta energy: -44.376
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -521.014029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.014029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.311317 (E_RNA)
where:
Base-Base interactions energy: -368.112
where: short stacking energy: -137.151
Base-Backbone interact. energy: -0.068
local terms energy: -153.131412
where:
bonds (distance) C4'-P energy: -27.587
bonds (distance) P-C4' energy: -27.369
flat angles C4'-P-C4' energy: -28.445
flat angles P-C4'-P energy: -23.863
tors. eta vs tors. theta energy: -45.868
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: 9
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -435.174852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.174852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.791549 (E_RNA)
where:
Base-Base interactions energy: -324.411
where: short stacking energy: -111.539
Base-Backbone interact. energy: -0.152
local terms energy: -111.529487
where:
bonds (distance) C4'-P energy: -22.902
bonds (distance) P-C4' energy: -14.618
flat angles C4'-P-C4' energy: -26.142
flat angles P-C4'-P energy: -18.874
tors. eta vs tors. theta energy: -28.994
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -493.275082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.275082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.339562 (E_RNA)
where:
Base-Base interactions energy: -363.355
where: short stacking energy: -137.091
Base-Backbone interact. energy: -0.087
local terms energy: -129.897698
where:
bonds (distance) C4'-P energy: -19.248
bonds (distance) P-C4' energy: -22.309
flat angles C4'-P-C4' energy: -29.163
flat angles P-C4'-P energy: -17.698
tors. eta vs tors. theta energy: -41.480
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -480.949424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.949424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.022523 (E_RNA)
where:
Base-Base interactions energy: -352.560
where: short stacking energy: -132.715
Base-Backbone interact. energy: 0.995
local terms energy: -129.513440
where:
bonds (distance) C4'-P energy: -26.495
bonds (distance) P-C4' energy: -19.192
flat angles C4'-P-C4' energy: -22.575
flat angles P-C4'-P energy: -15.603
tors. eta vs tors. theta energy: -45.648
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -557.561012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.561012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.789853 (E_RNA)
where:
Base-Base interactions energy: -398.029
where: short stacking energy: -156.296
Base-Backbone interact. energy: -0.413
local terms energy: -159.347613
where:
bonds (distance) C4'-P energy: -24.722
bonds (distance) P-C4' energy: -31.918
flat angles C4'-P-C4' energy: -32.322
flat angles P-C4'-P energy: -22.102
tors. eta vs tors. theta energy: -48.284
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: 2
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -557.600391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.600391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.986379 (E_RNA)
where:
Base-Base interactions energy: -397.910
where: short stacking energy: -155.739
Base-Backbone interact. energy: -0.003
local terms energy: -161.208314
where:
bonds (distance) C4'-P energy: -24.771
bonds (distance) P-C4' energy: -29.121
flat angles C4'-P-C4' energy: -32.598
flat angles P-C4'-P energy: -25.417
tors. eta vs tors. theta energy: -49.301
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -533.693522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.693522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.430710 (E_RNA)
where:
Base-Base interactions energy: -378.418
where: short stacking energy: -143.725
Base-Backbone interact. energy: -0.172
local terms energy: -155.840090
where:
bonds (distance) C4'-P energy: -22.182
bonds (distance) P-C4' energy: -24.683
flat angles C4'-P-C4' energy: -35.181
flat angles P-C4'-P energy: -25.352
tors. eta vs tors. theta energy: -48.441
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: 7
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -531.161531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.161531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.522037 (E_RNA)
where:
Base-Base interactions energy: -370.882
where: short stacking energy: -144.667
Base-Backbone interact. energy: -0.293
local terms energy: -161.261874
where:
bonds (distance) C4'-P energy: -26.285
bonds (distance) P-C4' energy: -31.321
flat angles C4'-P-C4' energy: -34.933
flat angles P-C4'-P energy: -21.513
tors. eta vs tors. theta energy: -47.210
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -531.310187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.310187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.573965 (E_RNA)
where:
Base-Base interactions energy: -377.514
where: short stacking energy: -141.288
Base-Backbone interact. energy: -0.000
local terms energy: -154.059964
where:
bonds (distance) C4'-P energy: -20.249
bonds (distance) P-C4' energy: -32.373
flat angles C4'-P-C4' energy: -31.410
flat angles P-C4'-P energy: -22.614
tors. eta vs tors. theta energy: -47.414
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -499.131737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.131737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.431158 (E_RNA)
where:
Base-Base interactions energy: -364.976
where: short stacking energy: -134.976
Base-Backbone interact. energy: -0.024
local terms energy: -134.430630
where:
bonds (distance) C4'-P energy: -26.202
bonds (distance) P-C4' energy: -22.617
flat angles C4'-P-C4' energy: -23.099
flat angles P-C4'-P energy: -19.416
tors. eta vs tors. theta energy: -43.097
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -499.949270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.949270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.243565 (E_RNA)
where:
Base-Base interactions energy: -361.573
where: short stacking energy: -134.330
Base-Backbone interact. energy: 1.162
local terms energy: -139.832686
where:
bonds (distance) C4'-P energy: -27.563
bonds (distance) P-C4' energy: -25.912
flat angles C4'-P-C4' energy: -26.261
flat angles P-C4'-P energy: -19.057
tors. eta vs tors. theta energy: -41.040
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: 8, replica: 3
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -477.128070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.128070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.656627 (E_RNA)
where:
Base-Base interactions energy: -346.771
where: short stacking energy: -125.947
Base-Backbone interact. energy: -0.212
local terms energy: -130.674429
where:
bonds (distance) C4'-P energy: -29.516
bonds (distance) P-C4' energy: -19.058
flat angles C4'-P-C4' energy: -24.361
flat angles P-C4'-P energy: -21.063
tors. eta vs tors. theta energy: -36.677
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -423.320140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.320140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.948947 (E_RNA)
where:
Base-Base interactions energy: -302.897
where: short stacking energy: -105.005
Base-Backbone interact. energy: -0.830
local terms energy: -122.222041
where:
bonds (distance) C4'-P energy: -23.133
bonds (distance) P-C4' energy: -28.434
flat angles C4'-P-C4' energy: -25.924
flat angles P-C4'-P energy: -14.296
tors. eta vs tors. theta energy: -30.435
Dist. restrs. and SS energy: 2.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -485.244781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.244781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.695725 (E_RNA)
where:
Base-Base interactions energy: -361.934
where: short stacking energy: -139.335
Base-Backbone interact. energy: 1.333
local terms energy: -125.094958
where:
bonds (distance) C4'-P energy: -16.270
bonds (distance) P-C4' energy: -19.096
flat angles C4'-P-C4' energy: -24.588
flat angles P-C4'-P energy: -20.786
tors. eta vs tors. theta energy: -44.356
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: 2
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -569.064690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.064690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.106432 (E_RNA)
where:
Base-Base interactions energy: -401.820
where: short stacking energy: -158.444
Base-Backbone interact. energy: -0.053
local terms energy: -169.285396
where:
bonds (distance) C4'-P energy: -31.057
bonds (distance) P-C4' energy: -28.135
flat angles C4'-P-C4' energy: -34.025
flat angles P-C4'-P energy: -25.415
tors. eta vs tors. theta energy: -50.653
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.052 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -553.855913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.855913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.042664 (E_RNA)
where:
Base-Base interactions energy: -396.706
where: short stacking energy: -158.456
Base-Backbone interact. energy: -0.003
local terms energy: -157.334132
where:
bonds (distance) C4'-P energy: -28.436
bonds (distance) P-C4' energy: -27.445
flat angles C4'-P-C4' energy: -32.005
flat angles P-C4'-P energy: -21.033
tors. eta vs tors. theta energy: -48.415
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: 7
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -534.620975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.620975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.764965 (E_RNA)
where:
Base-Base interactions energy: -381.217
where: short stacking energy: -142.781
Base-Backbone interact. energy: -0.197
local terms energy: -153.456425
where:
bonds (distance) C4'-P energy: -26.046
bonds (distance) P-C4' energy: -27.419
flat angles C4'-P-C4' energy: -30.734
flat angles P-C4'-P energy: -26.100
tors. eta vs tors. theta energy: -43.158
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -522.997670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.997670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.548402 (E_RNA)
where:
Base-Base interactions energy: -373.994
where: short stacking energy: -144.204
Base-Backbone interact. energy: -0.217
local terms energy: -149.605668
where:
bonds (distance) C4'-P energy: -27.907
bonds (distance) P-C4' energy: -24.381
flat angles C4'-P-C4' energy: -32.837
flat angles P-C4'-P energy: -19.569
tors. eta vs tors. theta energy: -44.912
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -503.329700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.329700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.414456 (E_RNA)
where:
Base-Base interactions energy: -354.847
where: short stacking energy: -131.218
Base-Backbone interact. energy: -0.011
local terms energy: -148.556556
where:
bonds (distance) C4'-P energy: -23.658
bonds (distance) P-C4' energy: -29.818
flat angles C4'-P-C4' energy: -30.228
flat angles P-C4'-P energy: -22.031
tors. eta vs tors. theta energy: -42.822
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -525.630524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.630524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.974030 (E_RNA)
where:
Base-Base interactions energy: -377.112
where: short stacking energy: -141.105
Base-Backbone interact. energy: -0.016
local terms energy: -148.846089
where:
bonds (distance) C4'-P energy: -25.732
bonds (distance) P-C4' energy: -20.360
flat angles C4'-P-C4' energy: -30.889
flat angles P-C4'-P energy: -25.148
tors. eta vs tors. theta energy: -46.717
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: 7, replica: 1
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -499.464619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.464619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.655680 (E_RNA)
where:
Base-Base interactions energy: -358.166
where: short stacking energy: -130.249
Base-Backbone interact. energy: -0.467
local terms energy: -141.022591
where:
bonds (distance) C4'-P energy: -22.163
bonds (distance) P-C4' energy: -25.953
flat angles C4'-P-C4' energy: -26.642
flat angles P-C4'-P energy: -22.029
tors. eta vs tors. theta energy: -44.235
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: 8, replica: 3
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -493.339642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.339642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.553702 (E_RNA)
where:
Base-Base interactions energy: -358.082
where: short stacking energy: -134.268
Base-Backbone interact. energy: -0.699
local terms energy: -134.970449
where:
bonds (distance) C4'-P energy: -23.844
bonds (distance) P-C4' energy: -22.805
flat angles C4'-P-C4' energy: -25.542
flat angles P-C4'-P energy: -22.814
tors. eta vs tors. theta energy: -39.965
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -485.678425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.678425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.260213 (E_RNA)
where:
Base-Base interactions energy: -365.895
where: short stacking energy: -139.138
Base-Backbone interact. energy: 2.795
local terms energy: -123.516729
where:
bonds (distance) C4'-P energy: -20.850
bonds (distance) P-C4' energy: -22.040
flat angles C4'-P-C4' energy: -24.310
flat angles P-C4'-P energy: -12.870
tors. eta vs tors. theta energy: -43.446
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -422.612450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.612450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.781881 (E_RNA)
where:
Base-Base interactions energy: -295.558
where: short stacking energy: -103.282
Base-Backbone interact. energy: -0.663
local terms energy: -129.560830
where:
bonds (distance) C4'-P energy: -25.016
bonds (distance) P-C4' energy: -26.022
flat angles C4'-P-C4' energy: -25.936
flat angles P-C4'-P energy: -20.007
tors. eta vs tors. theta energy: -32.580
Dist. restrs. and SS energy: 3.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -556.253876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.253876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.350243 (E_RNA)
where:
Base-Base interactions energy: -392.762
where: short stacking energy: -153.800
Base-Backbone interact. energy: -0.006
local terms energy: -163.737618
where:
bonds (distance) C4'-P energy: -28.143
bonds (distance) P-C4' energy: -30.718
flat angles C4'-P-C4' energy: -29.995
flat angles P-C4'-P energy: -24.685
tors. eta vs tors. theta energy: -50.198
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -552.933056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.933056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.339724 (E_RNA)
where:
Base-Base interactions energy: -393.705
where: short stacking energy: -155.017
Base-Backbone interact. energy: -0.001
local terms energy: -159.633782
where:
bonds (distance) C4'-P energy: -31.463
bonds (distance) P-C4' energy: -25.261
flat angles C4'-P-C4' energy: -31.741
flat angles P-C4'-P energy: -23.077
tors. eta vs tors. theta energy: -48.092
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: 3, replica: 7
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -535.977902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.977902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.261975 (E_RNA)
where:
Base-Base interactions energy: -381.953
where: short stacking energy: -150.078
Base-Backbone interact. energy: -0.134
local terms energy: -154.838033
where:
bonds (distance) C4'-P energy: -27.805
bonds (distance) P-C4' energy: -29.594
flat angles C4'-P-C4' energy: -33.142
flat angles P-C4'-P energy: -22.151
tors. eta vs tors. theta energy: -42.145
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -525.604564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.604564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.840518 (E_RNA)
where:
Base-Base interactions energy: -372.785
where: short stacking energy: -146.336
Base-Backbone interact. energy: -0.037
local terms energy: -153.018404
where:
bonds (distance) C4'-P energy: -24.065
bonds (distance) P-C4' energy: -25.376
flat angles C4'-P-C4' energy: -32.695
flat angles P-C4'-P energy: -21.127
tors. eta vs tors. theta energy: -49.755
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: 4
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -509.379324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.379324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.762349 (E_RNA)
where:
Base-Base interactions energy: -377.356
where: short stacking energy: -139.115
Base-Backbone interact. energy: -0.359
local terms energy: -132.048215
where:
bonds (distance) C4'-P energy: -8.313
bonds (distance) P-C4' energy: -32.991
flat angles C4'-P-C4' energy: -27.823
flat angles P-C4'-P energy: -19.368
tors. eta vs tors. theta energy: -43.553
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: 5
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -523.827588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.827588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.375853 (E_RNA)
where:
Base-Base interactions energy: -365.309
where: short stacking energy: -141.916
Base-Backbone interact. energy: -0.008
local terms energy: -159.059053
where:
bonds (distance) C4'-P energy: -30.334
bonds (distance) P-C4' energy: -26.272
flat angles C4'-P-C4' energy: -28.686
flat angles P-C4'-P energy: -25.906
tors. eta vs tors. theta energy: -47.861
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: 7, replica: 1
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -507.544590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.544590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.797676 (E_RNA)
where:
Base-Base interactions energy: -365.062
where: short stacking energy: -136.580
Base-Backbone interact. energy: -0.299
local terms energy: -142.436604
where:
bonds (distance) C4'-P energy: -22.637
bonds (distance) P-C4' energy: -23.479
flat angles C4'-P-C4' energy: -32.762
flat angles P-C4'-P energy: -19.778
tors. eta vs tors. theta energy: -43.781
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: 8, replica: 10
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -497.715599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.715599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.900278 (E_RNA)
where:
Base-Base interactions energy: -360.429
where: short stacking energy: -136.841
Base-Backbone interact. energy: 0.359
local terms energy: -138.044978
where:
bonds (distance) C4'-P energy: -23.689
bonds (distance) P-C4' energy: -22.207
flat angles C4'-P-C4' energy: -28.951
flat angles P-C4'-P energy: -21.679
tors. eta vs tors. theta energy: -41.519
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -480.532345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.532345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.115978 (E_RNA)
where:
Base-Base interactions energy: -351.187
where: short stacking energy: -131.733
Base-Backbone interact. energy: -0.002
local terms energy: -131.852727
where:
bonds (distance) C4'-P energy: -16.233
bonds (distance) P-C4' energy: -27.038
flat angles C4'-P-C4' energy: -27.150
flat angles P-C4'-P energy: -17.510
tors. eta vs tors. theta energy: -43.922
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.925 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -424.015504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.015504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.202370 (E_RNA)
where:
Base-Base interactions energy: -307.139
where: short stacking energy: -112.866
Base-Backbone interact. energy: 2.485
local terms energy: -121.547694
where:
bonds (distance) C4'-P energy: -24.379
bonds (distance) P-C4' energy: -26.298
flat angles C4'-P-C4' energy: -23.427
flat angles P-C4'-P energy: -11.577
tors. eta vs tors. theta energy: -35.868
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -552.345772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.345772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.550836 (E_RNA)
where:
Base-Base interactions energy: -392.296
where: short stacking energy: -150.580
Base-Backbone interact. energy: -0.576
local terms energy: -160.186892
where:
bonds (distance) C4'-P energy: -27.892
bonds (distance) P-C4' energy: -30.059
flat angles C4'-P-C4' energy: -32.279
flat angles P-C4'-P energy: -21.321
tors. eta vs tors. theta energy: -48.636
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -552.618276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.618276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.144591 (E_RNA)
where:
Base-Base interactions energy: -387.054
where: short stacking energy: -149.869
Base-Backbone interact. energy: -0.001
local terms energy: -166.089088
where:
bonds (distance) C4'-P energy: -29.870
bonds (distance) P-C4' energy: -32.479
flat angles C4'-P-C4' energy: -32.708
flat angles P-C4'-P energy: -24.912
tors. eta vs tors. theta energy: -46.120
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: 3, replica: 6
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -542.811779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.811779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.866167 (E_RNA)
where:
Base-Base interactions energy: -386.840
where: short stacking energy: -152.608
Base-Backbone interact. energy: -0.001
local terms energy: -156.025585
where:
bonds (distance) C4'-P energy: -29.132
bonds (distance) P-C4' energy: -22.956
flat angles C4'-P-C4' energy: -31.804
flat angles P-C4'-P energy: -22.860
tors. eta vs tors. theta energy: -49.274
Dist. restrs. and SS energy: 0.054 (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: 7
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -538.631376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.631376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.246487 (E_RNA)
where:
Base-Base interactions energy: -381.242
where: short stacking energy: -154.995
Base-Backbone interact. energy: -0.029
local terms energy: -158.870867
where:
bonds (distance) C4'-P energy: -26.627
bonds (distance) P-C4' energy: -23.227
flat angles C4'-P-C4' energy: -33.493
flat angles P-C4'-P energy: -24.737
tors. eta vs tors. theta energy: -50.787
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -529.099909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.099909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.959565 (E_RNA)
where:
Base-Base interactions energy: -382.000
where: short stacking energy: -152.705
Base-Backbone interact. energy: -0.161
local terms energy: -149.375677
where:
bonds (distance) C4'-P energy: -19.744
bonds (distance) P-C4' energy: -28.534
flat angles C4'-P-C4' energy: -31.862
flat angles P-C4'-P energy: -23.724
tors. eta vs tors. theta energy: -45.512
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -517.258944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.258944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.672650 (E_RNA)
where:
Base-Base interactions energy: -376.252
where: short stacking energy: -146.508
Base-Backbone interact. energy: -0.004
local terms energy: -141.416608
where:
bonds (distance) C4'-P energy: -24.293
bonds (distance) P-C4' energy: -22.680
flat angles C4'-P-C4' energy: -28.321
flat angles P-C4'-P energy: -16.835
tors. eta vs tors. theta energy: -49.288
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -519.459747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.459747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.109187 (E_RNA)
where:
Base-Base interactions energy: -373.262
where: short stacking energy: -144.501
Base-Backbone interact. energy: -0.005
local terms energy: -147.078779
where:
bonds (distance) C4'-P energy: -22.468
bonds (distance) P-C4' energy: -21.223
flat angles C4'-P-C4' energy: -31.529
flat angles P-C4'-P energy: -23.337
tors. eta vs tors. theta energy: -48.521
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -508.024189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.024189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.475496 (E_RNA)
where:
Base-Base interactions energy: -370.746
where: short stacking energy: -138.522
Base-Backbone interact. energy: 1.404
local terms energy: -139.183623
where:
bonds (distance) C4'-P energy: -22.107
bonds (distance) P-C4' energy: -24.070
flat angles C4'-P-C4' energy: -30.745
flat angles P-C4'-P energy: -18.475
tors. eta vs tors. theta energy: -43.787
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -478.850808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.850808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.331894 (E_RNA)
where:
Base-Base interactions energy: -352.186
where: short stacking energy: -130.530
Base-Backbone interact. energy: -0.829
local terms energy: -126.317442
where:
bonds (distance) C4'-P energy: -17.547
bonds (distance) P-C4' energy: -18.515
flat angles C4'-P-C4' energy: -24.602
flat angles P-C4'-P energy: -22.912
tors. eta vs tors. theta energy: -42.741
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: 9
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -426.470381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.470381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.099808 (E_RNA)
where:
Base-Base interactions energy: -314.917
where: short stacking energy: -119.316
Base-Backbone interact. energy: -0.670
local terms energy: -112.512880
where:
bonds (distance) C4'-P energy: -13.478
bonds (distance) P-C4' energy: -21.039
flat angles C4'-P-C4' energy: -24.667
flat angles P-C4'-P energy: -21.616
tors. eta vs tors. theta energy: -31.713
Dist. restrs. and SS energy: 1.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -553.528888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.528888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.686890 (E_RNA)
where:
Base-Base interactions energy: -394.057
where: short stacking energy: -150.495
Base-Backbone interact. energy: -0.008
local terms energy: -159.622003
where:
bonds (distance) C4'-P energy: -26.820
bonds (distance) P-C4' energy: -31.493
flat angles C4'-P-C4' energy: -29.092
flat angles P-C4'-P energy: -23.234
tors. eta vs tors. theta energy: -48.983
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: 6
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -551.194850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.194850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.319001 (E_RNA)
where:
Base-Base interactions energy: -395.710
where: short stacking energy: -150.064
Base-Backbone interact. energy: -0.291
local terms energy: -156.071911
where:
bonds (distance) C4'-P energy: -19.631
bonds (distance) P-C4' energy: -28.710
flat angles C4'-P-C4' energy: -33.570
flat angles P-C4'-P energy: -25.941
tors. eta vs tors. theta energy: -48.220
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -537.747328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.747328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.301969 (E_RNA)
where:
Base-Base interactions energy: -382.917
where: short stacking energy: -147.464
Base-Backbone interact. energy: -0.157
local terms energy: -155.228519
where:
bonds (distance) C4'-P energy: -26.537
bonds (distance) P-C4' energy: -27.543
flat angles C4'-P-C4' energy: -31.957
flat angles P-C4'-P energy: -25.045
tors. eta vs tors. theta energy: -44.146
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -514.279680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.279680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.333380 (E_RNA)
where:
Base-Base interactions energy: -367.558
where: short stacking energy: -138.995
Base-Backbone interact. energy: -1.535
local terms energy: -145.562920
where:
bonds (distance) C4'-P energy: -25.913
bonds (distance) P-C4' energy: -25.278
flat angles C4'-P-C4' energy: -29.009
flat angles P-C4'-P energy: -21.329
tors. eta vs tors. theta energy: -44.034
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -526.817091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.817091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.073119 (E_RNA)
where:
Base-Base interactions energy: -374.150
where: short stacking energy: -149.149
Base-Backbone interact. energy: -0.003
local terms energy: -152.920082
where:
bonds (distance) C4'-P energy: -21.445
bonds (distance) P-C4' energy: -30.423
flat angles C4'-P-C4' energy: -29.829
flat angles P-C4'-P energy: -21.673
tors. eta vs tors. theta energy: -49.550
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -528.764133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.764133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.304232 (E_RNA)
where:
Base-Base interactions energy: -373.204
where: short stacking energy: -147.725
Base-Backbone interact. energy: -0.175
local terms energy: -155.925163
where:
bonds (distance) C4'-P energy: -22.510
bonds (distance) P-C4' energy: -26.039
flat angles C4'-P-C4' energy: -35.117
flat angles P-C4'-P energy: -24.573
tors. eta vs tors. theta energy: -47.686
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: 4
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -504.810930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.810930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.025744 (E_RNA)
where:
Base-Base interactions energy: -357.363
where: short stacking energy: -136.969
Base-Backbone interact. energy: -0.001
local terms energy: -147.661982
where:
bonds (distance) C4'-P energy: -29.964
bonds (distance) P-C4' energy: -19.963
flat angles C4'-P-C4' energy: -32.314
flat angles P-C4'-P energy: -21.031
tors. eta vs tors. theta energy: -44.389
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: 8, replica: 1
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -493.844252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.844252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.037839 (E_RNA)
where:
Base-Base interactions energy: -358.112
where: short stacking energy: -136.294
Base-Backbone interact. energy: -0.029
local terms energy: -136.321685
where:
bonds (distance) C4'-P energy: -13.168
bonds (distance) P-C4' energy: -27.992
flat angles C4'-P-C4' energy: -28.653
flat angles P-C4'-P energy: -21.845
tors. eta vs tors. theta energy: -44.663
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -479.315105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.315105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.772771 (E_RNA)
where:
Base-Base interactions energy: -339.308
where: short stacking energy: -124.855
Base-Backbone interact. energy: -0.032
local terms energy: -140.433217
where:
bonds (distance) C4'-P energy: -30.430
bonds (distance) P-C4' energy: -26.684
flat angles C4'-P-C4' energy: -22.504
flat angles P-C4'-P energy: -18.868
tors. eta vs tors. theta energy: -41.947
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: 9
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -421.061800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.061800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.985531 (E_RNA)
where:
Base-Base interactions energy: -310.206
where: short stacking energy: -112.853
Base-Backbone interact. energy: 0.568
local terms energy: -112.347364
where:
bonds (distance) C4'-P energy: -20.270
bonds (distance) P-C4' energy: -19.572
flat angles C4'-P-C4' energy: -24.194
flat angles P-C4'-P energy: -17.223
tors. eta vs tors. theta energy: -31.088
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -547.423966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.423966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.527037 (E_RNA)
where:
Base-Base interactions energy: -386.331
where: short stacking energy: -147.241
Base-Backbone interact. energy: -0.005
local terms energy: -161.191214
where:
bonds (distance) C4'-P energy: -28.715
bonds (distance) P-C4' energy: -30.304
flat angles C4'-P-C4' energy: -34.617
flat angles P-C4'-P energy: -22.519
tors. eta vs tors. theta energy: -45.035
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: 2, replica: 2
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -542.871895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.871895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.267411 (E_RNA)
where:
Base-Base interactions energy: -388.778
where: short stacking energy: -145.394
Base-Backbone interact. energy: -0.003
local terms energy: -154.487294
where:
bonds (distance) C4'-P energy: -28.465
bonds (distance) P-C4' energy: -24.497
flat angles C4'-P-C4' energy: -30.319
flat angles P-C4'-P energy: -22.539
tors. eta vs tors. theta energy: -48.667
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: 7
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -524.804275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.804275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.106394 (E_RNA)
where:
Base-Base interactions energy: -368.343
where: short stacking energy: -139.181
Base-Backbone interact. energy: -0.157
local terms energy: -157.844449
where:
bonds (distance) C4'-P energy: -27.993
bonds (distance) P-C4' energy: -24.907
flat angles C4'-P-C4' energy: -29.990
flat angles P-C4'-P energy: -27.514
tors. eta vs tors. theta energy: -47.440
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -529.931270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.931270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.190168 (E_RNA)
where:
Base-Base interactions energy: -377.543
where: short stacking energy: -144.513
Base-Backbone interact. energy: -0.167
local terms energy: -152.480070
where:
bonds (distance) C4'-P energy: -25.776
bonds (distance) P-C4' energy: -28.680
flat angles C4'-P-C4' energy: -25.527
flat angles P-C4'-P energy: -25.046
tors. eta vs tors. theta energy: -47.451
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: 10
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -521.311862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.311862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.578316 (E_RNA)
where:
Base-Base interactions energy: -384.120
where: short stacking energy: -150.048
Base-Backbone interact. energy: -0.002
local terms energy: -137.631220
where:
bonds (distance) C4'-P energy: -24.027
bonds (distance) P-C4' energy: -18.082
flat angles C4'-P-C4' energy: -27.370
flat angles P-C4'-P energy: -19.746
tors. eta vs tors. theta energy: -48.406
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -516.998526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.998526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.792472 (E_RNA)
where:
Base-Base interactions energy: -365.163
where: short stacking energy: -140.840
Base-Backbone interact. energy: 0.278
local terms energy: -153.530916
where:
bonds (distance) C4'-P energy: -29.113
bonds (distance) P-C4' energy: -22.494
flat angles C4'-P-C4' energy: -32.586
flat angles P-C4'-P energy: -21.661
tors. eta vs tors. theta energy: -47.677
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -486.736061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.736061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.379012 (E_RNA)
where:
Base-Base interactions energy: -353.434
where: short stacking energy: -132.584
Base-Backbone interact. energy: -0.017
local terms energy: -133.927346
where:
bonds (distance) C4'-P energy: -23.707
bonds (distance) P-C4' energy: -24.402
flat angles C4'-P-C4' energy: -23.551
flat angles P-C4'-P energy: -20.656
tors. eta vs tors. theta energy: -41.611
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: 8, replica: 4
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -488.130121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.130121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.850909 (E_RNA)
where:
Base-Base interactions energy: -354.605
where: short stacking energy: -137.416
Base-Backbone interact. energy: -0.002
local terms energy: -134.244140
where:
bonds (distance) C4'-P energy: -22.439
bonds (distance) P-C4' energy: -29.346
flat angles C4'-P-C4' energy: -26.064
flat angles P-C4'-P energy: -13.019
tors. eta vs tors. theta energy: -43.375
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: 9, replica: 3
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -480.907169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.907169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.268435 (E_RNA)
where:
Base-Base interactions energy: -343.893
where: short stacking energy: -128.198
Base-Backbone interact. energy: 0.048
local terms energy: -137.423749
where:
bonds (distance) C4'-P energy: -20.459
bonds (distance) P-C4' energy: -28.720
flat angles C4'-P-C4' energy: -29.314
flat angles P-C4'-P energy: -20.802
tors. eta vs tors. theta energy: -38.128
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: 322
Temperature: 1.350000
Total energy: -433.358023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.358023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.949763 (E_RNA)
where:
Base-Base interactions energy: -320.959
where: short stacking energy: -117.184
Base-Backbone interact. energy: 0.682
local terms energy: -113.672703
where:
bonds (distance) C4'-P energy: -19.943
bonds (distance) P-C4' energy: -18.059
flat angles C4'-P-C4' energy: -23.894
flat angles P-C4'-P energy: -19.670
tors. eta vs tors. theta energy: -32.107
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: 1, replica: 6
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -552.611431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.611431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.009348 (E_RNA)
where:
Base-Base interactions energy: -398.073
where: short stacking energy: -157.240
Base-Backbone interact. energy: -0.056
local terms energy: -154.880368
where:
bonds (distance) C4'-P energy: -30.508
bonds (distance) P-C4' energy: -20.848
flat angles C4'-P-C4' energy: -32.318
flat angles P-C4'-P energy: -23.664
tors. eta vs tors. theta energy: -47.542
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: 7
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -544.123005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.123005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.382897 (E_RNA)
where:
Base-Base interactions energy: -391.202
where: short stacking energy: -149.690
Base-Backbone interact. energy: -0.003
local terms energy: -153.178156
where:
bonds (distance) C4'-P energy: -26.460
bonds (distance) P-C4' energy: -26.872
flat angles C4'-P-C4' energy: -30.449
flat angles P-C4'-P energy: -23.329
tors. eta vs tors. theta energy: -46.068
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: 3, replica: 2
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -549.917433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.917433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.099742 (E_RNA)
where:
Base-Base interactions energy: -395.682
where: short stacking energy: -157.861
Base-Backbone interact. energy: -0.001
local terms energy: -156.837045
where:
bonds (distance) C4'-P energy: -24.903
bonds (distance) P-C4' energy: -26.186
flat angles C4'-P-C4' energy: -32.841
flat angles P-C4'-P energy: -22.682
tors. eta vs tors. theta energy: -50.224
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.420 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -530.207564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.207564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.445150 (E_RNA)
where:
Base-Base interactions energy: -374.559
where: short stacking energy: -139.574
Base-Backbone interact. energy: -0.008
local terms energy: -155.878586
where:
bonds (distance) C4'-P energy: -26.157
bonds (distance) P-C4' energy: -27.867
flat angles C4'-P-C4' energy: -30.980
flat angles P-C4'-P energy: -23.088
tors. eta vs tors. theta energy: -47.786
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: 8
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -519.980452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.980452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.394380 (E_RNA)
where:
Base-Base interactions energy: -366.119
where: short stacking energy: -140.287
Base-Backbone interact. energy: -0.011
local terms energy: -154.264601
where:
bonds (distance) C4'-P energy: -27.038
bonds (distance) P-C4' energy: -27.202
flat angles C4'-P-C4' energy: -30.622
flat angles P-C4'-P energy: -20.468
tors. eta vs tors. theta energy: -48.935
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: 5
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -515.781288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.781288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.005786 (E_RNA)
where:
Base-Base interactions energy: -366.289
where: short stacking energy: -139.562
Base-Backbone interact. energy: -0.006
local terms energy: -150.895099
where:
bonds (distance) C4'-P energy: -20.803
bonds (distance) P-C4' energy: -27.640
flat angles C4'-P-C4' energy: -30.614
flat angles P-C4'-P energy: -23.144
tors. eta vs tors. theta energy: -48.695
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -505.470817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.470817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.955459 (E_RNA)
where:
Base-Base interactions energy: -357.886
where: short stacking energy: -135.248
Base-Backbone interact. energy: -0.054
local terms energy: -148.015735
where:
bonds (distance) C4'-P energy: -29.531
bonds (distance) P-C4' energy: -22.673
flat angles C4'-P-C4' energy: -26.829
flat angles P-C4'-P energy: -21.620
tors. eta vs tors. theta energy: -47.362
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: 4
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -493.881974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.881974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.706218 (E_RNA)
where:
Base-Base interactions energy: -356.298
where: short stacking energy: -136.165
Base-Backbone interact. energy: 2.507
local terms energy: -141.823954
where:
bonds (distance) C4'-P energy: -20.340
bonds (distance) P-C4' energy: -29.917
flat angles C4'-P-C4' energy: -27.459
flat angles P-C4'-P energy: -19.700
tors. eta vs tors. theta energy: -44.409
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -488.306174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.306174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.705105 (E_RNA)
where:
Base-Base interactions energy: -353.435
where: short stacking energy: -136.265
Base-Backbone interact. energy: 0.608
local terms energy: -135.877719
where:
bonds (distance) C4'-P energy: -15.699
bonds (distance) P-C4' energy: -26.338
flat angles C4'-P-C4' energy: -26.520
flat angles P-C4'-P energy: -23.253
tors. eta vs tors. theta energy: -44.067
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: 10, replica: 9
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -431.374251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.374251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.050416 (E_RNA)
where:
Base-Base interactions energy: -328.016
where: short stacking energy: -119.911
Base-Backbone interact. energy: 0.293
local terms energy: -104.327712
where:
bonds (distance) C4'-P energy: -21.140
bonds (distance) P-C4' energy: -15.075
flat angles C4'-P-C4' energy: -20.450
flat angles P-C4'-P energy: -15.837
tors. eta vs tors. theta energy: -31.825
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: 1, replica: 6
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -561.212483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.212483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.357465 (E_RNA)
where:
Base-Base interactions energy: -394.565
where: short stacking energy: -152.875
Base-Backbone interact. energy: -0.005
local terms energy: -166.787557
where:
bonds (distance) C4'-P energy: -28.548
bonds (distance) P-C4' energy: -29.229
flat angles C4'-P-C4' energy: -32.934
flat angles P-C4'-P energy: -24.852
tors. eta vs tors. theta energy: -51.224
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: 2, replica: 7
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -544.467146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.467146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.610458 (E_RNA)
where:
Base-Base interactions energy: -395.462
where: short stacking energy: -151.790
Base-Backbone interact. energy: -0.004
local terms energy: -149.143846
where:
bonds (distance) C4'-P energy: -24.434
bonds (distance) P-C4' energy: -24.504
flat angles C4'-P-C4' energy: -33.034
flat angles P-C4'-P energy: -22.265
tors. eta vs tors. theta energy: -44.906
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: 10
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -546.684425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.684425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.072541 (E_RNA)
where:
Base-Base interactions energy: -387.700
where: short stacking energy: -152.624
Base-Backbone interact. energy: -0.001
local terms energy: -159.371830
where:
bonds (distance) C4'-P energy: -26.325
bonds (distance) P-C4' energy: -32.988
flat angles C4'-P-C4' energy: -28.766
flat angles P-C4'-P energy: -23.482
tors. eta vs tors. theta energy: -47.811
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -532.361571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.361571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.613219 (E_RNA)
where:
Base-Base interactions energy: -378.235
where: short stacking energy: -151.525
Base-Backbone interact. energy: 0.319
local terms energy: -154.697091
where:
bonds (distance) C4'-P energy: -27.974
bonds (distance) P-C4' energy: -30.634
flat angles C4'-P-C4' energy: -28.448
flat angles P-C4'-P energy: -21.856
tors. eta vs tors. theta energy: -45.785
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: 5, replica: 5
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -517.458496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.458496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.822412 (E_RNA)
where:
Base-Base interactions energy: -360.232
where: short stacking energy: -136.076
Base-Backbone interact. energy: -0.004
local terms energy: -157.586594
where:
bonds (distance) C4'-P energy: -26.533
bonds (distance) P-C4' energy: -27.096
flat angles C4'-P-C4' energy: -33.316
flat angles P-C4'-P energy: -25.395
tors. eta vs tors. theta energy: -45.247
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: 8
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -536.527250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.527250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.680541 (E_RNA)
where:
Base-Base interactions energy: -382.458
where: short stacking energy: -149.179
Base-Backbone interact. energy: -0.006
local terms energy: -154.217216
where:
bonds (distance) C4'-P energy: -27.280
bonds (distance) P-C4' energy: -23.092
flat angles C4'-P-C4' energy: -33.791
flat angles P-C4'-P energy: -21.872
tors. eta vs tors. theta energy: -48.182
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: 7, replica: 4
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -507.427375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.427375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.756620 (E_RNA)
where:
Base-Base interactions energy: -372.905
where: short stacking energy: -141.115
Base-Backbone interact. energy: -0.048
local terms energy: -134.802828
where:
bonds (distance) C4'-P energy: -30.788
bonds (distance) P-C4' energy: -19.453
flat angles C4'-P-C4' energy: -28.365
flat angles P-C4'-P energy: -13.181
tors. eta vs tors. theta energy: -43.016
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: 8, replica: 1
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -500.891271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.891271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.474741 (E_RNA)
where:
Base-Base interactions energy: -364.310
where: short stacking energy: -133.856
Base-Backbone interact. energy: -0.725
local terms energy: -136.439425
where:
bonds (distance) C4'-P energy: -22.629
bonds (distance) P-C4' energy: -19.671
flat angles C4'-P-C4' energy: -30.131
flat angles P-C4'-P energy: -18.714
tors. eta vs tors. theta energy: -45.293
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: 9, replica: 3
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -489.634725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.634725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.387565 (E_RNA)
where:
Base-Base interactions energy: -346.992
where: short stacking energy: -133.669
Base-Backbone interact. energy: -0.090
local terms energy: -143.305871
where:
bonds (distance) C4'-P energy: -23.367
bonds (distance) P-C4' energy: -28.026
flat angles C4'-P-C4' energy: -30.629
flat angles P-C4'-P energy: -18.456
tors. eta vs tors. theta energy: -42.828
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: 324
Temperature: 1.350000
Total energy: -441.047677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.047677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.519903 (E_RNA)
where:
Base-Base interactions energy: -318.041
where: short stacking energy: -114.536
Base-Backbone interact. energy: 0.850
local terms energy: -125.618952
where:
bonds (distance) C4'-P energy: -22.918
bonds (distance) P-C4' energy: -18.564
flat angles C4'-P-C4' energy: -26.232
flat angles P-C4'-P energy: -24.477
tors. eta vs tors. theta energy: -33.428
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -571.236084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.236084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.439797 (E_RNA)
where:
Base-Base interactions energy: -404.433
where: short stacking energy: -160.024
Base-Backbone interact. energy: -0.295
local terms energy: -166.712537
where:
bonds (distance) C4'-P energy: -30.859
bonds (distance) P-C4' energy: -30.162
flat angles C4'-P-C4' energy: -30.748
flat angles P-C4'-P energy: -23.441
tors. eta vs tors. theta energy: -51.502
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: 325
Temperature: 0.950000
Total energy: -555.611189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.611189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.802757 (E_RNA)
where:
Base-Base interactions energy: -392.323
where: short stacking energy: -151.817
Base-Backbone interact. energy: -0.042
local terms energy: -163.437970
where:
bonds (distance) C4'-P energy: -26.007
bonds (distance) P-C4' energy: -31.939
flat angles C4'-P-C4' energy: -31.304
flat angles P-C4'-P energy: -26.703
tors. eta vs tors. theta energy: -47.485
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -534.165525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.165525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.510146 (E_RNA)
where:
Base-Base interactions energy: -378.252
where: short stacking energy: -146.211
Base-Backbone interact. energy: -0.181
local terms energy: -156.132374
where:
bonds (distance) C4'-P energy: -24.455
bonds (distance) P-C4' energy: -29.944
flat angles C4'-P-C4' energy: -32.543
flat angles P-C4'-P energy: -22.078
tors. eta vs tors. theta energy: -47.113
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -525.888783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.888783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.052210 (E_RNA)
where:
Base-Base interactions energy: -375.238
where: short stacking energy: -145.437
Base-Backbone interact. energy: 2.361
local terms energy: -153.174890
where:
bonds (distance) C4'-P energy: -30.248
bonds (distance) P-C4' energy: -24.856
flat angles C4'-P-C4' energy: -32.091
flat angles P-C4'-P energy: -21.374
tors. eta vs tors. theta energy: -44.606
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: 5, replica: 2
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -532.497275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.497275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.694415 (E_RNA)
where:
Base-Base interactions energy: -381.831
where: short stacking energy: -146.771
Base-Backbone interact. energy: -0.124
local terms energy: -150.739553
where:
bonds (distance) C4'-P energy: -24.682
bonds (distance) P-C4' energy: -24.784
flat angles C4'-P-C4' energy: -34.761
flat angles P-C4'-P energy: -23.057
tors. eta vs tors. theta energy: -43.456
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: 6, replica: 4
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -505.289751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.289751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.513075 (E_RNA)
where:
Base-Base interactions energy: -363.602
where: short stacking energy: -136.576
Base-Backbone interact. energy: -0.053
local terms energy: -142.217653
where:
bonds (distance) C4'-P energy: -25.475
bonds (distance) P-C4' energy: -17.830
flat angles C4'-P-C4' energy: -34.365
flat angles P-C4'-P energy: -22.590
tors. eta vs tors. theta energy: -41.957
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -507.173447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.173447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.768204 (E_RNA)
where:
Base-Base interactions energy: -371.723
where: short stacking energy: -141.476
Base-Backbone interact. energy: -0.358
local terms energy: -135.688176
where:
bonds (distance) C4'-P energy: -29.522
bonds (distance) P-C4' energy: -26.874
flat angles C4'-P-C4' energy: -25.614
flat angles P-C4'-P energy: -11.420
tors. eta vs tors. theta energy: -42.258
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: 8, replica: 3
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -501.736131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.736131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.882935 (E_RNA)
where:
Base-Base interactions energy: -362.420
where: short stacking energy: -130.983
Base-Backbone interact. energy: -0.414
local terms energy: -139.049534
where:
bonds (distance) C4'-P energy: -18.363
bonds (distance) P-C4' energy: -21.808
flat angles C4'-P-C4' energy: -31.708
flat angles P-C4'-P energy: -23.044
tors. eta vs tors. theta energy: -44.126
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: 9, replica: 1
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -489.084596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.084596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.328014 (E_RNA)
where:
Base-Base interactions energy: -360.955
where: short stacking energy: -137.526
Base-Backbone interact. energy: -0.020
local terms energy: -128.401089
where:
bonds (distance) C4'-P energy: -18.343
bonds (distance) P-C4' energy: -27.349
flat angles C4'-P-C4' energy: -25.100
flat angles P-C4'-P energy: -12.656
tors. eta vs tors. theta energy: -44.953
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -423.924022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.924022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.166389 (E_RNA)
where:
Base-Base interactions energy: -298.731
where: short stacking energy: -102.237
Base-Backbone interact. energy: 2.098
local terms energy: -128.533481
where:
bonds (distance) C4'-P energy: -29.369
bonds (distance) P-C4' energy: -18.971
flat angles C4'-P-C4' energy: -24.673
flat angles P-C4'-P energy: -23.819
tors. eta vs tors. theta energy: -31.702
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: 10
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -562.392231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.392231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.761303 (E_RNA)
where:
Base-Base interactions energy: -392.030
where: short stacking energy: -150.927
Base-Backbone interact. energy: -0.002
local terms energy: -171.420794
where:
bonds (distance) C4'-P energy: -27.851
bonds (distance) P-C4' energy: -34.301
flat angles C4'-P-C4' energy: -34.427
flat angles P-C4'-P energy: -25.210
tors. eta vs tors. theta energy: -49.632
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -552.018782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.018782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.226863 (E_RNA)
where:
Base-Base interactions energy: -385.444
where: short stacking energy: -150.030
Base-Backbone interact. energy: -0.282
local terms energy: -166.978799
where:
bonds (distance) C4'-P energy: -24.433
bonds (distance) P-C4' energy: -35.101
flat angles C4'-P-C4' energy: -33.000
flat angles P-C4'-P energy: -26.567
tors. eta vs tors. theta energy: -47.878
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -536.295966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.295966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.537984 (E_RNA)
where:
Base-Base interactions energy: -382.116
where: short stacking energy: -151.227
Base-Backbone interact. energy: -0.519
local terms energy: -153.902676
where:
bonds (distance) C4'-P energy: -27.738
bonds (distance) P-C4' energy: -26.677
flat angles C4'-P-C4' energy: -31.151
flat angles P-C4'-P energy: -17.596
tors. eta vs tors. theta energy: -50.741
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -534.349165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.349165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.710404 (E_RNA)
where:
Base-Base interactions energy: -381.902
where: short stacking energy: -148.123
Base-Backbone interact. energy: -0.003
local terms energy: -152.805121
where:
bonds (distance) C4'-P energy: -21.968
bonds (distance) P-C4' energy: -29.751
flat angles C4'-P-C4' energy: -31.297
flat angles P-C4'-P energy: -21.606
tors. eta vs tors. theta energy: -48.183
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: 326
Temperature: 1.100000
Total energy: -525.126641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.126641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.725251 (E_RNA)
where:
Base-Base interactions energy: -367.855
where: short stacking energy: -142.217
Base-Backbone interact. energy: -0.199
local terms energy: -157.671588
where:
bonds (distance) C4'-P energy: -26.203
bonds (distance) P-C4' energy: -30.254
flat angles C4'-P-C4' energy: -31.057
flat angles P-C4'-P energy: -22.928
tors. eta vs tors. theta energy: -47.230
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -517.901184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.901184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.422599 (E_RNA)
where:
Base-Base interactions energy: -373.714
where: short stacking energy: -143.208
Base-Backbone interact. energy: -0.179
local terms energy: -144.529575
where:
bonds (distance) C4'-P energy: -18.435
bonds (distance) P-C4' energy: -26.874
flat angles C4'-P-C4' energy: -28.291
flat angles P-C4'-P energy: -22.533
tors. eta vs tors. theta energy: -48.396
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -508.462476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.462476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.310777 (E_RNA)
where:
Base-Base interactions energy: -360.790
where: short stacking energy: -140.849
Base-Backbone interact. energy: -0.013
local terms energy: -148.508197
where:
bonds (distance) C4'-P energy: -27.229
bonds (distance) P-C4' energy: -26.536
flat angles C4'-P-C4' energy: -29.745
flat angles P-C4'-P energy: -18.442
tors. eta vs tors. theta energy: -46.555
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: 8
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -501.672641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.672641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.086891 (E_RNA)
where:
Base-Base interactions energy: -374.616
where: short stacking energy: -148.003
Base-Backbone interact. energy: -0.002
local terms energy: -127.468759
where:
bonds (distance) C4'-P energy: -24.462
bonds (distance) P-C4' energy: -18.545
flat angles C4'-P-C4' energy: -22.984
flat angles P-C4'-P energy: -19.248
tors. eta vs tors. theta energy: -42.229
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: 9, replica: 1
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -489.629237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.629237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.155151 (E_RNA)
where:
Base-Base interactions energy: -354.606
where: short stacking energy: -132.772
Base-Backbone interact. energy: -0.212
local terms energy: -135.445684
where:
bonds (distance) C4'-P energy: -26.202
bonds (distance) P-C4' energy: -23.584
flat angles C4'-P-C4' energy: -27.696
flat angles P-C4'-P energy: -16.933
tors. eta vs tors. theta energy: -41.031
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -423.610797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.610797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.328973 (E_RNA)
where:
Base-Base interactions energy: -311.487
where: short stacking energy: -112.296
Base-Backbone interact. energy: -0.374
local terms energy: -113.468063
where:
bonds (distance) C4'-P energy: -16.456
bonds (distance) P-C4' energy: -18.078
flat angles C4'-P-C4' energy: -25.993
flat angles P-C4'-P energy: -18.635
tors. eta vs tors. theta energy: -34.305
Dist. restrs. and SS energy: 1.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -556.357289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.357289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.501249 (E_RNA)
where:
Base-Base interactions energy: -389.817
where: short stacking energy: -155.390
Base-Backbone interact. energy: -0.004
local terms energy: -166.679722
where:
bonds (distance) C4'-P energy: -29.679
bonds (distance) P-C4' energy: -31.333
flat angles C4'-P-C4' energy: -30.154
flat angles P-C4'-P energy: -24.348
tors. eta vs tors. theta energy: -51.166
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -559.982616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.982616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.076033 (E_RNA)
where:
Base-Base interactions energy: -398.033
where: short stacking energy: -155.650
Base-Backbone interact. energy: -0.010
local terms energy: -162.033015
where:
bonds (distance) C4'-P energy: -27.452
bonds (distance) P-C4' energy: -25.146
flat angles C4'-P-C4' energy: -34.505
flat angles P-C4'-P energy: -25.865
tors. eta vs tors. theta energy: -49.065
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: 3, replica: 6
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -542.434403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.434403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.104569 (E_RNA)
where:
Base-Base interactions energy: -392.917
where: short stacking energy: -152.459
Base-Backbone interact. energy: -0.281
local terms energy: -149.906881
where:
bonds (distance) C4'-P energy: -20.951
bonds (distance) P-C4' energy: -23.442
flat angles C4'-P-C4' energy: -32.235
flat angles P-C4'-P energy: -24.202
tors. eta vs tors. theta energy: -49.076
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -538.980138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.980138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.219212 (E_RNA)
where:
Base-Base interactions energy: -377.851
where: short stacking energy: -145.851
Base-Backbone interact. energy: -0.141
local terms energy: -161.227093
where:
bonds (distance) C4'-P energy: -23.816
bonds (distance) P-C4' energy: -31.542
flat angles C4'-P-C4' energy: -32.808
flat angles P-C4'-P energy: -24.793
tors. eta vs tors. theta energy: -48.268
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: 7
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -527.755343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.755343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.845569 (E_RNA)
where:
Base-Base interactions energy: -379.579
where: short stacking energy: -143.766
Base-Backbone interact. energy: -0.042
local terms energy: -148.224736
where:
bonds (distance) C4'-P energy: -13.419
bonds (distance) P-C4' energy: -26.861
flat angles C4'-P-C4' energy: -37.326
flat angles P-C4'-P energy: -23.586
tors. eta vs tors. theta energy: -47.033
Dist. restrs. and SS energy: 0.090 (S_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: 327
Temperature: 1.150000
Total energy: -507.260481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.260481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.453463 (E_RNA)
where:
Base-Base interactions energy: -376.476
where: short stacking energy: -144.538
Base-Backbone interact. energy: -0.205
local terms energy: -130.771899
where:
bonds (distance) C4'-P energy: -12.069
bonds (distance) P-C4' energy: -22.057
flat angles C4'-P-C4' energy: -29.739
flat angles P-C4'-P energy: -20.942
tors. eta vs tors. theta energy: -45.964
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: 4
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -510.019930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.019930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.317544 (E_RNA)
where:
Base-Base interactions energy: -372.578
where: short stacking energy: -135.663
Base-Backbone interact. energy: -0.006
local terms energy: -137.734272
where:
bonds (distance) C4'-P energy: -25.689
bonds (distance) P-C4' energy: -21.084
flat angles C4'-P-C4' energy: -26.031
flat angles P-C4'-P energy: -18.690
tors. eta vs tors. theta energy: -46.241
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: 1
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -486.291006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.291006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.457679 (E_RNA)
where:
Base-Base interactions energy: -349.572
where: short stacking energy: -129.551
Base-Backbone interact. energy: -0.023
local terms energy: -136.863094
where:
bonds (distance) C4'-P energy: -24.422
bonds (distance) P-C4' energy: -19.471
flat angles C4'-P-C4' energy: -29.038
flat angles P-C4'-P energy: -22.506
tors. eta vs tors. theta energy: -41.426
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: 8
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -493.111996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.111996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.483547 (E_RNA)
where:
Base-Base interactions energy: -357.277
where: short stacking energy: -134.105
Base-Backbone interact. energy: -0.685
local terms energy: -135.521439
where:
bonds (distance) C4'-P energy: -21.652
bonds (distance) P-C4' energy: -21.328
flat angles C4'-P-C4' energy: -30.204
flat angles P-C4'-P energy: -17.221
tors. eta vs tors. theta energy: -45.117
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: 10, replica: 9
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -421.645105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.645105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.573310 (E_RNA)
where:
Base-Base interactions energy: -309.850
where: short stacking energy: -108.093
Base-Backbone interact. energy: -0.275
local terms energy: -113.448992
where:
bonds (distance) C4'-P energy: -16.259
bonds (distance) P-C4' energy: -22.307
flat angles C4'-P-C4' energy: -26.366
flat angles P-C4'-P energy: -17.576
tors. eta vs tors. theta energy: -30.942
Dist. restrs. and SS energy: 1.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -551.492631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.492631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.667796 (E_RNA)
where:
Base-Base interactions energy: -387.724
where: short stacking energy: -152.315
Base-Backbone interact. energy: -0.203
local terms energy: -163.741352
where:
bonds (distance) C4'-P energy: -30.196
bonds (distance) P-C4' energy: -29.954
flat angles C4'-P-C4' energy: -31.312
flat angles P-C4'-P energy: -23.016
tors. eta vs tors. theta energy: -49.263
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: 10
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -561.111370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.111370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.299798 (E_RNA)
where:
Base-Base interactions energy: -397.874
where: short stacking energy: -155.880
Base-Backbone interact. energy: -0.005
local terms energy: -164.561114
where:
bonds (distance) C4'-P energy: -26.885
bonds (distance) P-C4' energy: -29.654
flat angles C4'-P-C4' energy: -33.382
flat angles P-C4'-P energy: -23.982
tors. eta vs tors. theta energy: -50.658
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -546.353558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.353558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.967728 (E_RNA)
where:
Base-Base interactions energy: -384.956
where: short stacking energy: -151.168
Base-Backbone interact. energy: -0.567
local terms energy: -161.444791
where:
bonds (distance) C4'-P energy: -28.579
bonds (distance) P-C4' energy: -25.361
flat angles C4'-P-C4' energy: -31.434
flat angles P-C4'-P energy: -25.325
tors. eta vs tors. theta energy: -50.746
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: 6
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -524.965375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.965375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.804184 (E_RNA)
where:
Base-Base interactions energy: -378.768
where: short stacking energy: -146.458
Base-Backbone interact. energy: -0.046
local terms energy: -146.990027
where:
bonds (distance) C4'-P energy: -26.129
bonds (distance) P-C4' energy: -25.716
flat angles C4'-P-C4' energy: -29.661
flat angles P-C4'-P energy: -19.767
tors. eta vs tors. theta energy: -45.716
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: 5, replica: 7
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -515.080575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.080575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.209890 (E_RNA)
where:
Base-Base interactions energy: -369.000
where: short stacking energy: -140.383
Base-Backbone interact. energy: 0.297
local terms energy: -146.507674
where:
bonds (distance) C4'-P energy: -23.339
bonds (distance) P-C4' energy: -27.774
flat angles C4'-P-C4' energy: -31.726
flat angles P-C4'-P energy: -20.417
tors. eta vs tors. theta energy: -43.252
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -513.593446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.593446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.113598 (E_RNA)
where:
Base-Base interactions energy: -357.729
where: short stacking energy: -138.871
Base-Backbone interact. energy: -0.535
local terms energy: -156.989772
where:
bonds (distance) C4'-P energy: -18.771
bonds (distance) P-C4' energy: -31.561
flat angles C4'-P-C4' energy: -35.208
flat angles P-C4'-P energy: -22.953
tors. eta vs tors. theta energy: -48.496
Dist. restrs. and SS energy: 0.520 (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: 1
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -490.930946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.930946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.316861 (E_RNA)
where:
Base-Base interactions energy: -365.510
where: short stacking energy: -132.878
Base-Backbone interact. energy: -0.272
local terms energy: -125.535240
where:
bonds (distance) C4'-P energy: -20.073
bonds (distance) P-C4' energy: -20.003
flat angles C4'-P-C4' energy: -24.476
flat angles P-C4'-P energy: -20.528
tors. eta vs tors. theta energy: -40.455
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: 8, replica: 4
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -504.696433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.696433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.113576 (E_RNA)
where:
Base-Base interactions energy: -363.394
where: short stacking energy: -139.839
Base-Backbone interact. energy: -0.003
local terms energy: -141.717134
where:
bonds (distance) C4'-P energy: -19.765
bonds (distance) P-C4' energy: -22.055
flat angles C4'-P-C4' energy: -29.630
flat angles P-C4'-P energy: -21.276
tors. eta vs tors. theta energy: -48.991
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: 9, replica: 8
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -487.863662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.863662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.589209 (E_RNA)
where:
Base-Base interactions energy: -362.114
where: short stacking energy: -139.042
Base-Backbone interact. energy: -0.121
local terms energy: -126.354170
where:
bonds (distance) C4'-P energy: -22.107
bonds (distance) P-C4' energy: -21.038
flat angles C4'-P-C4' energy: -27.522
flat angles P-C4'-P energy: -14.413
tors. eta vs tors. theta energy: -41.273
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: 10, replica: 9
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -435.349488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.349488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.768198 (E_RNA)
where:
Base-Base interactions energy: -313.961
where: short stacking energy: -112.560
Base-Backbone interact. energy: 0.445
local terms energy: -122.252296
where:
bonds (distance) C4'-P energy: -23.590
bonds (distance) P-C4' energy: -17.961
flat angles C4'-P-C4' energy: -28.368
flat angles P-C4'-P energy: -18.751
tors. eta vs tors. theta energy: -33.582
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: 5
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -558.332804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.332804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.530719 (E_RNA)
where:
Base-Base interactions energy: -398.364
where: short stacking energy: -155.449
Base-Backbone interact. energy: -0.004
local terms energy: -160.162604
where:
bonds (distance) C4'-P energy: -24.613
bonds (distance) P-C4' energy: -30.125
flat angles C4'-P-C4' energy: -33.112
flat angles P-C4'-P energy: -23.500
tors. eta vs tors. theta energy: -48.813
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: 10
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -551.722629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.722629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.124136 (E_RNA)
where:
Base-Base interactions energy: -395.107
where: short stacking energy: -148.215
Base-Backbone interact. energy: -0.477
local terms energy: -157.082574
where:
bonds (distance) C4'-P energy: -26.409
bonds (distance) P-C4' energy: -26.580
flat angles C4'-P-C4' energy: -32.156
flat angles P-C4'-P energy: -26.066
tors. eta vs tors. theta energy: -45.871
Dist. restrs. and SS energy: 0.402 (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: 2
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -540.406639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.406639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.774616 (E_RNA)
where:
Base-Base interactions energy: -381.515
where: short stacking energy: -149.166
Base-Backbone interact. energy: -0.126
local terms energy: -159.133749
where:
bonds (distance) C4'-P energy: -25.191
bonds (distance) P-C4' energy: -29.527
flat angles C4'-P-C4' energy: -31.129
flat angles P-C4'-P energy: -25.473
tors. eta vs tors. theta energy: -47.815
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -526.891462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.891462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.028678 (E_RNA)
where:
Base-Base interactions energy: -381.649
where: short stacking energy: -146.270
Base-Backbone interact. energy: -0.010
local terms energy: -146.127951
where:
bonds (distance) C4'-P energy: -24.596
bonds (distance) P-C4' energy: -29.864
flat angles C4'-P-C4' energy: -32.022
flat angles P-C4'-P energy: -14.215
tors. eta vs tors. theta energy: -45.430
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -529.098929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.098929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.145008 (E_RNA)
where:
Base-Base interactions energy: -382.526
where: short stacking energy: -148.077
Base-Backbone interact. energy: -0.288
local terms energy: -147.323563
where:
bonds (distance) C4'-P energy: -28.703
bonds (distance) P-C4' energy: -23.548
flat angles C4'-P-C4' energy: -27.250
flat angles P-C4'-P energy: -23.640
tors. eta vs tors. theta energy: -44.182
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -515.052023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.052023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.565399 (E_RNA)
where:
Base-Base interactions energy: -369.382
where: short stacking energy: -142.097
Base-Backbone interact. energy: -0.657
local terms energy: -145.525753
where:
bonds (distance) C4'-P energy: -28.395
bonds (distance) P-C4' energy: -19.796
flat angles C4'-P-C4' energy: -27.916
flat angles P-C4'-P energy: -23.966
tors. eta vs tors. theta energy: -45.452
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: 3
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -510.903555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.903555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.390415 (E_RNA)
where:
Base-Base interactions energy: -364.207
where: short stacking energy: -141.825
Base-Backbone interact. energy: -0.002
local terms energy: -147.181811
where:
bonds (distance) C4'-P energy: -27.602
bonds (distance) P-C4' energy: -25.565
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -19.766
tors. eta vs tors. theta energy: -44.323
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: 8, replica: 8
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -506.683499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.683499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.982926 (E_RNA)
where:
Base-Base interactions energy: -363.684
where: short stacking energy: -136.695
Base-Backbone interact. energy: -0.576
local terms energy: -142.723545
where:
bonds (distance) C4'-P energy: -30.044
bonds (distance) P-C4' energy: -20.141
flat angles C4'-P-C4' energy: -25.098
flat angles P-C4'-P energy: -24.029
tors. eta vs tors. theta energy: -43.412
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: 9, replica: 4
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -482.922457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.922457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.149023 (E_RNA)
where:
Base-Base interactions energy: -348.369
where: short stacking energy: -129.437
Base-Backbone interact. energy: -1.131
local terms energy: -133.648961
where:
bonds (distance) C4'-P energy: -24.454
bonds (distance) P-C4' energy: -24.239
flat angles C4'-P-C4' energy: -32.602
flat angles P-C4'-P energy: -13.438
tors. eta vs tors. theta energy: -38.915
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: 10, replica: 9
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -436.211369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.211369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.655532 (E_RNA)
where:
Base-Base interactions energy: -314.510
where: short stacking energy: -112.679
Base-Backbone interact. energy: -1.887
local terms energy: -121.258786
where:
bonds (distance) C4'-P energy: -15.420
bonds (distance) P-C4' energy: -33.599
flat angles C4'-P-C4' energy: -25.639
flat angles P-C4'-P energy: -16.729
tors. eta vs tors. theta energy: -29.872
Dist. restrs. and SS energy: 1.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -549.071752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.071752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.489255 (E_RNA)
where:
Base-Base interactions energy: -393.588
where: short stacking energy: -152.534
Base-Backbone interact. energy: -0.240
local terms energy: -155.661469
where:
bonds (distance) C4'-P energy: -25.064
bonds (distance) P-C4' energy: -31.885
flat angles C4'-P-C4' energy: -29.158
flat angles P-C4'-P energy: -20.579
tors. eta vs tors. theta energy: -48.975
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -553.084709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.084709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.150871 (E_RNA)
where:
Base-Base interactions energy: -392.115
where: short stacking energy: -153.485
Base-Backbone interact. energy: -0.004
local terms energy: -161.031679
where:
bonds (distance) C4'-P energy: -28.714
bonds (distance) P-C4' energy: -26.274
flat angles C4'-P-C4' energy: -34.195
flat angles P-C4'-P energy: -21.934
tors. eta vs tors. theta energy: -49.915
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: 3, replica: 7
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -539.644247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.644247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.009801 (E_RNA)
where:
Base-Base interactions energy: -387.216
where: short stacking energy: -155.113
Base-Backbone interact. energy: -0.189
local terms energy: -152.990651
where:
bonds (distance) C4'-P energy: -23.005
bonds (distance) P-C4' energy: -28.396
flat angles C4'-P-C4' energy: -31.226
flat angles P-C4'-P energy: -22.894
tors. eta vs tors. theta energy: -47.470
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -538.749975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.749975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.978503 (E_RNA)
where:
Base-Base interactions energy: -382.785
where: short stacking energy: -151.571
Base-Backbone interact. energy: -0.007
local terms energy: -156.186527
where:
bonds (distance) C4'-P energy: -22.694
bonds (distance) P-C4' energy: -29.638
flat angles C4'-P-C4' energy: -30.250
flat angles P-C4'-P energy: -22.382
tors. eta vs tors. theta energy: -51.222
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: 1
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -538.372546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.372546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.747916 (E_RNA)
where:
Base-Base interactions energy: -378.485
where: short stacking energy: -141.188
Base-Backbone interact. energy: -0.066
local terms energy: -160.196939
where:
bonds (distance) C4'-P energy: -31.645
bonds (distance) P-C4' energy: -26.121
flat angles C4'-P-C4' energy: -33.138
flat angles P-C4'-P energy: -22.343
tors. eta vs tors. theta energy: -46.950
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -518.311950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.311950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.532087 (E_RNA)
where:
Base-Base interactions energy: -374.320
where: short stacking energy: -145.223
Base-Backbone interact. energy: -0.001
local terms energy: -144.211320
where:
bonds (distance) C4'-P energy: -19.672
bonds (distance) P-C4' energy: -21.516
flat angles C4'-P-C4' energy: -34.470
flat angles P-C4'-P energy: -24.623
tors. eta vs tors. theta energy: -43.930
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: 330
Temperature: 1.200000
Total energy: -482.680094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.680094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.179597 (E_RNA)
where:
Base-Base interactions energy: -353.785
where: short stacking energy: -134.157
Base-Backbone interact. energy: 4.072
local terms energy: -133.466210
where:
bonds (distance) C4'-P energy: -23.693
bonds (distance) P-C4' energy: -25.278
flat angles C4'-P-C4' energy: -26.623
flat angles P-C4'-P energy: -18.158
tors. eta vs tors. theta energy: -39.715
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -511.446419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.446419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.705932 (E_RNA)
where:
Base-Base interactions energy: -368.658
where: short stacking energy: -139.533
Base-Backbone interact. energy: -0.591
local terms energy: -142.456598
where:
bonds (distance) C4'-P energy: -28.196
bonds (distance) P-C4' energy: -21.364
flat angles C4'-P-C4' energy: -26.506
flat angles P-C4'-P energy: -19.951
tors. eta vs tors. theta energy: -46.439
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: 9, replica: 4
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -487.132750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.132750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.275207 (E_RNA)
where:
Base-Base interactions energy: -351.474
where: short stacking energy: -130.285
Base-Backbone interact. energy: -0.005
local terms energy: -135.796196
where:
bonds (distance) C4'-P energy: -18.815
bonds (distance) P-C4' energy: -25.721
flat angles C4'-P-C4' energy: -30.328
flat angles P-C4'-P energy: -17.641
tors. eta vs tors. theta energy: -43.291
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: 10, replica: 9
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -450.270660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.270660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.095807 (E_RNA)
where:
Base-Base interactions energy: -322.580
where: short stacking energy: -116.740
Base-Backbone interact. energy: 0.483
local terms energy: -128.998772
where:
bonds (distance) C4'-P energy: -28.409
bonds (distance) P-C4' energy: -28.173
flat angles C4'-P-C4' energy: -21.277
flat angles P-C4'-P energy: -15.666
tors. eta vs tors. theta energy: -35.475
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: 1, replica: 5
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -561.059298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.059298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.147368 (E_RNA)
where:
Base-Base interactions energy: -399.541
where: short stacking energy: -149.008
Base-Backbone interact. energy: -0.006
local terms energy: -161.600329
where:
bonds (distance) C4'-P energy: -28.082
bonds (distance) P-C4' energy: -29.686
flat angles C4'-P-C4' energy: -31.085
flat angles P-C4'-P energy: -24.385
tors. eta vs tors. theta energy: -48.362
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: 2, replica: 10
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -557.569039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.569039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.917931 (E_RNA)
where:
Base-Base interactions energy: -394.838
where: short stacking energy: -156.467
Base-Backbone interact. energy: -0.002
local terms energy: -163.077998
where:
bonds (distance) C4'-P energy: -26.161
bonds (distance) P-C4' energy: -24.572
flat angles C4'-P-C4' energy: -36.166
flat angles P-C4'-P energy: -25.551
tors. eta vs tors. theta energy: -50.628
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: 7
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -536.903210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.903210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.179833 (E_RNA)
where:
Base-Base interactions energy: -385.750
where: short stacking energy: -146.219
Base-Backbone interact. energy: -0.002
local terms energy: -151.427154
where:
bonds (distance) C4'-P energy: -27.026
bonds (distance) P-C4' energy: -22.389
flat angles C4'-P-C4' energy: -31.268
flat angles P-C4'-P energy: -23.175
tors. eta vs tors. theta energy: -47.570
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: 1
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -533.275050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.275050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.470707 (E_RNA)
where:
Base-Base interactions energy: -383.005
where: short stacking energy: -147.843
Base-Backbone interact. energy: -0.621
local terms energy: -149.845157
where:
bonds (distance) C4'-P energy: -25.345
bonds (distance) P-C4' energy: -32.947
flat angles C4'-P-C4' energy: -24.330
flat angles P-C4'-P energy: -21.795
tors. eta vs tors. theta energy: -45.428
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: 2
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -522.333767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.333767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.673453 (E_RNA)
where:
Base-Base interactions energy: -378.566
where: short stacking energy: -147.521
Base-Backbone interact. energy: -0.004
local terms energy: -144.103541
where:
bonds (distance) C4'-P energy: -20.720
bonds (distance) P-C4' energy: -24.875
flat angles C4'-P-C4' energy: -27.888
flat angles P-C4'-P energy: -25.033
tors. eta vs tors. theta energy: -45.587
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: 6, replica: 8
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -508.557174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.557174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.750781 (E_RNA)
where:
Base-Base interactions energy: -369.266
where: short stacking energy: -133.501
Base-Backbone interact. energy: 0.156
local terms energy: -139.767570
where:
bonds (distance) C4'-P energy: -26.596
bonds (distance) P-C4' energy: -23.875
flat angles C4'-P-C4' energy: -29.816
flat angles P-C4'-P energy: -20.010
tors. eta vs tors. theta energy: -39.471
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -515.101997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.101997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.200974 (E_RNA)
where:
Base-Base interactions energy: -375.330
where: short stacking energy: -147.624
Base-Backbone interact. energy: -0.002
local terms energy: -140.273842
where:
bonds (distance) C4'-P energy: -25.509
bonds (distance) P-C4' energy: -24.316
flat angles C4'-P-C4' energy: -29.291
flat angles P-C4'-P energy: -15.912
tors. eta vs tors. theta energy: -45.246
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -491.718601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.718601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.137647 (E_RNA)
where:
Base-Base interactions energy: -358.518
where: short stacking energy: -129.221
Base-Backbone interact. energy: -0.087
local terms energy: -133.532879
where:
bonds (distance) C4'-P energy: -22.902
bonds (distance) P-C4' energy: -19.642
flat angles C4'-P-C4' energy: -28.562
flat angles P-C4'-P energy: -20.694
tors. eta vs tors. theta energy: -41.733
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: 3
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -516.966244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.966244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.239981 (E_RNA)
where:
Base-Base interactions energy: -374.605
where: short stacking energy: -139.537
Base-Backbone interact. energy: -0.000
local terms energy: -142.720933
where:
bonds (distance) C4'-P energy: -22.338
bonds (distance) P-C4' energy: -23.078
flat angles C4'-P-C4' energy: -28.911
flat angles P-C4'-P energy: -22.858
tors. eta vs tors. theta energy: -45.536
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -441.081207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.081207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.633255 (E_RNA)
where:
Base-Base interactions energy: -316.914
where: short stacking energy: -111.263
Base-Backbone interact. energy: 0.550
local terms energy: -125.270009
where:
bonds (distance) C4'-P energy: -24.495
bonds (distance) P-C4' energy: -22.482
flat angles C4'-P-C4' energy: -21.786
flat angles P-C4'-P energy: -18.883
tors. eta vs tors. theta energy: -37.625
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: 1, replica: 10
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -557.166488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.166488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.392890 (E_RNA)
where:
Base-Base interactions energy: -392.432
where: short stacking energy: -152.271
Base-Backbone interact. energy: -0.000
local terms energy: -164.960328
where:
bonds (distance) C4'-P energy: -30.635
bonds (distance) P-C4' energy: -30.254
flat angles C4'-P-C4' energy: -32.902
flat angles P-C4'-P energy: -21.567
tors. eta vs tors. theta energy: -49.602
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: 5
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -547.955309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.955309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.036614 (E_RNA)
where:
Base-Base interactions energy: -391.702
where: short stacking energy: -152.343
Base-Backbone interact. energy: -0.042
local terms energy: -156.388402
where:
bonds (distance) C4'-P energy: -23.714
bonds (distance) P-C4' energy: -31.865
flat angles C4'-P-C4' energy: -31.732
flat angles P-C4'-P energy: -22.732
tors. eta vs tors. theta energy: -46.346
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -545.664737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.664737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.912558 (E_RNA)
where:
Base-Base interactions energy: -387.762
where: short stacking energy: -152.018
Base-Backbone interact. energy: 0.099
local terms energy: -158.250325
where:
bonds (distance) C4'-P energy: -30.337
bonds (distance) P-C4' energy: -26.004
flat angles C4'-P-C4' energy: -29.706
flat angles P-C4'-P energy: -23.705
tors. eta vs tors. theta energy: -48.498
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: 4, replica: 1
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -528.195237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.195237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.476283 (E_RNA)
where:
Base-Base interactions energy: -374.417
where: short stacking energy: -139.109
Base-Backbone interact. energy: -0.015
local terms energy: -154.044525
where:
bonds (distance) C4'-P energy: -29.878
bonds (distance) P-C4' energy: -22.138
flat angles C4'-P-C4' energy: -32.187
flat angles P-C4'-P energy: -22.385
tors. eta vs tors. theta energy: -47.457
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: 5, replica: 2
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -531.660020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.660020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.930702 (E_RNA)
where:
Base-Base interactions energy: -386.456
where: short stacking energy: -151.931
Base-Backbone interact. energy: -0.305
local terms energy: -145.169229
where:
bonds (distance) C4'-P energy: -17.020
bonds (distance) P-C4' energy: -26.647
flat angles C4'-P-C4' energy: -30.482
flat angles P-C4'-P energy: -21.837
tors. eta vs tors. theta energy: -49.183
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: 8
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -512.276231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.276231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.093442 (E_RNA)
where:
Base-Base interactions energy: -359.873
where: short stacking energy: -138.263
Base-Backbone interact. energy: -0.096
local terms energy: -153.763452
where:
bonds (distance) C4'-P energy: -27.468
bonds (distance) P-C4' energy: -25.708
flat angles C4'-P-C4' energy: -28.829
flat angles P-C4'-P energy: -24.509
tors. eta vs tors. theta energy: -47.249
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -510.639903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.639903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.025555 (E_RNA)
where:
Base-Base interactions energy: -357.368
where: short stacking energy: -136.559
Base-Backbone interact. energy: -0.361
local terms energy: -153.296814
where:
bonds (distance) C4'-P energy: -23.055
bonds (distance) P-C4' energy: -31.972
flat angles C4'-P-C4' energy: -29.084
flat angles P-C4'-P energy: -24.655
tors. eta vs tors. theta energy: -44.532
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: 8, replica: 6
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -517.209819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.209819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.360905 (E_RNA)
where:
Base-Base interactions energy: -374.344
where: short stacking energy: -141.613
Base-Backbone interact. energy: -0.242
local terms energy: -142.774046
where:
bonds (distance) C4'-P energy: -19.811
bonds (distance) P-C4' energy: -23.698
flat angles C4'-P-C4' energy: -30.786
flat angles P-C4'-P energy: -19.471
tors. eta vs tors. theta energy: -49.008
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: 9, replica: 3
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -478.595928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.595928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.300471 (E_RNA)
where:
Base-Base interactions energy: -341.876
where: short stacking energy: -128.903
Base-Backbone interact. energy: -0.001
local terms energy: -137.606981
where:
bonds (distance) C4'-P energy: -20.716
bonds (distance) P-C4' energy: -28.520
flat angles C4'-P-C4' energy: -25.399
flat angles P-C4'-P energy: -20.728
tors. eta vs tors. theta energy: -42.244
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -420.404327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.404327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.331258 (E_RNA)
where:
Base-Base interactions energy: -309.498
where: short stacking energy: -109.419
Base-Backbone interact. energy: -0.233
local terms energy: -113.600115
where:
bonds (distance) C4'-P energy: -24.743
bonds (distance) P-C4' energy: -21.202
flat angles C4'-P-C4' energy: -28.219
flat angles P-C4'-P energy: -9.310
tors. eta vs tors. theta energy: -30.126
Dist. restrs. and SS energy: 2.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -552.495638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.495638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.898967 (E_RNA)
where:
Base-Base interactions energy: -396.028
where: short stacking energy: -157.373
Base-Backbone interact. energy: -0.157
local terms energy: -156.836405
where:
bonds (distance) C4'-P energy: -30.032
bonds (distance) P-C4' energy: -25.616
flat angles C4'-P-C4' energy: -31.334
flat angles P-C4'-P energy: -21.414
tors. eta vs tors. theta energy: -48.441
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -550.638507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.638507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.819791 (E_RNA)
where:
Base-Base interactions energy: -399.987
where: short stacking energy: -158.634
Base-Backbone interact. energy: -0.042
local terms energy: -150.790614
where:
bonds (distance) C4'-P energy: -20.271
bonds (distance) P-C4' energy: -24.477
flat angles C4'-P-C4' energy: -28.311
flat angles P-C4'-P energy: -29.302
tors. eta vs tors. theta energy: -48.429
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: 3, replica: 5
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -541.786381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.786381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.304523 (E_RNA)
where:
Base-Base interactions energy: -387.907
where: short stacking energy: -148.563
Base-Backbone interact. energy: -0.168
local terms energy: -156.307764
where:
bonds (distance) C4'-P energy: -26.417
bonds (distance) P-C4' energy: -26.602
flat angles C4'-P-C4' energy: -31.307
flat angles P-C4'-P energy: -23.152
tors. eta vs tors. theta energy: -48.831
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.079 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -529.599876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.599876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.737865 (E_RNA)
where:
Base-Base interactions energy: -381.149
where: short stacking energy: -146.518
Base-Backbone interact. energy: -0.108
local terms energy: -148.480170
where:
bonds (distance) C4'-P energy: -28.403
bonds (distance) P-C4' energy: -29.967
flat angles C4'-P-C4' energy: -24.848
flat angles P-C4'-P energy: -15.575
tors. eta vs tors. theta energy: -49.687
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: 1
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -511.094498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.094498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.452488 (E_RNA)
where:
Base-Base interactions energy: -366.454
where: short stacking energy: -137.156
Base-Backbone interact. energy: -0.396
local terms energy: -144.601659
where:
bonds (distance) C4'-P energy: -21.868
bonds (distance) P-C4' energy: -31.104
flat angles C4'-P-C4' energy: -27.768
flat angles P-C4'-P energy: -19.253
tors. eta vs tors. theta energy: -44.608
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: 6, replica: 4
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -522.900725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.900725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.335799 (E_RNA)
where:
Base-Base interactions energy: -374.188
where: short stacking energy: -144.105
Base-Backbone interact. energy: -0.183
local terms energy: -148.964514
where:
bonds (distance) C4'-P energy: -25.969
bonds (distance) P-C4' energy: -28.499
flat angles C4'-P-C4' energy: -27.864
flat angles P-C4'-P energy: -20.784
tors. eta vs tors. theta energy: -45.849
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: 8
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -503.567271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.567271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.445127 (E_RNA)
where:
Base-Base interactions energy: -366.891
where: short stacking energy: -143.499
Base-Backbone interact. energy: -0.187
local terms energy: -140.366710
where:
bonds (distance) C4'-P energy: -25.358
bonds (distance) P-C4' energy: -25.799
flat angles C4'-P-C4' energy: -25.678
flat angles P-C4'-P energy: -20.120
tors. eta vs tors. theta energy: -43.411
Dist. restrs. and SS energy: 3.878 (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: 3
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -482.398838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.398838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.803245 (E_RNA)
where:
Base-Base interactions energy: -338.675
where: short stacking energy: -125.152
Base-Backbone interact. energy: -0.036
local terms energy: -144.092790
where:
bonds (distance) C4'-P energy: -23.847
bonds (distance) P-C4' energy: -29.399
flat angles C4'-P-C4' energy: -29.051
flat angles P-C4'-P energy: -17.315
tors. eta vs tors. theta energy: -44.481
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: 9, replica: 6
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -491.028637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.028637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.380885 (E_RNA)
where:
Base-Base interactions energy: -355.805
where: short stacking energy: -132.862
Base-Backbone interact. energy: -0.001
local terms energy: -135.574606
where:
bonds (distance) C4'-P energy: -13.929
bonds (distance) P-C4' energy: -21.570
flat angles C4'-P-C4' energy: -32.392
flat angles P-C4'-P energy: -20.885
tors. eta vs tors. theta energy: -46.798
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: 10, replica: 9
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -435.441210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.441210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.742334 (E_RNA)
where:
Base-Base interactions energy: -318.526
where: short stacking energy: -115.489
Base-Backbone interact. energy: -0.350
local terms energy: -117.866399
where:
bonds (distance) C4'-P energy: -26.050
bonds (distance) P-C4' energy: -10.373
flat angles C4'-P-C4' energy: -30.542
flat angles P-C4'-P energy: -17.556
tors. eta vs tors. theta energy: -33.345
Dist. restrs. and SS energy: 1.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -561.810707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.810707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.918577 (E_RNA)
where:
Base-Base interactions energy: -398.691
where: short stacking energy: -156.340
Base-Backbone interact. energy: -0.011
local terms energy: -164.096893
where:
bonds (distance) C4'-P energy: -29.012
bonds (distance) P-C4' energy: -23.839
flat angles C4'-P-C4' energy: -33.774
flat angles P-C4'-P energy: -28.095
tors. eta vs tors. theta energy: -49.377
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -553.793592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.793592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.871050 (E_RNA)
where:
Base-Base interactions energy: -389.545
where: short stacking energy: -151.728
Base-Backbone interact. energy: -0.004
local terms energy: -164.321488
where:
bonds (distance) C4'-P energy: -28.727
bonds (distance) P-C4' energy: -29.807
flat angles C4'-P-C4' energy: -31.269
flat angles P-C4'-P energy: -25.182
tors. eta vs tors. theta energy: -49.337
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -537.146672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.146672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.476473 (E_RNA)
where:
Base-Base interactions energy: -393.828
where: short stacking energy: -151.669
Base-Backbone interact. energy: -0.000
local terms energy: -145.581434
where:
bonds (distance) C4'-P energy: -12.685
bonds (distance) P-C4' energy: -24.880
flat angles C4'-P-C4' energy: -35.136
flat angles P-C4'-P energy: -24.816
tors. eta vs tors. theta energy: -48.064
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -531.846820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.846820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.040175 (E_RNA)
where:
Base-Base interactions energy: -378.284
where: short stacking energy: -145.962
Base-Backbone interact. energy: -0.193
local terms energy: -153.563323
where:
bonds (distance) C4'-P energy: -27.556
bonds (distance) P-C4' energy: -26.733
flat angles C4'-P-C4' energy: -33.015
flat angles P-C4'-P energy: -22.505
tors. eta vs tors. theta energy: -43.754
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: 5, replica: 4
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -528.509377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.509377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.682415 (E_RNA)
where:
Base-Base interactions energy: -378.321
where: short stacking energy: -140.693
Base-Backbone interact. energy: -0.169
local terms energy: -150.191903
where:
bonds (distance) C4'-P energy: -26.852
bonds (distance) P-C4' energy: -25.929
flat angles C4'-P-C4' energy: -29.276
flat angles P-C4'-P energy: -22.766
tors. eta vs tors. theta energy: -45.369
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: 6, replica: 1
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -517.460593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.460593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.606346 (E_RNA)
where:
Base-Base interactions energy: -373.396
where: short stacking energy: -143.429
Base-Backbone interact. energy: -0.420
local terms energy: -143.789744
where:
bonds (distance) C4'-P energy: -26.029
bonds (distance) P-C4' energy: -19.055
flat angles C4'-P-C4' energy: -32.070
flat angles P-C4'-P energy: -21.300
tors. eta vs tors. theta energy: -45.336
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -502.355257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.355257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.832520 (E_RNA)
where:
Base-Base interactions energy: -357.837
where: short stacking energy: -143.150
Base-Backbone interact. energy: -0.001
local terms energy: -145.855426
where:
bonds (distance) C4'-P energy: -22.022
bonds (distance) P-C4' energy: -26.119
flat angles C4'-P-C4' energy: -31.290
flat angles P-C4'-P energy: -21.239
tors. eta vs tors. theta energy: -45.186
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -508.942889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.942889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.172699 (E_RNA)
where:
Base-Base interactions energy: -375.919
where: short stacking energy: -145.664
Base-Backbone interact. energy: 0.187
local terms energy: -133.440682
where:
bonds (distance) C4'-P energy: -7.288
bonds (distance) P-C4' energy: -33.329
flat angles C4'-P-C4' energy: -28.420
flat angles P-C4'-P energy: -18.400
tors. eta vs tors. theta energy: -46.004
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: 6
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -493.940650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.940650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.210760 (E_RNA)
where:
Base-Base interactions energy: -367.576
where: short stacking energy: -143.258
Base-Backbone interact. energy: -0.295
local terms energy: -126.438815
where:
bonds (distance) C4'-P energy: -17.343
bonds (distance) P-C4' energy: -22.506
flat angles C4'-P-C4' energy: -22.004
flat angles P-C4'-P energy: -18.574
tors. eta vs tors. theta energy: -46.012
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -440.034437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.034437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.696639 (E_RNA)
where:
Base-Base interactions energy: -302.973
where: short stacking energy: -108.151
Base-Backbone interact. energy: -0.604
local terms energy: -140.119778
where:
bonds (distance) C4'-P energy: -22.918
bonds (distance) P-C4' energy: -29.696
flat angles C4'-P-C4' energy: -30.382
flat angles P-C4'-P energy: -21.456
tors. eta vs tors. theta energy: -35.667
Dist. restrs. and SS energy: 3.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -556.870928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.870928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.312186 (E_RNA)
where:
Base-Base interactions energy: -392.168
where: short stacking energy: -150.840
Base-Backbone interact. energy: -0.048
local terms energy: -165.273743
where:
bonds (distance) C4'-P energy: -27.993
bonds (distance) P-C4' energy: -30.661
flat angles C4'-P-C4' energy: -33.943
flat angles P-C4'-P energy: -22.597
tors. eta vs tors. theta energy: -50.079
Dist. restrs. and SS energy: 0.441 (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: 5
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -546.475233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.475233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.522513 (E_RNA)
where:
Base-Base interactions energy: -388.821
where: short stacking energy: -155.441
Base-Backbone interact. energy: -0.142
local terms energy: -158.485746
where:
bonds (distance) C4'-P energy: -28.107
bonds (distance) P-C4' energy: -26.975
flat angles C4'-P-C4' energy: -29.196
flat angles P-C4'-P energy: -23.960
tors. eta vs tors. theta energy: -50.248
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -542.934933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.934933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.278594 (E_RNA)
where:
Base-Base interactions energy: -386.329
where: short stacking energy: -147.982
Base-Backbone interact. energy: -0.002
local terms energy: -157.705668
where:
bonds (distance) C4'-P energy: -27.988
bonds (distance) P-C4' energy: -26.987
flat angles C4'-P-C4' energy: -33.244
flat angles P-C4'-P energy: -20.425
tors. eta vs tors. theta energy: -49.063
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -535.901153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.901153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.358697 (E_RNA)
where:
Base-Base interactions energy: -377.941
where: short stacking energy: -146.541
Base-Backbone interact. energy: -0.110
local terms energy: -158.307662
where:
bonds (distance) C4'-P energy: -27.948
bonds (distance) P-C4' energy: -29.609
flat angles C4'-P-C4' energy: -30.495
flat angles P-C4'-P energy: -26.833
tors. eta vs tors. theta energy: -43.423
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -529.982566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.982566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.207836 (E_RNA)
where:
Base-Base interactions energy: -375.365
where: short stacking energy: -145.569
Base-Backbone interact. energy: -0.002
local terms energy: -154.841077
where:
bonds (distance) C4'-P energy: -27.712
bonds (distance) P-C4' energy: -31.253
flat angles C4'-P-C4' energy: -30.004
flat angles P-C4'-P energy: -20.251
tors. eta vs tors. theta energy: -45.620
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: 6, replica: 8
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -511.594187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.594187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.933441 (E_RNA)
where:
Base-Base interactions energy: -364.571
where: short stacking energy: -142.959
Base-Backbone interact. energy: -0.069
local terms energy: -147.293369
where:
bonds (distance) C4'-P energy: -25.035
bonds (distance) P-C4' energy: -27.826
flat angles C4'-P-C4' energy: -29.711
flat angles P-C4'-P energy: -20.814
tors. eta vs tors. theta energy: -43.908
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: 335
Temperature: 1.200000
Total energy: -509.216722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.216722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.429036 (E_RNA)
where:
Base-Base interactions energy: -368.986
where: short stacking energy: -141.564
Base-Backbone interact. energy: -0.032
local terms energy: -140.411525
where:
bonds (distance) C4'-P energy: -25.323
bonds (distance) P-C4' energy: -17.911
flat angles C4'-P-C4' energy: -31.114
flat angles P-C4'-P energy: -18.405
tors. eta vs tors. theta energy: -47.659
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: 6
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -493.311431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.311431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.683885 (E_RNA)
where:
Base-Base interactions energy: -357.970
where: short stacking energy: -134.760
Base-Backbone interact. energy: 0.200
local terms energy: -135.913586
where:
bonds (distance) C4'-P energy: -16.832
bonds (distance) P-C4' energy: -24.703
flat angles C4'-P-C4' energy: -28.249
flat angles P-C4'-P energy: -22.219
tors. eta vs tors. theta energy: -43.910
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: 9, replica: 3
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -487.142280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.142280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.367155 (E_RNA)
where:
Base-Base interactions energy: -357.720
where: short stacking energy: -134.368
Base-Backbone interact. energy: -0.001
local terms energy: -129.646110
where:
bonds (distance) C4'-P energy: -26.618
bonds (distance) P-C4' energy: -10.035
flat angles C4'-P-C4' energy: -28.968
flat angles P-C4'-P energy: -21.458
tors. eta vs tors. theta energy: -42.567
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: 9
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -432.089039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.089039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.699488 (E_RNA)
where:
Base-Base interactions energy: -330.271
where: short stacking energy: -124.922
Base-Backbone interact. energy: 4.199
local terms energy: -106.627836
where:
bonds (distance) C4'-P energy: -16.319
bonds (distance) P-C4' energy: -10.809
flat angles C4'-P-C4' energy: -32.549
flat angles P-C4'-P energy: -10.620
tors. eta vs tors. theta energy: -36.331
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: 1, replica: 7
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -552.640834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.640834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.906779 (E_RNA)
where:
Base-Base interactions energy: -390.743
where: short stacking energy: -149.180
Base-Backbone interact. energy: -0.001
local terms energy: -162.162178
where:
bonds (distance) C4'-P energy: -25.792
bonds (distance) P-C4' energy: -31.066
flat angles C4'-P-C4' energy: -31.817
flat angles P-C4'-P energy: -22.670
tors. eta vs tors. theta energy: -50.817
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -553.715264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.715264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.044110 (E_RNA)
where:
Base-Base interactions energy: -388.968
where: short stacking energy: -153.847
Base-Backbone interact. energy: -0.925
local terms energy: -164.302050
where:
bonds (distance) C4'-P energy: -29.095
bonds (distance) P-C4' energy: -32.862
flat angles C4'-P-C4' energy: -29.389
flat angles P-C4'-P energy: -21.759
tors. eta vs tors. theta energy: -51.198
Dist. restrs. and SS energy: 0.329 (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: 2
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -552.375432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.375432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.492685 (E_RNA)
where:
Base-Base interactions energy: -394.503
where: short stacking energy: -156.294
Base-Backbone interact. energy: -0.002
local terms energy: -157.987051
where:
bonds (distance) C4'-P energy: -26.239
bonds (distance) P-C4' energy: -25.577
flat angles C4'-P-C4' energy: -34.000
flat angles P-C4'-P energy: -22.748
tors. eta vs tors. theta energy: -49.423
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: 4, replica: 10
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -541.286874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.286874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.460658 (E_RNA)
where:
Base-Base interactions energy: -384.693
where: short stacking energy: -152.602
Base-Backbone interact. energy: -0.005
local terms energy: -156.762164
where:
bonds (distance) C4'-P energy: -26.994
bonds (distance) P-C4' energy: -28.288
flat angles C4'-P-C4' energy: -30.434
flat angles P-C4'-P energy: -23.040
tors. eta vs tors. theta energy: -48.006
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: 5, replica: 8
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -504.736279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.736279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.023049 (E_RNA)
where:
Base-Base interactions energy: -364.656
where: short stacking energy: -136.307
Base-Backbone interact. energy: -0.217
local terms energy: -141.734887
where:
bonds (distance) C4'-P energy: -22.604
bonds (distance) P-C4' energy: -22.908
flat angles C4'-P-C4' energy: -31.433
flat angles P-C4'-P energy: -19.035
tors. eta vs tors. theta energy: -45.753
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -517.163832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.163832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.421054 (E_RNA)
where:
Base-Base interactions energy: -379.570
where: short stacking energy: -145.902
Base-Backbone interact. energy: -0.002
local terms energy: -137.849350
where:
bonds (distance) C4'-P energy: -24.106
bonds (distance) P-C4' energy: -19.960
flat angles C4'-P-C4' energy: -28.237
flat angles P-C4'-P energy: -21.983
tors. eta vs tors. theta energy: -43.563
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: 7, replica: 1
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -518.109498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.109498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.411043 (E_RNA)
where:
Base-Base interactions energy: -381.172
where: short stacking energy: -143.376
Base-Backbone interact. energy: -0.002
local terms energy: -137.238004
where:
bonds (distance) C4'-P energy: -24.716
bonds (distance) P-C4' energy: -21.920
flat angles C4'-P-C4' energy: -25.531
flat angles P-C4'-P energy: -19.825
tors. eta vs tors. theta energy: -45.246
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: 8, replica: 6
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -487.035044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.035044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.370596 (E_RNA)
where:
Base-Base interactions energy: -348.315
where: short stacking energy: -125.324
Base-Backbone interact. energy: -1.077
local terms energy: -137.978790
where:
bonds (distance) C4'-P energy: -28.562
bonds (distance) P-C4' energy: -24.315
flat angles C4'-P-C4' energy: -25.891
flat angles P-C4'-P energy: -21.690
tors. eta vs tors. theta energy: -37.520
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: 3
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -489.646439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.646439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.031999 (E_RNA)
where:
Base-Base interactions energy: -351.984
where: short stacking energy: -130.342
Base-Backbone interact. energy: -0.069
local terms energy: -137.979303
where:
bonds (distance) C4'-P energy: -25.121
bonds (distance) P-C4' energy: -26.134
flat angles C4'-P-C4' energy: -24.500
flat angles P-C4'-P energy: -22.640
tors. eta vs tors. theta energy: -39.584
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: 10, replica: 9
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -428.756275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.756275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.257052 (E_RNA)
where:
Base-Base interactions energy: -324.272
where: short stacking energy: -118.191
Base-Backbone interact. energy: -0.240
local terms energy: -104.744875
where:
bonds (distance) C4'-P energy: -14.361
bonds (distance) P-C4' energy: -15.885
flat angles C4'-P-C4' energy: -28.219
flat angles P-C4'-P energy: -18.275
tors. eta vs tors. theta energy: -28.005
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: 1, replica: 7
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -544.130088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.130088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.183467 (E_RNA)
where:
Base-Base interactions energy: -382.569
where: short stacking energy: -140.128
Base-Backbone interact. energy: -0.032
local terms energy: -161.582835
where:
bonds (distance) C4'-P energy: -28.417
bonds (distance) P-C4' energy: -31.083
flat angles C4'-P-C4' energy: -31.824
flat angles P-C4'-P energy: -24.247
tors. eta vs tors. theta energy: -46.012
Dist. restrs. and SS energy: 0.053 (S_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: -544.391588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.391588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.155965 (E_RNA)
where:
Base-Base interactions energy: -390.129
where: short stacking energy: -152.534
Base-Backbone interact. energy: -0.002
local terms energy: -155.024940
where:
bonds (distance) C4'-P energy: -23.822
bonds (distance) P-C4' energy: -27.877
flat angles C4'-P-C4' energy: -32.321
flat angles P-C4'-P energy: -23.761
tors. eta vs tors. theta energy: -47.244
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -537.684821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.684821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.163752 (E_RNA)
where:
Base-Base interactions energy: -377.286
where: short stacking energy: -139.202
Base-Backbone interact. energy: -0.912
local terms energy: -159.965185
where:
bonds (distance) C4'-P energy: -32.143
bonds (distance) P-C4' energy: -29.050
flat angles C4'-P-C4' energy: -29.874
flat angles P-C4'-P energy: -21.384
tors. eta vs tors. theta energy: -47.514
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -525.340378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.340378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.138403 (E_RNA)
where:
Base-Base interactions energy: -374.157
where: short stacking energy: -147.867
Base-Backbone interact. energy: -0.103
local terms energy: -152.094826
where:
bonds (distance) C4'-P energy: -24.961
bonds (distance) P-C4' energy: -26.431
flat angles C4'-P-C4' energy: -29.403
flat angles P-C4'-P energy: -24.379
tors. eta vs tors. theta energy: -46.921
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -521.944677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.944677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.507152 (E_RNA)
where:
Base-Base interactions energy: -379.470
where: short stacking energy: -147.841
Base-Backbone interact. energy: -0.005
local terms energy: -143.032109
where:
bonds (distance) C4'-P energy: -20.979
bonds (distance) P-C4' energy: -21.740
flat angles C4'-P-C4' energy: -28.629
flat angles P-C4'-P energy: -23.971
tors. eta vs tors. theta energy: -47.714
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -516.691008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.691008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.358411 (E_RNA)
where:
Base-Base interactions energy: -365.785
where: short stacking energy: -139.020
Base-Backbone interact. energy: -0.173
local terms energy: -151.401219
where:
bonds (distance) C4'-P energy: -28.319
bonds (distance) P-C4' energy: -33.366
flat angles C4'-P-C4' energy: -24.506
flat angles P-C4'-P energy: -20.691
tors. eta vs tors. theta energy: -44.519
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -503.464502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.464502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.609949 (E_RNA)
where:
Base-Base interactions energy: -362.279
where: short stacking energy: -137.818
Base-Backbone interact. energy: -0.011
local terms energy: -141.652155
where:
bonds (distance) C4'-P energy: -19.986
bonds (distance) P-C4' energy: -25.861
flat angles C4'-P-C4' energy: -28.268
flat angles P-C4'-P energy: -21.399
tors. eta vs tors. theta energy: -46.139
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -500.524994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.524994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.888163 (E_RNA)
where:
Base-Base interactions energy: -372.332
where: short stacking energy: -141.781
Base-Backbone interact. energy: -0.030
local terms energy: -128.526907
where:
bonds (distance) C4'-P energy: -16.264
bonds (distance) P-C4' energy: -24.865
flat angles C4'-P-C4' energy: -29.556
flat angles P-C4'-P energy: -13.266
tors. eta vs tors. theta energy: -44.575
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: 9, replica: 3
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -473.459642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.459642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.720827 (E_RNA)
where:
Base-Base interactions energy: -340.381
where: short stacking energy: -123.388
Base-Backbone interact. energy: 0.037
local terms energy: -134.376716
where:
bonds (distance) C4'-P energy: -25.009
bonds (distance) P-C4' energy: -27.188
flat angles C4'-P-C4' energy: -28.888
flat angles P-C4'-P energy: -19.110
tors. eta vs tors. theta energy: -34.182
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -420.791203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.791203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.432557 (E_RNA)
where:
Base-Base interactions energy: -303.463
where: short stacking energy: -111.255
Base-Backbone interact. energy: 0.335
local terms energy: -120.304069
where:
bonds (distance) C4'-P energy: -26.296
bonds (distance) P-C4' energy: -26.467
flat angles C4'-P-C4' energy: -19.211
flat angles P-C4'-P energy: -15.387
tors. eta vs tors. theta energy: -32.943
Dist. restrs. and SS energy: 2.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -557.227533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.227533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.264314 (E_RNA)
where:
Base-Base interactions energy: -397.983
where: short stacking energy: -152.573
Base-Backbone interact. energy: -0.023
local terms energy: -161.418173
where:
bonds (distance) C4'-P energy: -22.541
bonds (distance) P-C4' energy: -33.089
flat angles C4'-P-C4' energy: -32.937
flat angles P-C4'-P energy: -21.720
tors. eta vs tors. theta energy: -51.132
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.160 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -539.642050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.642050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.796223 (E_RNA)
where:
Base-Base interactions energy: -380.729
where: short stacking energy: -154.696
Base-Backbone interact. energy: -0.021
local terms energy: -159.045576
where:
bonds (distance) C4'-P energy: -28.015
bonds (distance) P-C4' energy: -26.634
flat angles C4'-P-C4' energy: -33.614
flat angles P-C4'-P energy: -24.184
tors. eta vs tors. theta energy: -46.599
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: 3, replica: 2
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -542.500748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.500748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.578708 (E_RNA)
where:
Base-Base interactions energy: -389.438
where: short stacking energy: -150.295
Base-Backbone interact. energy: -0.576
local terms energy: -152.564980
where:
bonds (distance) C4'-P energy: -27.163
bonds (distance) P-C4' energy: -26.363
flat angles C4'-P-C4' energy: -30.788
flat angles P-C4'-P energy: -20.852
tors. eta vs tors. theta energy: -47.398
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -527.092792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.092792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.497190 (E_RNA)
where:
Base-Base interactions energy: -370.210
where: short stacking energy: -142.528
Base-Backbone interact. energy: -0.295
local terms energy: -156.992129
where:
bonds (distance) C4'-P energy: -27.179
bonds (distance) P-C4' energy: -27.819
flat angles C4'-P-C4' energy: -30.128
flat angles P-C4'-P energy: -23.864
tors. eta vs tors. theta energy: -48.002
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -527.450229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.450229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.776208 (E_RNA)
where:
Base-Base interactions energy: -375.904
where: short stacking energy: -137.753
Base-Backbone interact. energy: -0.001
local terms energy: -153.770981
where:
bonds (distance) C4'-P energy: -28.333
bonds (distance) P-C4' energy: -25.175
flat angles C4'-P-C4' energy: -31.780
flat angles P-C4'-P energy: -24.674
tors. eta vs tors. theta energy: -43.810
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -510.574955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.574955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.685653 (E_RNA)
where:
Base-Base interactions energy: -369.964
where: short stacking energy: -138.556
Base-Backbone interact. energy: -0.366
local terms energy: -140.355785
where:
bonds (distance) C4'-P energy: -26.139
bonds (distance) P-C4' energy: -22.472
flat angles C4'-P-C4' energy: -30.142
flat angles P-C4'-P energy: -15.125
tors. eta vs tors. theta energy: -46.478
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -515.315256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.315256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.967163 (E_RNA)
where:
Base-Base interactions energy: -369.248
where: short stacking energy: -139.354
Base-Backbone interact. energy: -0.005
local terms energy: -146.714239
where:
bonds (distance) C4'-P energy: -19.859
bonds (distance) P-C4' energy: -27.522
flat angles C4'-P-C4' energy: -32.709
flat angles P-C4'-P energy: -20.892
tors. eta vs tors. theta energy: -45.733
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: 8, replica: 1
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -498.273920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.273920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.882262 (E_RNA)
where:
Base-Base interactions energy: -351.352
where: short stacking energy: -137.508
Base-Backbone interact. energy: -0.472
local terms energy: -147.058184
where:
bonds (distance) C4'-P energy: -28.067
bonds (distance) P-C4' energy: -27.922
flat angles C4'-P-C4' energy: -28.201
flat angles P-C4'-P energy: -16.890
tors. eta vs tors. theta energy: -45.978
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -440.771782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.771782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.311228 (E_RNA)
where:
Base-Base interactions energy: -323.560
where: short stacking energy: -118.127
Base-Backbone interact. energy: 0.931
local terms energy: -119.681997
where:
bonds (distance) C4'-P energy: -21.124
bonds (distance) P-C4' energy: -21.043
flat angles C4'-P-C4' energy: -22.601
flat angles P-C4'-P energy: -20.305
tors. eta vs tors. theta energy: -34.608
Dist. restrs. and SS energy: 1.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -479.749425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.749425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.218674 (E_RNA)
where:
Base-Base interactions energy: -338.771
where: short stacking energy: -129.471
Base-Backbone interact. energy: 1.071
local terms energy: -142.518518
where:
bonds (distance) C4'-P energy: -26.227
bonds (distance) P-C4' energy: -30.237
flat angles C4'-P-C4' energy: -21.757
flat angles P-C4'-P energy: -22.255
tors. eta vs tors. theta energy: -42.042
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: 1, replica: 5
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -555.323598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.323598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.445229 (E_RNA)
where:
Base-Base interactions energy: -388.411
where: short stacking energy: -152.403
Base-Backbone interact. energy: -0.302
local terms energy: -167.130108
where:
bonds (distance) C4'-P energy: -30.848
bonds (distance) P-C4' energy: -32.678
flat angles C4'-P-C4' energy: -30.915
flat angles P-C4'-P energy: -23.466
tors. eta vs tors. theta energy: -49.222
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -543.941156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.941156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.138201 (E_RNA)
where:
Base-Base interactions energy: -387.684
where: short stacking energy: -145.181
Base-Backbone interact. energy: -0.009
local terms energy: -156.444606
where:
bonds (distance) C4'-P energy: -23.382
bonds (distance) P-C4' energy: -30.572
flat angles C4'-P-C4' energy: -31.949
flat angles P-C4'-P energy: -26.221
tors. eta vs tors. theta energy: -44.320
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: 2
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -545.568841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.568841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.672311 (E_RNA)
where:
Base-Base interactions energy: -388.350
where: short stacking energy: -153.046
Base-Backbone interact. energy: -0.007
local terms energy: -157.316019
where:
bonds (distance) C4'-P energy: -27.225
bonds (distance) P-C4' energy: -27.778
flat angles C4'-P-C4' energy: -34.256
flat angles P-C4'-P energy: -21.802
tors. eta vs tors. theta energy: -46.256
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -537.261182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.261182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.515364 (E_RNA)
where:
Base-Base interactions energy: -381.699
where: short stacking energy: -145.378
Base-Backbone interact. energy: -0.935
local terms energy: -154.881264
where:
bonds (distance) C4'-P energy: -21.991
bonds (distance) P-C4' energy: -30.315
flat angles C4'-P-C4' energy: -29.530
flat angles P-C4'-P energy: -25.627
tors. eta vs tors. theta energy: -47.419
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -518.293315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.293315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.666759 (E_RNA)
where:
Base-Base interactions energy: -380.706
where: short stacking energy: -141.629
Base-Backbone interact. energy: -0.132
local terms energy: -137.828305
where:
bonds (distance) C4'-P energy: -18.871
bonds (distance) P-C4' energy: -22.831
flat angles C4'-P-C4' energy: -30.662
flat angles P-C4'-P energy: -21.825
tors. eta vs tors. theta energy: -43.640
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: 4
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -500.651864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.651864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.953519 (E_RNA)
where:
Base-Base interactions energy: -356.941
where: short stacking energy: -135.751
Base-Backbone interact. energy: -0.006
local terms energy: -144.006358
where:
bonds (distance) C4'-P energy: -25.780
bonds (distance) P-C4' energy: -26.184
flat angles C4'-P-C4' energy: -30.204
flat angles P-C4'-P energy: -20.762
tors. eta vs tors. theta energy: -41.076
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: 7, replica: 6
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -521.062645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.062645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.489997 (E_RNA)
where:
Base-Base interactions energy: -365.210
where: short stacking energy: -135.685
Base-Backbone interact. energy: -0.108
local terms energy: -156.172468
where:
bonds (distance) C4'-P energy: -26.604
bonds (distance) P-C4' energy: -26.680
flat angles C4'-P-C4' energy: -31.226
flat angles P-C4'-P energy: -22.680
tors. eta vs tors. theta energy: -48.982
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -502.740411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.740411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.045186 (E_RNA)
where:
Base-Base interactions energy: -359.924
where: short stacking energy: -133.838
Base-Backbone interact. energy: -0.648
local terms energy: -144.045514
where:
bonds (distance) C4'-P energy: -21.784
bonds (distance) P-C4' energy: -23.600
flat angles C4'-P-C4' energy: -32.168
flat angles P-C4'-P energy: -20.605
tors. eta vs tors. theta energy: -45.889
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -436.221891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.221891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.802458 (E_RNA)
where:
Base-Base interactions energy: -328.411
where: short stacking energy: -116.657
Base-Backbone interact. energy: 0.532
local terms energy: -108.923390
where:
bonds (distance) C4'-P energy: -16.712
bonds (distance) P-C4' energy: -15.379
flat angles C4'-P-C4' energy: -26.440
flat angles P-C4'-P energy: -18.202
tors. eta vs tors. theta energy: -32.190
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: 10, replica: 3
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -499.341887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.341887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.583053 (E_RNA)
where:
Base-Base interactions energy: -357.057
where: short stacking energy: -134.917
Base-Backbone interact. energy: -0.011
local terms energy: -142.514925
where:
bonds (distance) C4'-P energy: -23.876
bonds (distance) P-C4' energy: -30.046
flat angles C4'-P-C4' energy: -28.146
flat angles P-C4'-P energy: -14.643
tors. eta vs tors. theta energy: -45.804
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: 1, replica: 5
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -561.801587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.801587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.984384 (E_RNA)
where:
Base-Base interactions energy: -398.617
where: short stacking energy: -155.768
Base-Backbone interact. energy: -0.617
local terms energy: -162.750711
where:
bonds (distance) C4'-P energy: -33.215
bonds (distance) P-C4' energy: -28.851
flat angles C4'-P-C4' energy: -26.792
flat angles P-C4'-P energy: -25.409
tors. eta vs tors. theta energy: -48.484
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -544.154375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.154375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.530255 (E_RNA)
where:
Base-Base interactions energy: -379.295
where: short stacking energy: -146.781
Base-Backbone interact. energy: -0.003
local terms energy: -165.231954
where:
bonds (distance) C4'-P energy: -32.589
bonds (distance) P-C4' energy: -27.332
flat angles C4'-P-C4' energy: -29.722
flat angles P-C4'-P energy: -26.607
tors. eta vs tors. theta energy: -48.982
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -544.964123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.964123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.209293 (E_RNA)
where:
Base-Base interactions energy: -384.142
where: short stacking energy: -150.958
Base-Backbone interact. energy: -0.006
local terms energy: -161.061160
where:
bonds (distance) C4'-P energy: -25.979
bonds (distance) P-C4' energy: -29.013
flat angles C4'-P-C4' energy: -34.574
flat angles P-C4'-P energy: -23.691
tors. eta vs tors. theta energy: -47.804
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: 340
Temperature: 1.050000
Total energy: -529.113230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.113230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.418668 (E_RNA)
where:
Base-Base interactions energy: -375.995
where: short stacking energy: -147.462
Base-Backbone interact. energy: -0.063
local terms energy: -153.798640
where:
bonds (distance) C4'-P energy: -30.345
bonds (distance) P-C4' energy: -27.662
flat angles C4'-P-C4' energy: -27.525
flat angles P-C4'-P energy: -21.188
tors. eta vs tors. theta energy: -47.079
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -522.382357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.382357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.737190 (E_RNA)
where:
Base-Base interactions energy: -375.121
where: short stacking energy: -142.211
Base-Backbone interact. energy: -0.220
local terms energy: -147.395839
where:
bonds (distance) C4'-P energy: -19.933
bonds (distance) P-C4' energy: -29.297
flat angles C4'-P-C4' energy: -33.519
flat angles P-C4'-P energy: -17.733
tors. eta vs tors. theta energy: -46.913
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: 6, replica: 8
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -507.350372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.350372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.023197 (E_RNA)
where:
Base-Base interactions energy: -372.396
where: short stacking energy: -142.606
Base-Backbone interact. energy: -0.050
local terms energy: -135.577878
where:
bonds (distance) C4'-P energy: -23.573
bonds (distance) P-C4' energy: -28.304
flat angles C4'-P-C4' energy: -24.306
flat angles P-C4'-P energy: -13.040
tors. eta vs tors. theta energy: -46.354
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: 7, replica: 1
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -496.697152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.697152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.515204 (E_RNA)
where:
Base-Base interactions energy: -367.165
where: short stacking energy: -140.674
Base-Backbone interact. energy: -0.297
local terms energy: -130.343019
where:
bonds (distance) C4'-P energy: -20.419
bonds (distance) P-C4' energy: -17.105
flat angles C4'-P-C4' energy: -29.429
flat angles P-C4'-P energy: -22.156
tors. eta vs tors. theta energy: -41.234
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -496.287803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.287803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.767410 (E_RNA)
where:
Base-Base interactions energy: -361.814
where: short stacking energy: -138.093
Base-Backbone interact. energy: -0.001
local terms energy: -136.352551
where:
bonds (distance) C4'-P energy: -20.286
bonds (distance) P-C4' energy: -22.225
flat angles C4'-P-C4' energy: -27.913
flat angles P-C4'-P energy: -22.514
tors. eta vs tors. theta energy: -43.415
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -483.297822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.297822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.345570 (E_RNA)
where:
Base-Base interactions energy: -338.578
where: short stacking energy: -133.864
Base-Backbone interact. energy: -0.016
local terms energy: -145.751711
where:
bonds (distance) C4'-P energy: -20.603
bonds (distance) P-C4' energy: -29.909
flat angles C4'-P-C4' energy: -30.505
flat angles P-C4'-P energy: -23.256
tors. eta vs tors. theta energy: -41.477
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -411.550041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.550041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.813817 (E_RNA)
where:
Base-Base interactions energy: -301.052
where: short stacking energy: -105.811
Base-Backbone interact. energy: -0.454
local terms energy: -113.307808
where:
bonds (distance) C4'-P energy: -14.647
bonds (distance) P-C4' energy: -29.226
flat angles C4'-P-C4' energy: -20.610
flat angles P-C4'-P energy: -17.915
tors. eta vs tors. theta energy: -30.910
Dist. restrs. and SS energy: 3.264 (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: 5
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -551.038836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.038836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.316348 (E_RNA)
where:
Base-Base interactions energy: -397.028
where: short stacking energy: -155.979
Base-Backbone interact. energy: -0.067
local terms energy: -154.221594
where:
bonds (distance) C4'-P energy: -29.061
bonds (distance) P-C4' energy: -30.087
flat angles C4'-P-C4' energy: -28.847
flat angles P-C4'-P energy: -15.987
tors. eta vs tors. theta energy: -50.239
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: 10
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -546.486699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.486699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.951096 (E_RNA)
where:
Base-Base interactions energy: -384.057
where: short stacking energy: -151.789
Base-Backbone interact. energy: -0.012
local terms energy: -162.882489
where:
bonds (distance) C4'-P energy: -26.095
bonds (distance) P-C4' energy: -31.332
flat angles C4'-P-C4' energy: -32.500
flat angles P-C4'-P energy: -23.355
tors. eta vs tors. theta energy: -49.600
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -546.001848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.001848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.144046 (E_RNA)
where:
Base-Base interactions energy: -392.397
where: short stacking energy: -149.240
Base-Backbone interact. energy: -0.010
local terms energy: -153.736822
where:
bonds (distance) C4'-P energy: -26.247
bonds (distance) P-C4' energy: -24.326
flat angles C4'-P-C4' energy: -29.822
flat angles P-C4'-P energy: -25.452
tors. eta vs tors. theta energy: -47.889
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: 2
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -535.910726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.910726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.197376 (E_RNA)
where:
Base-Base interactions energy: -382.585
where: short stacking energy: -145.667
Base-Backbone interact. energy: -0.004
local terms energy: -154.205476
where:
bonds (distance) C4'-P energy: -29.158
bonds (distance) P-C4' energy: -28.706
flat angles C4'-P-C4' energy: -30.869
flat angles P-C4'-P energy: -21.627
tors. eta vs tors. theta energy: -43.846
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -514.932126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.932126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.700407 (E_RNA)
where:
Base-Base interactions energy: -373.311
where: short stacking energy: -148.274
Base-Backbone interact. energy: -0.001
local terms energy: -142.387524
where:
bonds (distance) C4'-P energy: -23.765
bonds (distance) P-C4' energy: -26.542
flat angles C4'-P-C4' energy: -22.338
flat angles P-C4'-P energy: -21.845
tors. eta vs tors. theta energy: -47.897
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: 1
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -509.453050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.453050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.805146 (E_RNA)
where:
Base-Base interactions energy: -363.543
where: short stacking energy: -139.400
Base-Backbone interact. energy: -0.127
local terms energy: -146.135456
where:
bonds (distance) C4'-P energy: -18.160
bonds (distance) P-C4' energy: -31.165
flat angles C4'-P-C4' energy: -30.788
flat angles P-C4'-P energy: -22.174
tors. eta vs tors. theta energy: -43.848
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: 7, replica: 8
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -502.653785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.653785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.083593 (E_RNA)
where:
Base-Base interactions energy: -359.611
where: short stacking energy: -135.538
Base-Backbone interact. energy: 0.255
local terms energy: -143.726989
where:
bonds (distance) C4'-P energy: -22.422
bonds (distance) P-C4' energy: -27.525
flat angles C4'-P-C4' energy: -33.865
flat angles P-C4'-P energy: -16.214
tors. eta vs tors. theta energy: -43.701
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -500.625348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.625348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.823624 (E_RNA)
where:
Base-Base interactions energy: -356.038
where: short stacking energy: -132.488
Base-Backbone interact. energy: -0.043
local terms energy: -145.741686
where:
bonds (distance) C4'-P energy: -23.570
bonds (distance) P-C4' energy: -21.854
flat angles C4'-P-C4' energy: -30.332
flat angles P-C4'-P energy: -25.056
tors. eta vs tors. theta energy: -44.929
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: 9, replica: 6
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -496.893947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.893947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.351630 (E_RNA)
where:
Base-Base interactions energy: -357.715
where: short stacking energy: -139.966
Base-Backbone interact. energy: -0.003
local terms energy: -139.633488
where:
bonds (distance) C4'-P energy: -26.604
bonds (distance) P-C4' energy: -27.758
flat angles C4'-P-C4' energy: -23.698
flat angles P-C4'-P energy: -15.844
tors. eta vs tors. theta energy: -45.728
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: 9
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -439.434412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.434412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.700642 (E_RNA)
where:
Base-Base interactions energy: -321.601
where: short stacking energy: -114.288
Base-Backbone interact. energy: 3.647
local terms energy: -122.746203
where:
bonds (distance) C4'-P energy: -26.235
bonds (distance) P-C4' energy: -23.674
flat angles C4'-P-C4' energy: -20.531
flat angles P-C4'-P energy: -21.609
tors. eta vs tors. theta energy: -30.697
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -557.780381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.780381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.927565 (E_RNA)
where:
Base-Base interactions energy: -396.746
where: short stacking energy: -154.949
Base-Backbone interact. energy: -0.001
local terms energy: -161.180113
where:
bonds (distance) C4'-P energy: -30.847
bonds (distance) P-C4' energy: -27.724
flat angles C4'-P-C4' energy: -33.836
flat angles P-C4'-P energy: -21.073
tors. eta vs tors. theta energy: -47.700
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -553.599212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.599212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.740900 (E_RNA)
where:
Base-Base interactions energy: -392.826
where: short stacking energy: -153.506
Base-Backbone interact. energy: -0.005
local terms energy: -160.972778
where:
bonds (distance) C4'-P energy: -28.350
bonds (distance) P-C4' energy: -28.774
flat angles C4'-P-C4' energy: -31.128
flat angles P-C4'-P energy: -21.908
tors. eta vs tors. theta energy: -50.813
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -532.302535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.302535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.918076 (E_RNA)
where:
Base-Base interactions energy: -379.939
where: short stacking energy: -149.243
Base-Backbone interact. energy: -0.006
local terms energy: -153.428989
where:
bonds (distance) C4'-P energy: -27.535
bonds (distance) P-C4' energy: -20.282
flat angles C4'-P-C4' energy: -30.636
flat angles P-C4'-P energy: -26.644
tors. eta vs tors. theta energy: -48.332
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -534.006685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.006685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.171271 (E_RNA)
where:
Base-Base interactions energy: -389.587
where: short stacking energy: -149.964
Base-Backbone interact. energy: -0.001
local terms energy: -144.583530
where:
bonds (distance) C4'-P energy: -20.730
bonds (distance) P-C4' energy: -24.457
flat angles C4'-P-C4' energy: -32.101
flat angles P-C4'-P energy: -21.403
tors. eta vs tors. theta energy: -45.892
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: 5, replica: 4
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -505.346473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.346473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.725414 (E_RNA)
where:
Base-Base interactions energy: -359.475
where: short stacking energy: -138.903
Base-Backbone interact. energy: -0.101
local terms energy: -146.149207
where:
bonds (distance) C4'-P energy: -23.307
bonds (distance) P-C4' energy: -25.882
flat angles C4'-P-C4' energy: -32.452
flat angles P-C4'-P energy: -21.242
tors. eta vs tors. theta energy: -43.267
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: 6, replica: 1
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -513.536210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.536210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.786395 (E_RNA)
where:
Base-Base interactions energy: -371.486
where: short stacking energy: -135.046
Base-Backbone interact. energy: -0.001
local terms energy: -142.299720
where:
bonds (distance) C4'-P energy: -19.704
bonds (distance) P-C4' energy: -30.807
flat angles C4'-P-C4' energy: -27.737
flat angles P-C4'-P energy: -19.992
tors. eta vs tors. theta energy: -44.060
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: 7, replica: 3
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -509.691648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.691648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.096155 (E_RNA)
where:
Base-Base interactions energy: -378.607
where: short stacking energy: -145.778
Base-Backbone interact. energy: 2.937
local terms energy: -134.426046
where:
bonds (distance) C4'-P energy: -20.633
bonds (distance) P-C4' energy: -20.555
flat angles C4'-P-C4' energy: -27.775
flat angles P-C4'-P energy: -17.719
tors. eta vs tors. theta energy: -47.745
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -495.221512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.221512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.483476 (E_RNA)
where:
Base-Base interactions energy: -363.566
where: short stacking energy: -136.738
Base-Backbone interact. energy: -0.063
local terms energy: -132.111824
where:
bonds (distance) C4'-P energy: -17.832
bonds (distance) P-C4' energy: -22.994
flat angles C4'-P-C4' energy: -24.549
flat angles P-C4'-P energy: -22.199
tors. eta vs tors. theta energy: -44.539
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -488.052088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.052088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.479999 (E_RNA)
where:
Base-Base interactions energy: -353.732
where: short stacking energy: -140.262
Base-Backbone interact. energy: -0.354
local terms energy: -134.784858
where:
bonds (distance) C4'-P energy: -13.679
bonds (distance) P-C4' energy: -27.174
flat angles C4'-P-C4' energy: -32.026
flat angles P-C4'-P energy: -19.170
tors. eta vs tors. theta energy: -42.735
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -414.145520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.145520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.862744 (E_RNA)
where:
Base-Base interactions energy: -292.767
where: short stacking energy: -113.498
Base-Backbone interact. energy: -0.318
local terms energy: -124.777233
where:
bonds (distance) C4'-P energy: -18.876
bonds (distance) P-C4' energy: -27.731
flat angles C4'-P-C4' energy: -29.352
flat angles P-C4'-P energy: -17.447
tors. eta vs tors. theta energy: -31.372
Dist. restrs. and SS energy: 3.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -556.245785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.245785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.356397 (E_RNA)
where:
Base-Base interactions energy: -389.636
where: short stacking energy: -149.450
Base-Backbone interact. energy: -0.069
local terms energy: -166.650889
where:
bonds (distance) C4'-P energy: -30.781
bonds (distance) P-C4' energy: -29.266
flat angles C4'-P-C4' energy: -32.009
flat angles P-C4'-P energy: -25.743
tors. eta vs tors. theta energy: -48.852
Dist. restrs. and SS energy: 0.111 (S_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: 343
Temperature: 0.950000
Total energy: -553.292098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.292098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.749696 (E_RNA)
where:
Base-Base interactions energy: -390.579
where: short stacking energy: -153.288
Base-Backbone interact. energy: -0.280
local terms energy: -163.276509
where:
bonds (distance) C4'-P energy: -30.396
bonds (distance) P-C4' energy: -26.937
flat angles C4'-P-C4' energy: -30.672
flat angles P-C4'-P energy: -25.217
tors. eta vs tors. theta energy: -50.053
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -542.683740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.683740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.813220 (E_RNA)
where:
Base-Base interactions energy: -383.890
where: short stacking energy: -143.785
Base-Backbone interact. energy: -0.083
local terms energy: -159.571983
where:
bonds (distance) C4'-P energy: -29.266
bonds (distance) P-C4' energy: -29.462
flat angles C4'-P-C4' energy: -27.869
flat angles P-C4'-P energy: -27.117
tors. eta vs tors. theta energy: -45.858
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -541.627732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.627732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.082318 (E_RNA)
where:
Base-Base interactions energy: -379.073
where: short stacking energy: -150.428
Base-Backbone interact. energy: -0.005
local terms energy: -163.004347
where:
bonds (distance) C4'-P energy: -26.942
bonds (distance) P-C4' energy: -28.562
flat angles C4'-P-C4' energy: -32.524
flat angles P-C4'-P energy: -25.609
tors. eta vs tors. theta energy: -49.367
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -516.618452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.618452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.123470 (E_RNA)
where:
Base-Base interactions energy: -376.628
where: short stacking energy: -143.203
Base-Backbone interact. energy: -0.036
local terms energy: -140.459953
where:
bonds (distance) C4'-P energy: -24.416
bonds (distance) P-C4' energy: -27.527
flat angles C4'-P-C4' energy: -27.456
flat angles P-C4'-P energy: -19.389
tors. eta vs tors. theta energy: -41.672
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: 6, replica: 3
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -514.967119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.967119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.020080 (E_RNA)
where:
Base-Base interactions energy: -364.579
where: short stacking energy: -136.576
Base-Backbone interact. energy: -0.047
local terms energy: -150.959103
where:
bonds (distance) C4'-P energy: -30.134
bonds (distance) P-C4' energy: -22.079
flat angles C4'-P-C4' energy: -32.565
flat angles P-C4'-P energy: -17.587
tors. eta vs tors. theta energy: -48.595
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -492.432031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.432031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.001663 (E_RNA)
where:
Base-Base interactions energy: -351.008
where: short stacking energy: -129.173
Base-Backbone interact. energy: -0.580
local terms energy: -141.413141
where:
bonds (distance) C4'-P energy: -20.615
bonds (distance) P-C4' energy: -28.964
flat angles C4'-P-C4' energy: -31.131
flat angles P-C4'-P energy: -19.204
tors. eta vs tors. theta energy: -41.499
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: 8
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -511.198164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.198164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.509289 (E_RNA)
where:
Base-Base interactions energy: -354.480
where: short stacking energy: -137.304
Base-Backbone interact. energy: -0.000
local terms energy: -157.029291
where:
bonds (distance) C4'-P energy: -22.776
bonds (distance) P-C4' energy: -29.050
flat angles C4'-P-C4' energy: -33.697
flat angles P-C4'-P energy: -25.372
tors. eta vs tors. theta energy: -46.134
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: 9, replica: 6
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -470.409918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.409918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.531626 (E_RNA)
where:
Base-Base interactions energy: -339.140
where: short stacking energy: -122.116
Base-Backbone interact. energy: -0.006
local terms energy: -132.384951
where:
bonds (distance) C4'-P energy: -28.841
bonds (distance) P-C4' energy: -26.308
flat angles C4'-P-C4' energy: -24.518
flat angles P-C4'-P energy: -11.761
tors. eta vs tors. theta energy: -40.957
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -415.802825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.802825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.231130 (E_RNA)
where:
Base-Base interactions energy: -290.895
where: short stacking energy: -106.794
Base-Backbone interact. energy: 1.642
local terms energy: -128.978189
where:
bonds (distance) C4'-P energy: -27.101
bonds (distance) P-C4' energy: -25.768
flat angles C4'-P-C4' energy: -23.806
flat angles P-C4'-P energy: -20.916
tors. eta vs tors. theta energy: -31.387
Dist. restrs. and SS energy: 2.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -560.134297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.134297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.513613 (E_RNA)
where:
Base-Base interactions energy: -394.437
where: short stacking energy: -154.216
Base-Backbone interact. energy: -0.010
local terms energy: -166.066687
where:
bonds (distance) C4'-P energy: -29.742
bonds (distance) P-C4' energy: -24.274
flat angles C4'-P-C4' energy: -34.817
flat angles P-C4'-P energy: -27.765
tors. eta vs tors. theta energy: -49.468
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: 344
Temperature: 0.950000
Total energy: -549.485598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.485598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.870220 (E_RNA)
where:
Base-Base interactions energy: -389.143
where: short stacking energy: -150.419
Base-Backbone interact. energy: -0.001
local terms energy: -161.497915
where:
bonds (distance) C4'-P energy: -25.991
bonds (distance) P-C4' energy: -30.143
flat angles C4'-P-C4' energy: -32.959
flat angles P-C4'-P energy: -22.783
tors. eta vs tors. theta energy: -49.622
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -546.564081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.564081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.618715 (E_RNA)
where:
Base-Base interactions energy: -400.845
where: short stacking energy: -156.614
Base-Backbone interact. energy: -0.004
local terms energy: -145.770185
where:
bonds (distance) C4'-P energy: -21.319
bonds (distance) P-C4' energy: -26.199
flat angles C4'-P-C4' energy: -28.302
flat angles P-C4'-P energy: -22.616
tors. eta vs tors. theta energy: -47.335
Dist. restrs. and SS energy: 0.055 (S_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: 344
Temperature: 1.050000
Total energy: -526.819826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.819826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.269017 (E_RNA)
where:
Base-Base interactions energy: -371.985
where: short stacking energy: -147.053
Base-Backbone interact. energy: -0.778
local terms energy: -154.764580
where:
bonds (distance) C4'-P energy: -23.871
bonds (distance) P-C4' energy: -26.033
flat angles C4'-P-C4' energy: -35.237
flat angles P-C4'-P energy: -24.023
tors. eta vs tors. theta energy: -45.601
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -532.520231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.520231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.917117 (E_RNA)
where:
Base-Base interactions energy: -385.869
where: short stacking energy: -152.521
Base-Backbone interact. energy: -0.874
local terms energy: -146.173455
where:
bonds (distance) C4'-P energy: -20.311
bonds (distance) P-C4' energy: -23.768
flat angles C4'-P-C4' energy: -33.757
flat angles P-C4'-P energy: -20.327
tors. eta vs tors. theta energy: -48.010
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: 6, replica: 4
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -505.399614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.399614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.070514 (E_RNA)
where:
Base-Base interactions energy: -366.656
where: short stacking energy: -136.321
Base-Backbone interact. energy: -0.387
local terms energy: -139.027069
where:
bonds (distance) C4'-P energy: -28.294
bonds (distance) P-C4' energy: -18.545
flat angles C4'-P-C4' energy: -30.586
flat angles P-C4'-P energy: -22.594
tors. eta vs tors. theta energy: -39.008
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: 8
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -518.889849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.889849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.250447 (E_RNA)
where:
Base-Base interactions energy: -363.053
where: short stacking energy: -139.278
Base-Backbone interact. energy: -0.000
local terms energy: -156.197249
where:
bonds (distance) C4'-P energy: -20.204
bonds (distance) P-C4' energy: -29.761
flat angles C4'-P-C4' energy: -34.734
flat angles P-C4'-P energy: -25.593
tors. eta vs tors. theta energy: -45.904
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: 8, replica: 1
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -495.164645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.164645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.675768 (E_RNA)
where:
Base-Base interactions energy: -358.757
where: short stacking energy: -134.512
Base-Backbone interact. energy: -0.003
local terms energy: -136.915014
where:
bonds (distance) C4'-P energy: -18.460
bonds (distance) P-C4' energy: -26.388
flat angles C4'-P-C4' energy: -28.476
flat angles P-C4'-P energy: -20.892
tors. eta vs tors. theta energy: -42.699
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: 6
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -470.682088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.682088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.170878 (E_RNA)
where:
Base-Base interactions energy: -340.716
where: short stacking energy: -124.853
Base-Backbone interact. energy: -0.017
local terms energy: -130.438146
where:
bonds (distance) C4'-P energy: -16.035
bonds (distance) P-C4' energy: -30.227
flat angles C4'-P-C4' energy: -28.341
flat angles P-C4'-P energy: -15.105
tors. eta vs tors. theta energy: -40.730
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: 10, replica: 9
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -423.782411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.782411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.882144 (E_RNA)
where:
Base-Base interactions energy: -294.573
where: short stacking energy: -107.823
Base-Backbone interact. energy: -1.554
local terms energy: -131.755129
where:
bonds (distance) C4'-P energy: -23.941
bonds (distance) P-C4' energy: -26.630
flat angles C4'-P-C4' energy: -29.478
flat angles P-C4'-P energy: -16.521
tors. eta vs tors. theta energy: -35.186
Dist. restrs. and SS energy: 4.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -549.757754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.757754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.999505 (E_RNA)
where:
Base-Base interactions energy: -397.684
where: short stacking energy: -156.788
Base-Backbone interact. energy: -0.005
local terms energy: -152.310213
where:
bonds (distance) C4'-P energy: -23.912
bonds (distance) P-C4' energy: -21.691
flat angles C4'-P-C4' energy: -33.852
flat angles P-C4'-P energy: -23.888
tors. eta vs tors. theta energy: -48.967
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: 10
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -548.972100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.972100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.077141 (E_RNA)
where:
Base-Base interactions energy: -385.510
where: short stacking energy: -145.785
Base-Backbone interact. energy: -1.390
local terms energy: -164.328075
where:
bonds (distance) C4'-P energy: -28.451
bonds (distance) P-C4' energy: -32.741
flat angles C4'-P-C4' energy: -33.090
flat angles P-C4'-P energy: -23.735
tors. eta vs tors. theta energy: -46.311
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -537.614361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.614361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.736205 (E_RNA)
where:
Base-Base interactions energy: -388.521
where: short stacking energy: -142.392
Base-Backbone interact. energy: -0.004
local terms energy: -149.211133
where:
bonds (distance) C4'-P energy: -22.322
bonds (distance) P-C4' energy: -25.011
flat angles C4'-P-C4' energy: -28.760
flat angles P-C4'-P energy: -24.893
tors. eta vs tors. theta energy: -48.226
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: 4, replica: 3
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -536.802738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.802738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.329240 (E_RNA)
where:
Base-Base interactions energy: -385.017
where: short stacking energy: -153.372
Base-Backbone interact. energy: -0.006
local terms energy: -152.306400
where:
bonds (distance) C4'-P energy: -23.818
bonds (distance) P-C4' energy: -27.925
flat angles C4'-P-C4' energy: -28.370
flat angles P-C4'-P energy: -24.882
tors. eta vs tors. theta energy: -47.313
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -520.937613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.937613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.450299 (E_RNA)
where:
Base-Base interactions energy: -367.254
where: short stacking energy: -143.042
Base-Backbone interact. energy: -0.013
local terms energy: -154.680140
where:
bonds (distance) C4'-P energy: -25.992
bonds (distance) P-C4' energy: -27.041
flat angles C4'-P-C4' energy: -33.581
flat angles P-C4'-P energy: -23.140
tors. eta vs tors. theta energy: -44.926
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -511.113391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.113391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.826060 (E_RNA)
where:
Base-Base interactions energy: -370.630
where: short stacking energy: -137.917
Base-Backbone interact. energy: -0.210
local terms energy: -142.473505
where:
bonds (distance) C4'-P energy: -27.634
bonds (distance) P-C4' energy: -28.509
flat angles C4'-P-C4' energy: -29.461
flat angles P-C4'-P energy: -10.534
tors. eta vs tors. theta energy: -46.336
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -502.352139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.352139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.492754 (E_RNA)
where:
Base-Base interactions energy: -358.576
where: short stacking energy: -135.819
Base-Backbone interact. energy: -0.001
local terms energy: -143.916137
where:
bonds (distance) C4'-P energy: -22.895
bonds (distance) P-C4' energy: -23.646
flat angles C4'-P-C4' energy: -28.989
flat angles P-C4'-P energy: -23.258
tors. eta vs tors. theta energy: -45.128
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: 8, replica: 6
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -501.578148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.578148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.515117 (E_RNA)
where:
Base-Base interactions energy: -356.426
where: short stacking energy: -124.432
Base-Backbone interact. energy: -1.183
local terms energy: -144.905207
where:
bonds (distance) C4'-P energy: -28.355
bonds (distance) P-C4' energy: -20.164
flat angles C4'-P-C4' energy: -31.196
flat angles P-C4'-P energy: -21.981
tors. eta vs tors. theta energy: -43.209
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -478.393968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.393968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.007919 (E_RNA)
where:
Base-Base interactions energy: -350.258
where: short stacking energy: -135.841
Base-Backbone interact. energy: -0.009
local terms energy: -128.741049
where:
bonds (distance) C4'-P energy: -14.583
bonds (distance) P-C4' energy: -26.437
flat angles C4'-P-C4' energy: -26.539
flat angles P-C4'-P energy: -19.119
tors. eta vs tors. theta energy: -42.063
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: 9
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -434.206997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.206997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.326256 (E_RNA)
where:
Base-Base interactions energy: -317.301
where: short stacking energy: -119.128
Base-Backbone interact. energy: 0.031
local terms energy: -121.056269
where:
bonds (distance) C4'-P energy: -18.784
bonds (distance) P-C4' energy: -26.303
flat angles C4'-P-C4' energy: -23.639
flat angles P-C4'-P energy: -18.608
tors. eta vs tors. theta energy: -33.722
Dist. restrs. and SS energy: 4.119 (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: 5
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -555.202550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.202550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.418454 (E_RNA)
where:
Base-Base interactions energy: -384.922
where: short stacking energy: -152.233
Base-Backbone interact. energy: -0.004
local terms energy: -170.492542
where:
bonds (distance) C4'-P energy: -28.404
bonds (distance) P-C4' energy: -28.425
flat angles C4'-P-C4' energy: -33.528
flat angles P-C4'-P energy: -29.339
tors. eta vs tors. theta energy: -50.797
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: 346
Temperature: 0.950000
Total energy: -547.859319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.859319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.035731 (E_RNA)
where:
Base-Base interactions energy: -385.704
where: short stacking energy: -144.967
Base-Backbone interact. energy: 0.903
local terms energy: -163.234293
where:
bonds (distance) C4'-P energy: -25.645
bonds (distance) P-C4' energy: -30.603
flat angles C4'-P-C4' energy: -34.774
flat angles P-C4'-P energy: -25.567
tors. eta vs tors. theta energy: -46.645
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: 3, replica: 3
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -547.975948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.975948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.446303 (E_RNA)
where:
Base-Base interactions energy: -391.902
where: short stacking energy: -150.301
Base-Backbone interact. energy: -0.007
local terms energy: -156.537724
where:
bonds (distance) C4'-P energy: -24.142
bonds (distance) P-C4' energy: -25.766
flat angles C4'-P-C4' energy: -33.493
flat angles P-C4'-P energy: -25.467
tors. eta vs tors. theta energy: -47.669
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: 4, replica: 7
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -529.769799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.769799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.891148 (E_RNA)
where:
Base-Base interactions energy: -382.604
where: short stacking energy: -143.407
Base-Backbone interact. energy: -0.157
local terms energy: -148.011506
where:
bonds (distance) C4'-P energy: -19.487
bonds (distance) P-C4' energy: -26.394
flat angles C4'-P-C4' energy: -29.001
flat angles P-C4'-P energy: -25.562
tors. eta vs tors. theta energy: -47.566
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -524.678046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.678046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.058609 (E_RNA)
where:
Base-Base interactions energy: -370.663
where: short stacking energy: -139.114
Base-Backbone interact. energy: -0.009
local terms energy: -154.386365
where:
bonds (distance) C4'-P energy: -27.222
bonds (distance) P-C4' energy: -32.375
flat angles C4'-P-C4' energy: -31.171
flat angles P-C4'-P energy: -18.930
tors. eta vs tors. theta energy: -44.689
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -511.464838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.464838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.725724 (E_RNA)
where:
Base-Base interactions energy: -368.806
where: short stacking energy: -141.550
Base-Backbone interact. energy: -0.168
local terms energy: -146.052937
where:
bonds (distance) C4'-P energy: -31.633
bonds (distance) P-C4' energy: -23.151
flat angles C4'-P-C4' energy: -24.416
flat angles P-C4'-P energy: -23.966
tors. eta vs tors. theta energy: -42.887
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.302 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -507.242771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.242771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.324680 (E_RNA)
where:
Base-Base interactions energy: -364.082
where: short stacking energy: -137.425
Base-Backbone interact. energy: -0.001
local terms energy: -143.242150
where:
bonds (distance) C4'-P energy: -25.741
bonds (distance) P-C4' energy: -26.670
flat angles C4'-P-C4' energy: -31.962
flat angles P-C4'-P energy: -14.395
tors. eta vs tors. theta energy: -44.475
Dist. restrs. and SS energy: 0.082 (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: 4
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -479.359288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.359288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.452812 (E_RNA)
where:
Base-Base interactions energy: -352.895
where: short stacking energy: -131.348
Base-Backbone interact. energy: -0.073
local terms energy: -126.484333
where:
bonds (distance) C4'-P energy: -17.056
bonds (distance) P-C4' energy: -19.474
flat angles C4'-P-C4' energy: -24.912
flat angles P-C4'-P energy: -19.765
tors. eta vs tors. theta energy: -45.278
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: 9, replica: 9
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -425.550470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.550470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.257709 (E_RNA)
where:
Base-Base interactions energy: -309.475
where: short stacking energy: -111.576
Base-Backbone interact. energy: -0.432
local terms energy: -119.350556
where:
bonds (distance) C4'-P energy: -21.043
bonds (distance) P-C4' energy: -29.801
flat angles C4'-P-C4' energy: -21.738
flat angles P-C4'-P energy: -20.161
tors. eta vs tors. theta energy: -26.607
Dist. restrs. and SS energy: 3.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -469.379388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.379388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.893837 (E_RNA)
where:
Base-Base interactions energy: -345.418
where: short stacking energy: -128.656
Base-Backbone interact. energy: -0.108
local terms energy: -124.368547
where:
bonds (distance) C4'-P energy: -15.247
bonds (distance) P-C4' energy: -23.321
flat angles C4'-P-C4' energy: -29.052
flat angles P-C4'-P energy: -15.183
tors. eta vs tors. theta energy: -41.566
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: 1, replica: 5
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -553.564505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.564505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.944992 (E_RNA)
where:
Base-Base interactions energy: -393.762
where: short stacking energy: -156.750
Base-Backbone interact. energy: 0.606
local terms energy: -160.789059
where:
bonds (distance) C4'-P energy: -29.572
bonds (distance) P-C4' energy: -26.861
flat angles C4'-P-C4' energy: -32.975
flat angles P-C4'-P energy: -22.481
tors. eta vs tors. theta energy: -48.900
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -548.905993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.905993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.431404 (E_RNA)
where:
Base-Base interactions energy: -387.680
where: short stacking energy: -152.924
Base-Backbone interact. energy: -0.001
local terms energy: -162.284591
where:
bonds (distance) C4'-P energy: -31.385
bonds (distance) P-C4' energy: -25.853
flat angles C4'-P-C4' energy: -34.274
flat angles P-C4'-P energy: -22.710
tors. eta vs tors. theta energy: -48.062
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -556.939165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.939165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.121255 (E_RNA)
where:
Base-Base interactions energy: -395.370
where: short stacking energy: -156.855
Base-Backbone interact. energy: -0.160
local terms energy: -161.794439
where:
bonds (distance) C4'-P energy: -29.315
bonds (distance) P-C4' energy: -29.471
flat angles C4'-P-C4' energy: -31.271
flat angles P-C4'-P energy: -23.514
tors. eta vs tors. theta energy: -48.223
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -532.201254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.201254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.570924 (E_RNA)
where:
Base-Base interactions energy: -378.301
where: short stacking energy: -144.501
Base-Backbone interact. energy: -0.002
local terms energy: -154.267861
where:
bonds (distance) C4'-P energy: -29.017
bonds (distance) P-C4' energy: -24.878
flat angles C4'-P-C4' energy: -31.935
flat angles P-C4'-P energy: -25.387
tors. eta vs tors. theta energy: -43.051
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: 7
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -525.614669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.614669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.821498 (E_RNA)
where:
Base-Base interactions energy: -373.506
where: short stacking energy: -141.084
Base-Backbone interact. energy: -0.001
local terms energy: -152.315321
where:
bonds (distance) C4'-P energy: -29.307
bonds (distance) P-C4' energy: -26.148
flat angles C4'-P-C4' energy: -29.859
flat angles P-C4'-P energy: -23.080
tors. eta vs tors. theta energy: -43.921
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: 6
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -521.673111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.673111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.974596 (E_RNA)
where:
Base-Base interactions energy: -376.922
where: short stacking energy: -142.023
Base-Backbone interact. energy: 5.406
local terms energy: -150.902146
where:
bonds (distance) C4'-P energy: -24.328
bonds (distance) P-C4' energy: -25.984
flat angles C4'-P-C4' energy: -31.467
flat angles P-C4'-P energy: -26.109
tors. eta vs tors. theta energy: -43.014
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -507.023158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.023158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.233872 (E_RNA)
where:
Base-Base interactions energy: -359.013
where: short stacking energy: -135.527
Base-Backbone interact. energy: -0.281
local terms energy: -147.940398
where:
bonds (distance) C4'-P energy: -25.588
bonds (distance) P-C4' energy: -29.963
flat angles C4'-P-C4' energy: -27.963
flat angles P-C4'-P energy: -20.043
tors. eta vs tors. theta energy: -44.384
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: 347
Temperature: 1.250000
Total energy: -444.358217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.358217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.680088 (E_RNA)
where:
Base-Base interactions energy: -315.728
where: short stacking energy: -112.057
Base-Backbone interact. energy: -0.585
local terms energy: -129.366553
where:
bonds (distance) C4'-P energy: -20.361
bonds (distance) P-C4' energy: -27.683
flat angles C4'-P-C4' energy: -28.709
flat angles P-C4'-P energy: -19.383
tors. eta vs tors. theta energy: -33.230
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: 4
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -484.045409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.045409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.717057 (E_RNA)
where:
Base-Base interactions energy: -362.626
where: short stacking energy: -137.629
Base-Backbone interact. energy: -0.307
local terms energy: -121.783591
where:
bonds (distance) C4'-P energy: -18.902
bonds (distance) P-C4' energy: -17.414
flat angles C4'-P-C4' energy: -28.199
flat angles P-C4'-P energy: -11.558
tors. eta vs tors. theta energy: -45.711
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: 1
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -475.096508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.096508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.380944 (E_RNA)
where:
Base-Base interactions energy: -336.827
where: short stacking energy: -123.892
Base-Backbone interact. energy: -0.001
local terms energy: -138.553218
where:
bonds (distance) C4'-P energy: -23.837
bonds (distance) P-C4' energy: -26.769
flat angles C4'-P-C4' energy: -29.472
flat angles P-C4'-P energy: -17.388
tors. eta vs tors. theta energy: -41.087
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: 1, replica: 5
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -554.928446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.928446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.128275 (E_RNA)
where:
Base-Base interactions energy: -391.715
where: short stacking energy: -154.776
Base-Backbone interact. energy: -0.024
local terms energy: -163.573186
where:
bonds (distance) C4'-P energy: -33.596
bonds (distance) P-C4' energy: -26.264
flat angles C4'-P-C4' energy: -28.963
flat angles P-C4'-P energy: -25.909
tors. eta vs tors. theta energy: -48.841
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -544.698561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.698561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.995174 (E_RNA)
where:
Base-Base interactions energy: -385.739
where: short stacking energy: -148.901
Base-Backbone interact. energy: -0.063
local terms energy: -159.397579
where:
bonds (distance) C4'-P energy: -28.642
bonds (distance) P-C4' energy: -25.273
flat angles C4'-P-C4' energy: -31.865
flat angles P-C4'-P energy: -23.840
tors. eta vs tors. theta energy: -49.777
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -539.575234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.575234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.913372 (E_RNA)
where:
Base-Base interactions energy: -389.025
where: short stacking energy: -150.301
Base-Backbone interact. energy: -0.281
local terms energy: -153.733418
where:
bonds (distance) C4'-P energy: -24.793
bonds (distance) P-C4' energy: -29.530
flat angles C4'-P-C4' energy: -29.561
flat angles P-C4'-P energy: -21.969
tors. eta vs tors. theta energy: -47.881
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.126 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -535.371156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.371156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.946884 (E_RNA)
where:
Base-Base interactions energy: -376.302
where: short stacking energy: -149.164
Base-Backbone interact. energy: -0.020
local terms energy: -159.624039
where:
bonds (distance) C4'-P energy: -23.561
bonds (distance) P-C4' energy: -31.335
flat angles C4'-P-C4' energy: -32.787
flat angles P-C4'-P energy: -24.834
tors. eta vs tors. theta energy: -47.108
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: 6
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -533.393640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.393640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.785175 (E_RNA)
where:
Base-Base interactions energy: -380.053
where: short stacking energy: -146.454
Base-Backbone interact. energy: -0.667
local terms energy: -153.706100
where:
bonds (distance) C4'-P energy: -26.519
bonds (distance) P-C4' energy: -28.038
flat angles C4'-P-C4' energy: -31.298
flat angles P-C4'-P energy: -20.063
tors. eta vs tors. theta energy: -47.787
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -519.145647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.145647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.586126 (E_RNA)
where:
Base-Base interactions energy: -371.170
where: short stacking energy: -147.280
Base-Backbone interact. energy: -0.001
local terms energy: -148.414665
where:
bonds (distance) C4'-P energy: -24.508
bonds (distance) P-C4' energy: -20.665
flat angles C4'-P-C4' energy: -33.031
flat angles P-C4'-P energy: -21.637
tors. eta vs tors. theta energy: -48.573
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -517.232596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.232596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.493734 (E_RNA)
where:
Base-Base interactions energy: -375.461
where: short stacking energy: -147.103
Base-Backbone interact. energy: -0.028
local terms energy: -142.004847
where:
bonds (distance) C4'-P energy: -27.860
bonds (distance) P-C4' energy: -21.859
flat angles C4'-P-C4' energy: -29.806
flat angles P-C4'-P energy: -17.901
tors. eta vs tors. theta energy: -44.578
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -444.658340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.658340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.936076 (E_RNA)
where:
Base-Base interactions energy: -316.386
where: short stacking energy: -111.602
Base-Backbone interact. energy: -0.362
local terms energy: -128.187917
where:
bonds (distance) C4'-P energy: -23.606
bonds (distance) P-C4' energy: -31.295
flat angles C4'-P-C4' energy: -23.647
flat angles P-C4'-P energy: -14.891
tors. eta vs tors. theta energy: -34.749
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: 4
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -482.568753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.568753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.361379 (E_RNA)
where:
Base-Base interactions energy: -346.122
where: short stacking energy: -125.609
Base-Backbone interact. energy: -0.052
local terms energy: -137.187302
where:
bonds (distance) C4'-P energy: -27.908
bonds (distance) P-C4' energy: -26.464
flat angles C4'-P-C4' energy: -25.073
flat angles P-C4'-P energy: -16.212
tors. eta vs tors. theta energy: -41.531
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: 1
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -475.107079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.107079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.451083 (E_RNA)
where:
Base-Base interactions energy: -344.447
where: short stacking energy: -124.532
Base-Backbone interact. energy: 1.269
local terms energy: -132.272757
where:
bonds (distance) C4'-P energy: -23.946
bonds (distance) P-C4' energy: -26.710
flat angles C4'-P-C4' energy: -25.347
flat angles P-C4'-P energy: -21.203
tors. eta vs tors. theta energy: -35.066
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: 5
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -551.109645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.109645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.485629 (E_RNA)
where:
Base-Base interactions energy: -384.054
where: short stacking energy: -145.737
Base-Backbone interact. energy: -0.044
local terms energy: -168.962474
where:
bonds (distance) C4'-P energy: -31.121
bonds (distance) P-C4' energy: -31.665
flat angles C4'-P-C4' energy: -33.617
flat angles P-C4'-P energy: -26.182
tors. eta vs tors. theta energy: -46.378
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -540.456985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.456985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.605820 (E_RNA)
where:
Base-Base interactions energy: -380.782
where: short stacking energy: -146.505
Base-Backbone interact. energy: -0.576
local terms energy: -159.248553
where:
bonds (distance) C4'-P energy: -29.186
bonds (distance) P-C4' energy: -29.717
flat angles C4'-P-C4' energy: -31.198
flat angles P-C4'-P energy: -24.323
tors. eta vs tors. theta energy: -44.825
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: 3
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -548.116609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.116609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.224702 (E_RNA)
where:
Base-Base interactions energy: -388.569
where: short stacking energy: -154.713
Base-Backbone interact. energy: -0.045
local terms energy: -159.875508
where:
bonds (distance) C4'-P energy: -30.297
bonds (distance) P-C4' energy: -32.120
flat angles C4'-P-C4' energy: -31.011
flat angles P-C4'-P energy: -19.151
tors. eta vs tors. theta energy: -47.297
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -531.089641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.089641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.339543 (E_RNA)
where:
Base-Base interactions energy: -375.342
where: short stacking energy: -147.064
Base-Backbone interact. energy: -0.068
local terms energy: -155.929491
where:
bonds (distance) C4'-P energy: -27.781
bonds (distance) P-C4' energy: -31.166
flat angles C4'-P-C4' energy: -32.698
flat angles P-C4'-P energy: -16.787
tors. eta vs tors. theta energy: -47.498
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: 349
Temperature: 1.100000
Total energy: -534.148773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.148773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.500934 (E_RNA)
where:
Base-Base interactions energy: -385.437
where: short stacking energy: -145.941
Base-Backbone interact. energy: -0.003
local terms energy: -149.061094
where:
bonds (distance) C4'-P energy: -25.215
bonds (distance) P-C4' energy: -31.085
flat angles C4'-P-C4' energy: -29.095
flat angles P-C4'-P energy: -16.586
tors. eta vs tors. theta energy: -47.081
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -506.548909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.548909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.790828 (E_RNA)
where:
Base-Base interactions energy: -357.195
where: short stacking energy: -129.433
Base-Backbone interact. energy: -0.375
local terms energy: -149.220304
where:
bonds (distance) C4'-P energy: -24.487
bonds (distance) P-C4' energy: -28.151
flat angles C4'-P-C4' energy: -29.064
flat angles P-C4'-P energy: -24.033
tors. eta vs tors. theta energy: -43.485
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: 7
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -512.777183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.777183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.398893 (E_RNA)
where:
Base-Base interactions energy: -362.456
where: short stacking energy: -142.254
Base-Backbone interact. energy: -0.213
local terms energy: -150.729905
where:
bonds (distance) C4'-P energy: -29.713
bonds (distance) P-C4' energy: -24.783
flat angles C4'-P-C4' energy: -25.816
flat angles P-C4'-P energy: -23.759
tors. eta vs tors. theta energy: -46.659
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -482.364356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.364356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.911415 (E_RNA)
where:
Base-Base interactions energy: -349.673
where: short stacking energy: -133.409
Base-Backbone interact. energy: -0.254
local terms energy: -133.730139
where:
bonds (distance) C4'-P energy: -20.054
bonds (distance) P-C4' energy: -23.957
flat angles C4'-P-C4' energy: -26.222
flat angles P-C4'-P energy: -21.416
tors. eta vs tors. theta energy: -42.081
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -435.779460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.779460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.010006 (E_RNA)
where:
Base-Base interactions energy: -319.797
where: short stacking energy: -108.846
Base-Backbone interact. energy: -1.447
local terms energy: -118.766287
where:
bonds (distance) C4'-P energy: -18.789
bonds (distance) P-C4' energy: -26.762
flat angles C4'-P-C4' energy: -23.453
flat angles P-C4'-P energy: -15.442
tors. eta vs tors. theta energy: -34.320
Dist. restrs. and SS energy: 4.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -473.725097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.725097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.006412 (E_RNA)
where:
Base-Base interactions energy: -342.285
where: short stacking energy: -125.093
Base-Backbone interact. energy: -0.012
local terms energy: -131.708938
where:
bonds (distance) C4'-P energy: -20.484
bonds (distance) P-C4' energy: -27.627
flat angles C4'-P-C4' energy: -20.738
flat angles P-C4'-P energy: -20.763
tors. eta vs tors. theta energy: -42.096
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: 1, replica: 10
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -558.092661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.092661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.181110 (E_RNA)
where:
Base-Base interactions energy: -398.109
where: short stacking energy: -151.895
Base-Backbone interact. energy: -0.001
local terms energy: -164.025841
where:
bonds (distance) C4'-P energy: -29.268
bonds (distance) P-C4' energy: -26.839
flat angles C4'-P-C4' energy: -32.928
flat angles P-C4'-P energy: -26.468
tors. eta vs tors. theta energy: -48.524
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.955 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -543.968156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.968156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.251152 (E_RNA)
where:
Base-Base interactions energy: -379.986
where: short stacking energy: -145.650
Base-Backbone interact. energy: -0.075
local terms energy: -164.578503
where:
bonds (distance) C4'-P energy: -25.318
bonds (distance) P-C4' energy: -31.918
flat angles C4'-P-C4' energy: -33.102
flat angles P-C4'-P energy: -24.559
tors. eta vs tors. theta energy: -49.682
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -532.051263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.051263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.101648 (E_RNA)
where:
Base-Base interactions energy: -384.281
where: short stacking energy: -141.414
Base-Backbone interact. energy: -0.093
local terms energy: -147.727951
where:
bonds (distance) C4'-P energy: -20.530
bonds (distance) P-C4' energy: -28.830
flat angles C4'-P-C4' energy: -30.065
flat angles P-C4'-P energy: -22.401
tors. eta vs tors. theta energy: -45.903
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -539.480049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.480049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.732794 (E_RNA)
where:
Base-Base interactions energy: -376.877
where: short stacking energy: -143.481
Base-Backbone interact. energy: -0.082
local terms energy: -163.023506
where:
bonds (distance) C4'-P energy: -28.416
bonds (distance) P-C4' energy: -33.773
flat angles C4'-P-C4' energy: -31.927
flat angles P-C4'-P energy: -18.633
tors. eta vs tors. theta energy: -50.274
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -522.120797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.120797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.348603 (E_RNA)
where:
Base-Base interactions energy: -376.296
where: short stacking energy: -144.472
Base-Backbone interact. energy: 0.016
local terms energy: -146.068195
where:
bonds (distance) C4'-P energy: -27.672
bonds (distance) P-C4' energy: -24.142
flat angles C4'-P-C4' energy: -31.820
flat angles P-C4'-P energy: -16.843
tors. eta vs tors. theta energy: -45.592
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -530.691104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.691104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.861564 (E_RNA)
where:
Base-Base interactions energy: -386.703
where: short stacking energy: -147.463
Base-Backbone interact. energy: -0.657
local terms energy: -143.501953
where:
bonds (distance) C4'-P energy: -20.346
bonds (distance) P-C4' energy: -22.558
flat angles C4'-P-C4' energy: -32.415
flat angles P-C4'-P energy: -22.149
tors. eta vs tors. theta energy: -46.034
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: 7
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -508.627377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.627377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.103181 (E_RNA)
where:
Base-Base interactions energy: -370.622
where: short stacking energy: -137.942
Base-Backbone interact. energy: -0.018
local terms energy: -138.462442
where:
bonds (distance) C4'-P energy: -26.405
bonds (distance) P-C4' energy: -27.321
flat angles C4'-P-C4' energy: -24.191
flat angles P-C4'-P energy: -16.795
tors. eta vs tors. theta energy: -43.750
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: 8, replica: 4
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -484.684312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.684312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.140340 (E_RNA)
where:
Base-Base interactions energy: -352.893
where: short stacking energy: -131.972
Base-Backbone interact. energy: -0.293
local terms energy: -132.469057
where:
bonds (distance) C4'-P energy: -24.703
bonds (distance) P-C4' energy: -20.403
flat angles C4'-P-C4' energy: -27.246
flat angles P-C4'-P energy: -17.770
tors. eta vs tors. theta energy: -42.347
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -494.865818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.865818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.172233 (E_RNA)
where:
Base-Base interactions energy: -355.737
where: short stacking energy: -134.165
Base-Backbone interact. energy: -0.019
local terms energy: -139.416266
where:
bonds (distance) C4'-P energy: -22.609
bonds (distance) P-C4' energy: -20.733
flat angles C4'-P-C4' energy: -29.394
flat angles P-C4'-P energy: -19.900
tors. eta vs tors. theta energy: -46.780
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: 10, replica: 9
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -424.697505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.697505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.353226 (E_RNA)
where:
Base-Base interactions energy: -306.337
where: short stacking energy: -112.643
Base-Backbone interact. energy: -0.115
local terms energy: -119.901401
where:
bonds (distance) C4'-P energy: -19.275
bonds (distance) P-C4' energy: -24.440
flat angles C4'-P-C4' energy: -25.396
flat angles P-C4'-P energy: -19.903
tors. eta vs tors. theta energy: -30.887
Dist. restrs. and SS energy: 1.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -561.072708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.072708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.284021 (E_RNA)
where:
Base-Base interactions energy: -390.837
where: short stacking energy: -151.299
Base-Backbone interact. energy: -0.010
local terms energy: -170.437747
where:
bonds (distance) C4'-P energy: -34.004
bonds (distance) P-C4' energy: -31.147
flat angles C4'-P-C4' energy: -34.311
flat angles P-C4'-P energy: -22.731
tors. eta vs tors. theta energy: -48.245
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: 6
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -548.609787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.609787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.932555 (E_RNA)
where:
Base-Base interactions energy: -392.116
where: short stacking energy: -149.409
Base-Backbone interact. energy: -0.001
local terms energy: -156.815205
where:
bonds (distance) C4'-P energy: -26.299
bonds (distance) P-C4' energy: -22.267
flat angles C4'-P-C4' energy: -32.850
flat angles P-C4'-P energy: -26.055
tors. eta vs tors. theta energy: -49.344
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: 5
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -539.110364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.110364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.526487 (E_RNA)
where:
Base-Base interactions energy: -388.101
where: short stacking energy: -148.741
Base-Backbone interact. energy: -0.134
local terms energy: -151.353477
where:
bonds (distance) C4'-P energy: -20.883
bonds (distance) P-C4' energy: -30.083
flat angles C4'-P-C4' energy: -31.832
flat angles P-C4'-P energy: -22.579
tors. eta vs tors. theta energy: -45.976
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -525.309151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.309151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.586983 (E_RNA)
where:
Base-Base interactions energy: -369.641
where: short stacking energy: -139.551
Base-Backbone interact. energy: -0.159
local terms energy: -155.787586
where:
bonds (distance) C4'-P energy: -29.336
bonds (distance) P-C4' energy: -28.852
flat angles C4'-P-C4' energy: -31.577
flat angles P-C4'-P energy: -20.411
tors. eta vs tors. theta energy: -45.612
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -531.407366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.407366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.544496 (E_RNA)
where:
Base-Base interactions energy: -373.160
where: short stacking energy: -146.638
Base-Backbone interact. energy: -0.636
local terms energy: -157.748399
where:
bonds (distance) C4'-P energy: -29.496
bonds (distance) P-C4' energy: -24.556
flat angles C4'-P-C4' energy: -33.301
flat angles P-C4'-P energy: -22.976
tors. eta vs tors. theta energy: -47.420
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: 8
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -524.850350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.850350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.957836 (E_RNA)
where:
Base-Base interactions energy: -367.894
where: short stacking energy: -146.125
Base-Backbone interact. energy: -0.016
local terms energy: -157.047677
where:
bonds (distance) C4'-P energy: -27.576
bonds (distance) P-C4' energy: -26.765
flat angles C4'-P-C4' energy: -33.306
flat angles P-C4'-P energy: -24.103
tors. eta vs tors. theta energy: -45.298
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -494.936650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.936650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.050848 (E_RNA)
where:
Base-Base interactions energy: -352.914
where: short stacking energy: -123.590
Base-Backbone interact. energy: -0.227
local terms energy: -141.909755
where:
bonds (distance) C4'-P energy: -26.930
bonds (distance) P-C4' energy: -23.816
flat angles C4'-P-C4' energy: -28.269
flat angles P-C4'-P energy: -23.878
tors. eta vs tors. theta energy: -39.016
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: 8, replica: 1
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -499.801250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.801250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.440147 (E_RNA)
where:
Base-Base interactions energy: -357.476
where: short stacking energy: -136.714
Base-Backbone interact. energy: -0.490
local terms energy: -142.474657
where:
bonds (distance) C4'-P energy: -25.401
bonds (distance) P-C4' energy: -19.753
flat angles C4'-P-C4' energy: -28.887
flat angles P-C4'-P energy: -23.000
tors. eta vs tors. theta energy: -45.433
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: 4
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -490.832034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.832034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.238985 (E_RNA)
where:
Base-Base interactions energy: -349.955
where: short stacking energy: -128.692
Base-Backbone interact. energy: 0.497
local terms energy: -141.781245
where:
bonds (distance) C4'-P energy: -23.917
bonds (distance) P-C4' energy: -29.648
flat angles C4'-P-C4' energy: -21.599
flat angles P-C4'-P energy: -23.478
tors. eta vs tors. theta energy: -43.139
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: 10, replica: 9
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -455.052035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.052035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.757159 (E_RNA)
where:
Base-Base interactions energy: -340.569
where: short stacking energy: -121.656
Base-Backbone interact. energy: 2.119
local terms energy: -118.307170
where:
bonds (distance) C4'-P energy: -17.728
bonds (distance) P-C4' energy: -18.533
flat angles C4'-P-C4' energy: -29.903
flat angles P-C4'-P energy: -15.048
tors. eta vs tors. theta energy: -37.095
Dist. restrs. and SS energy: 1.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -563.066804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.066804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.148229 (E_RNA)
where:
Base-Base interactions energy: -402.245
where: short stacking energy: -154.125
Base-Backbone interact. energy: -0.004
local terms energy: -160.898434
where:
bonds (distance) C4'-P energy: -25.535
bonds (distance) P-C4' energy: -30.244
flat angles C4'-P-C4' energy: -32.234
flat angles P-C4'-P energy: -22.380
tors. eta vs tors. theta energy: -50.507
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: 6
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -545.694737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.694737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.933000 (E_RNA)
where:
Base-Base interactions energy: -387.242
where: short stacking energy: -146.854
Base-Backbone interact. energy: -0.124
local terms energy: -158.566562
where:
bonds (distance) C4'-P energy: -28.408
bonds (distance) P-C4' energy: -27.438
flat angles C4'-P-C4' energy: -28.723
flat angles P-C4'-P energy: -27.049
tors. eta vs tors. theta energy: -46.949
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -537.738037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.738037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.099492 (E_RNA)
where:
Base-Base interactions energy: -384.937
where: short stacking energy: -151.744
Base-Backbone interact. energy: -0.268
local terms energy: -153.550070
where:
bonds (distance) C4'-P energy: -22.551
bonds (distance) P-C4' energy: -30.191
flat angles C4'-P-C4' energy: -34.827
flat angles P-C4'-P energy: -20.098
tors. eta vs tors. theta energy: -45.883
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -528.505528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.505528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.664947 (E_RNA)
where:
Base-Base interactions energy: -387.100
where: short stacking energy: -146.148
Base-Backbone interact. energy: -0.048
local terms energy: -142.815740
where:
bonds (distance) C4'-P energy: -27.955
bonds (distance) P-C4' energy: -19.304
flat angles C4'-P-C4' energy: -29.105
flat angles P-C4'-P energy: -20.350
tors. eta vs tors. theta energy: -46.102
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -525.275289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.275289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.542776 (E_RNA)
where:
Base-Base interactions energy: -372.913
where: short stacking energy: -146.542
Base-Backbone interact. energy: -0.116
local terms energy: -153.683239
where:
bonds (distance) C4'-P energy: -28.258
bonds (distance) P-C4' energy: -31.128
flat angles C4'-P-C4' energy: -28.958
flat angles P-C4'-P energy: -20.011
tors. eta vs tors. theta energy: -45.329
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -527.391663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.391663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.808145 (E_RNA)
where:
Base-Base interactions energy: -370.520
where: short stacking energy: -144.022
Base-Backbone interact. energy: -0.001
local terms energy: -157.286954
where:
bonds (distance) C4'-P energy: -24.591
bonds (distance) P-C4' energy: -26.489
flat angles C4'-P-C4' energy: -33.184
flat angles P-C4'-P energy: -25.690
tors. eta vs tors. theta energy: -47.333
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: 1
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -516.176465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.176465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.828393 (E_RNA)
where:
Base-Base interactions energy: -358.696
where: short stacking energy: -145.892
Base-Backbone interact. energy: -0.006
local terms energy: -158.126580
where:
bonds (distance) C4'-P energy: -32.292
bonds (distance) P-C4' energy: -32.646
flat angles C4'-P-C4' energy: -29.001
flat angles P-C4'-P energy: -21.171
tors. eta vs tors. theta energy: -43.017
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: 8, replica: 7
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -491.212381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.212381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.632139 (E_RNA)
where:
Base-Base interactions energy: -359.869
where: short stacking energy: -132.997
Base-Backbone interact. energy: 1.118
local terms energy: -133.664837
where:
bonds (distance) C4'-P energy: -25.190
bonds (distance) P-C4' energy: -21.517
flat angles C4'-P-C4' energy: -25.990
flat angles P-C4'-P energy: -18.581
tors. eta vs tors. theta energy: -42.387
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -480.632819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.632819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.286146 (E_RNA)
where:
Base-Base interactions energy: -353.097
where: short stacking energy: -134.323
Base-Backbone interact. energy: 1.062
local terms energy: -129.250596
where:
bonds (distance) C4'-P energy: -20.484
bonds (distance) P-C4' energy: -21.488
flat angles C4'-P-C4' energy: -28.838
flat angles P-C4'-P energy: -13.703
tors. eta vs tors. theta energy: -44.738
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: 352
Temperature: 1.350000
Total energy: -428.760004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.760004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.225926 (E_RNA)
where:
Base-Base interactions energy: -314.833
where: short stacking energy: -119.974
Base-Backbone interact. energy: 3.248
local terms energy: -118.640864
where:
bonds (distance) C4'-P energy: -19.823
bonds (distance) P-C4' energy: -17.944
flat angles C4'-P-C4' energy: -25.853
flat angles P-C4'-P energy: -20.693
tors. eta vs tors. theta energy: -34.328
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: 10
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -567.434775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.434775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.474645 (E_RNA)
where:
Base-Base interactions energy: -394.160
where: short stacking energy: -156.475
Base-Backbone interact. energy: -0.240
local terms energy: -173.074833
where:
bonds (distance) C4'-P energy: -30.702
bonds (distance) P-C4' energy: -32.868
flat angles C4'-P-C4' energy: -32.124
flat angles P-C4'-P energy: -28.909
tors. eta vs tors. theta energy: -48.472
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: 2, replica: 6
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -549.659842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.659842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.829131 (E_RNA)
where:
Base-Base interactions energy: -398.335
where: short stacking energy: -157.665
Base-Backbone interact. energy: -0.165
local terms energy: -151.329960
where:
bonds (distance) C4'-P energy: -25.753
bonds (distance) P-C4' energy: -24.435
flat angles C4'-P-C4' energy: -29.933
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -48.680
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: 353
Temperature: 1.000000
Total energy: -528.582792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.582792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.642560 (E_RNA)
where:
Base-Base interactions energy: -371.937
where: short stacking energy: -141.669
Base-Backbone interact. energy: -0.166
local terms energy: -156.539121
where:
bonds (distance) C4'-P energy: -25.079
bonds (distance) P-C4' energy: -31.219
flat angles C4'-P-C4' energy: -34.741
flat angles P-C4'-P energy: -25.421
tors. eta vs tors. theta energy: -40.079
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -533.906137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.906137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.472103 (E_RNA)
where:
Base-Base interactions energy: -377.699
where: short stacking energy: -149.528
Base-Backbone interact. energy: -0.250
local terms energy: -157.154418
where:
bonds (distance) C4'-P energy: -29.295
bonds (distance) P-C4' energy: -31.660
flat angles C4'-P-C4' energy: -28.862
flat angles P-C4'-P energy: -20.864
tors. eta vs tors. theta energy: -46.474
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -529.281681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.281681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.544953 (E_RNA)
where:
Base-Base interactions energy: -384.089
where: short stacking energy: -143.514
Base-Backbone interact. energy: -0.024
local terms energy: -145.431086
where:
bonds (distance) C4'-P energy: -29.526
bonds (distance) P-C4' energy: -23.381
flat angles C4'-P-C4' energy: -25.572
flat angles P-C4'-P energy: -21.050
tors. eta vs tors. theta energy: -45.903
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: 3
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -529.789059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.789059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.850960 (E_RNA)
where:
Base-Base interactions energy: -376.533
where: short stacking energy: -144.910
Base-Backbone interact. energy: -0.011
local terms energy: -153.307111
where:
bonds (distance) C4'-P energy: -28.739
bonds (distance) P-C4' energy: -23.391
flat angles C4'-P-C4' energy: -34.310
flat angles P-C4'-P energy: -15.467
tors. eta vs tors. theta energy: -51.401
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -506.957703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.957703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.123848 (E_RNA)
where:
Base-Base interactions energy: -363.028
where: short stacking energy: -135.581
Base-Backbone interact. energy: -0.029
local terms energy: -144.066498
where:
bonds (distance) C4'-P energy: -25.900
bonds (distance) P-C4' energy: -24.375
flat angles C4'-P-C4' energy: -30.683
flat angles P-C4'-P energy: -18.799
tors. eta vs tors. theta energy: -44.309
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: 8, replica: 4
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -491.394209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.394209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.719037 (E_RNA)
where:
Base-Base interactions energy: -362.227
where: short stacking energy: -134.483
Base-Backbone interact. energy: -0.252
local terms energy: -129.240321
where:
bonds (distance) C4'-P energy: -20.951
bonds (distance) P-C4' energy: -23.128
flat angles C4'-P-C4' energy: -28.854
flat angles P-C4'-P energy: -14.921
tors. eta vs tors. theta energy: -41.386
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: 9, replica: 7
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -486.722564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.722564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.130705 (E_RNA)
where:
Base-Base interactions energy: -363.199
where: short stacking energy: -136.444
Base-Backbone interact. energy: -0.173
local terms energy: -123.758388
where:
bonds (distance) C4'-P energy: -20.077
bonds (distance) P-C4' energy: -18.909
flat angles C4'-P-C4' energy: -25.568
flat angles P-C4'-P energy: -15.355
tors. eta vs tors. theta energy: -43.850
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: 10, replica: 9
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -418.418746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.418746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.230774 (E_RNA)
where:
Base-Base interactions energy: -307.122
where: short stacking energy: -111.237
Base-Backbone interact. energy: 3.283
local terms energy: -117.391467
where:
bonds (distance) C4'-P energy: -22.512
bonds (distance) P-C4' energy: -20.405
flat angles C4'-P-C4' energy: -23.509
flat angles P-C4'-P energy: -21.360
tors. eta vs tors. theta energy: -29.605
Dist. restrs. and SS energy: 2.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -550.278732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.278732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.637305 (E_RNA)
where:
Base-Base interactions energy: -389.363
where: short stacking energy: -150.261
Base-Backbone interact. energy: -0.032
local terms energy: -161.242698
where:
bonds (distance) C4'-P energy: -23.875
bonds (distance) P-C4' energy: -34.446
flat angles C4'-P-C4' energy: -32.190
flat angles P-C4'-P energy: -21.743
tors. eta vs tors. theta energy: -48.989
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -542.333641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.333641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.384427 (E_RNA)
where:
Base-Base interactions energy: -383.759
where: short stacking energy: -145.168
Base-Backbone interact. energy: -0.242
local terms energy: -158.383508
where:
bonds (distance) C4'-P energy: -23.357
bonds (distance) P-C4' energy: -34.085
flat angles C4'-P-C4' energy: -32.718
flat angles P-C4'-P energy: -23.408
tors. eta vs tors. theta energy: -44.814
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: 3, replica: 2
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -520.729560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.729560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.034395 (E_RNA)
where:
Base-Base interactions energy: -375.420
where: short stacking energy: -142.590
Base-Backbone interact. energy: -0.006
local terms energy: -146.802657
where:
bonds (distance) C4'-P energy: -29.666
bonds (distance) P-C4' energy: -27.344
flat angles C4'-P-C4' energy: -25.915
flat angles P-C4'-P energy: -18.113
tors. eta vs tors. theta energy: -45.764
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -533.469858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.469858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.577171 (E_RNA)
where:
Base-Base interactions energy: -379.178
where: short stacking energy: -147.732
Base-Backbone interact. energy: 0.734
local terms energy: -155.132678
where:
bonds (distance) C4'-P energy: -30.308
bonds (distance) P-C4' energy: -25.444
flat angles C4'-P-C4' energy: -31.339
flat angles P-C4'-P energy: -22.062
tors. eta vs tors. theta energy: -45.978
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: 5, replica: 3
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -526.040828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.040828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.460956 (E_RNA)
where:
Base-Base interactions energy: -379.553
where: short stacking energy: -147.959
Base-Backbone interact. energy: -0.025
local terms energy: -146.883316
where:
bonds (distance) C4'-P energy: -21.925
bonds (distance) P-C4' energy: -21.297
flat angles C4'-P-C4' energy: -30.639
flat angles P-C4'-P energy: -27.801
tors. eta vs tors. theta energy: -45.222
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -509.752251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.752251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.882028 (E_RNA)
where:
Base-Base interactions energy: -369.739
where: short stacking energy: -142.237
Base-Backbone interact. energy: -0.008
local terms energy: -140.134747
where:
bonds (distance) C4'-P energy: -23.279
bonds (distance) P-C4' energy: -29.227
flat angles C4'-P-C4' energy: -27.832
flat angles P-C4'-P energy: -15.864
tors. eta vs tors. theta energy: -43.932
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: 7, replica: 4
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -499.251602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.251602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.509543 (E_RNA)
where:
Base-Base interactions energy: -359.380
where: short stacking energy: -135.238
Base-Backbone interact. energy: -0.040
local terms energy: -140.089784
where:
bonds (distance) C4'-P energy: -25.593
bonds (distance) P-C4' energy: -18.819
flat angles C4'-P-C4' energy: -29.319
flat angles P-C4'-P energy: -22.640
tors. eta vs tors. theta energy: -43.718
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: 8, replica: 1
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -490.024995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.024995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.236126 (E_RNA)
where:
Base-Base interactions energy: -354.955
where: short stacking energy: -133.316
Base-Backbone interact. energy: -0.042
local terms energy: -135.239055
where:
bonds (distance) C4'-P energy: -22.312
bonds (distance) P-C4' energy: -22.516
flat angles C4'-P-C4' energy: -26.697
flat angles P-C4'-P energy: -20.526
tors. eta vs tors. theta energy: -43.188
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: 9, replica: 7
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -484.884521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.884521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.280690 (E_RNA)
where:
Base-Base interactions energy: -353.361
where: short stacking energy: -130.381
Base-Backbone interact. energy: -0.001
local terms energy: -131.917845
where:
bonds (distance) C4'-P energy: -22.025
bonds (distance) P-C4' energy: -21.518
flat angles C4'-P-C4' energy: -24.059
flat angles P-C4'-P energy: -19.269
tors. eta vs tors. theta energy: -45.048
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: 10, replica: 9
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -409.626258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.626258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.799723 (E_RNA)
where:
Base-Base interactions energy: -308.655
where: short stacking energy: -104.282
Base-Backbone interact. energy: 3.014
local terms energy: -105.158377
where:
bonds (distance) C4'-P energy: -16.287
bonds (distance) P-C4' energy: -19.728
flat angles C4'-P-C4' energy: -24.263
flat angles P-C4'-P energy: -15.322
tors. eta vs tors. theta energy: -29.558
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: 6
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -553.544417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.544417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.722386 (E_RNA)
where:
Base-Base interactions energy: -397.247
where: short stacking energy: -157.861
Base-Backbone interact. energy: -0.503
local terms energy: -155.971816
where:
bonds (distance) C4'-P energy: -25.088
bonds (distance) P-C4' energy: -28.768
flat angles C4'-P-C4' energy: -31.456
flat angles P-C4'-P energy: -22.011
tors. eta vs tors. theta energy: -48.649
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: 2
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -536.092382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.092382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.197828 (E_RNA)
where:
Base-Base interactions energy: -385.878
where: short stacking energy: -143.356
Base-Backbone interact. energy: -0.223
local terms energy: -150.101263
where:
bonds (distance) C4'-P energy: -27.467
bonds (distance) P-C4' energy: -24.518
flat angles C4'-P-C4' energy: -29.505
flat angles P-C4'-P energy: -22.749
tors. eta vs tors. theta energy: -45.862
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -537.969144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.969144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.176382 (E_RNA)
where:
Base-Base interactions energy: -383.217
where: short stacking energy: -149.230
Base-Backbone interact. energy: -0.016
local terms energy: -154.942977
where:
bonds (distance) C4'-P energy: -28.375
bonds (distance) P-C4' energy: -26.400
flat angles C4'-P-C4' energy: -31.019
flat angles P-C4'-P energy: -19.576
tors. eta vs tors. theta energy: -49.573
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: 4, replica: 3
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -530.983555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.983555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.406803 (E_RNA)
where:
Base-Base interactions energy: -379.686
where: short stacking energy: -146.490
Base-Backbone interact. energy: -0.123
local terms energy: -151.960364
where:
bonds (distance) C4'-P energy: -23.059
bonds (distance) P-C4' energy: -28.408
flat angles C4'-P-C4' energy: -33.271
flat angles P-C4'-P energy: -20.882
tors. eta vs tors. theta energy: -46.341
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -523.433833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.433833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.776646 (E_RNA)
where:
Base-Base interactions energy: -369.965
where: short stacking energy: -140.121
Base-Backbone interact. energy: -0.002
local terms energy: -154.077662
where:
bonds (distance) C4'-P energy: -22.681
bonds (distance) P-C4' energy: -25.397
flat angles C4'-P-C4' energy: -34.100
flat angles P-C4'-P energy: -25.864
tors. eta vs tors. theta energy: -46.036
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -524.238777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.238777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.841263 (E_RNA)
where:
Base-Base interactions energy: -370.783
where: short stacking energy: -140.000
Base-Backbone interact. energy: -0.111
local terms energy: -153.946886
where:
bonds (distance) C4'-P energy: -28.883
bonds (distance) P-C4' energy: -32.992
flat angles C4'-P-C4' energy: -29.018
flat angles P-C4'-P energy: -18.764
tors. eta vs tors. theta energy: -44.290
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: 355
Temperature: 1.200000
Total energy: -493.541164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.541164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.075907 (E_RNA)
where:
Base-Base interactions energy: -354.799
where: short stacking energy: -128.851
Base-Backbone interact. energy: 0.492
local terms energy: -139.768993
where:
bonds (distance) C4'-P energy: -18.050
bonds (distance) P-C4' energy: -32.803
flat angles C4'-P-C4' energy: -24.716
flat angles P-C4'-P energy: -22.067
tors. eta vs tors. theta energy: -42.134
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: 8, replica: 7
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -504.507346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.507346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.222916 (E_RNA)
where:
Base-Base interactions energy: -357.696
where: short stacking energy: -138.957
Base-Backbone interact. energy: -0.001
local terms energy: -147.526240
where:
bonds (distance) C4'-P energy: -27.920
bonds (distance) P-C4' energy: -23.944
flat angles C4'-P-C4' energy: -29.938
flat angles P-C4'-P energy: -19.043
tors. eta vs tors. theta energy: -46.681
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: 9, replica: 1
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -486.706064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.706064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.297280 (E_RNA)
where:
Base-Base interactions energy: -348.670
where: short stacking energy: -124.051
Base-Backbone interact. energy: 0.697
local terms energy: -139.980200
where:
bonds (distance) C4'-P energy: -23.796
bonds (distance) P-C4' energy: -26.568
flat angles C4'-P-C4' energy: -26.259
flat angles P-C4'-P energy: -21.912
tors. eta vs tors. theta energy: -41.446
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -413.164536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.164536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.159290 (E_RNA)
where:
Base-Base interactions energy: -288.662
where: short stacking energy: -92.482
Base-Backbone interact. energy: 0.326
local terms energy: -128.823058
where:
bonds (distance) C4'-P energy: -17.581
bonds (distance) P-C4' energy: -33.462
flat angles C4'-P-C4' energy: -26.533
flat angles P-C4'-P energy: -18.886
tors. eta vs tors. theta energy: -32.361
Dist. restrs. and SS energy: 3.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -553.261299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.261299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.449700 (E_RNA)
where:
Base-Base interactions energy: -395.429
where: short stacking energy: -149.976
Base-Backbone interact. energy: -0.012
local terms energy: -158.205135
where:
bonds (distance) C4'-P energy: -25.169
bonds (distance) P-C4' energy: -29.473
flat angles C4'-P-C4' energy: -34.366
flat angles P-C4'-P energy: -22.300
tors. eta vs tors. theta energy: -46.897
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -556.207990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.207990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.387203 (E_RNA)
where:
Base-Base interactions energy: -381.799
where: short stacking energy: -146.565
Base-Backbone interact. energy: -0.041
local terms energy: -174.546570
where:
bonds (distance) C4'-P energy: -30.395
bonds (distance) P-C4' energy: -33.222
flat angles C4'-P-C4' energy: -35.524
flat angles P-C4'-P energy: -26.934
tors. eta vs tors. theta energy: -48.472
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: 3, replica: 3
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -532.971834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.971834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.158614 (E_RNA)
where:
Base-Base interactions energy: -384.766
where: short stacking energy: -148.918
Base-Backbone interact. energy: -0.009
local terms energy: -148.661798
where:
bonds (distance) C4'-P energy: -26.736
bonds (distance) P-C4' energy: -21.941
flat angles C4'-P-C4' energy: -32.972
flat angles P-C4'-P energy: -22.561
tors. eta vs tors. theta energy: -44.451
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -528.030635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.030635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.706512 (E_RNA)
where:
Base-Base interactions energy: -372.451
where: short stacking energy: -144.301
Base-Backbone interact. energy: -0.506
local terms energy: -155.749266
where:
bonds (distance) C4'-P energy: -29.173
bonds (distance) P-C4' energy: -28.265
flat angles C4'-P-C4' energy: -28.170
flat angles P-C4'-P energy: -21.274
tors. eta vs tors. theta energy: -48.868
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: 4
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -533.583778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.583778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.772909 (E_RNA)
where:
Base-Base interactions energy: -386.309
where: short stacking energy: -144.468
Base-Backbone interact. energy: -0.029
local terms energy: -147.434839
where:
bonds (distance) C4'-P energy: -23.970
bonds (distance) P-C4' energy: -25.085
flat angles C4'-P-C4' energy: -31.066
flat angles P-C4'-P energy: -19.192
tors. eta vs tors. theta energy: -48.122
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: 6, replica: 5
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -517.425946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.425946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.830191 (E_RNA)
where:
Base-Base interactions energy: -360.769
where: short stacking energy: -134.113
Base-Backbone interact. energy: -0.141
local terms energy: -156.920590
where:
bonds (distance) C4'-P energy: -26.085
bonds (distance) P-C4' energy: -32.931
flat angles C4'-P-C4' energy: -30.459
flat angles P-C4'-P energy: -21.631
tors. eta vs tors. theta energy: -45.815
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: 7, replica: 7
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -513.690764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.690764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.897682 (E_RNA)
where:
Base-Base interactions energy: -378.595
where: short stacking energy: -143.967
Base-Backbone interact. energy: -0.030
local terms energy: -135.273159
where:
bonds (distance) C4'-P energy: -17.159
bonds (distance) P-C4' energy: -24.134
flat angles C4'-P-C4' energy: -26.618
flat angles P-C4'-P energy: -21.618
tors. eta vs tors. theta energy: -45.743
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: 8, replica: 8
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -504.066075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.066075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.437349 (E_RNA)
where:
Base-Base interactions energy: -359.440
where: short stacking energy: -139.839
Base-Backbone interact. energy: -0.002
local terms energy: -144.995558
where:
bonds (distance) C4'-P energy: -23.358
bonds (distance) P-C4' energy: -18.129
flat angles C4'-P-C4' energy: -31.200
flat angles P-C4'-P energy: -23.971
tors. eta vs tors. theta energy: -48.338
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: 9, replica: 1
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -489.972367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.972367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.747929 (E_RNA)
where:
Base-Base interactions energy: -350.735
where: short stacking energy: -138.350
Base-Backbone interact. energy: 0.298
local terms energy: -142.150148
where:
bonds (distance) C4'-P energy: -26.260
bonds (distance) P-C4' energy: -21.748
flat angles C4'-P-C4' energy: -29.402
flat angles P-C4'-P energy: -22.821
tors. eta vs tors. theta energy: -41.918
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -400.444094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.444094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.095391 (E_RNA)
where:
Base-Base interactions energy: -288.793
where: short stacking energy: -103.976
Base-Backbone interact. energy: 1.539
local terms energy: -114.840715
where:
bonds (distance) C4'-P energy: -21.335
bonds (distance) P-C4' energy: -25.347
flat angles C4'-P-C4' energy: -20.983
flat angles P-C4'-P energy: -18.390
tors. eta vs tors. theta energy: -28.785
Dist. restrs. and SS energy: 1.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -556.497218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.497218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.788809 (E_RNA)
where:
Base-Base interactions energy: -394.422
where: short stacking energy: -154.784
Base-Backbone interact. energy: -0.010
local terms energy: -163.021556
where:
bonds (distance) C4'-P energy: -31.550
bonds (distance) P-C4' energy: -30.266
flat angles C4'-P-C4' energy: -30.052
flat angles P-C4'-P energy: -24.219
tors. eta vs tors. theta energy: -46.935
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -536.846114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.846114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.085838 (E_RNA)
where:
Base-Base interactions energy: -384.604
where: short stacking energy: -145.233
Base-Backbone interact. energy: -0.005
local terms energy: -152.695240
where:
bonds (distance) C4'-P energy: -29.816
bonds (distance) P-C4' energy: -21.447
flat angles C4'-P-C4' energy: -30.423
flat angles P-C4'-P energy: -24.909
tors. eta vs tors. theta energy: -46.100
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -543.114178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.114178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.514615 (E_RNA)
where:
Base-Base interactions energy: -391.936
where: short stacking energy: -154.082
Base-Backbone interact. energy: -0.029
local terms energy: -151.549185
where:
bonds (distance) C4'-P energy: -25.149
bonds (distance) P-C4' energy: -25.982
flat angles C4'-P-C4' energy: -31.070
flat angles P-C4'-P energy: -23.615
tors. eta vs tors. theta energy: -45.732
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: 4, replica: 4
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -533.226131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.226131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.672141 (E_RNA)
where:
Base-Base interactions energy: -374.486
where: short stacking energy: -138.558
Base-Backbone interact. energy: -0.422
local terms energy: -158.763817
where:
bonds (distance) C4'-P energy: -28.751
bonds (distance) P-C4' energy: -28.492
flat angles C4'-P-C4' energy: -32.753
flat angles P-C4'-P energy: -22.624
tors. eta vs tors. theta energy: -46.145
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: 10
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -519.061085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.061085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.182266 (E_RNA)
where:
Base-Base interactions energy: -374.685
where: short stacking energy: -141.993
Base-Backbone interact. energy: -0.132
local terms energy: -144.365406
where:
bonds (distance) C4'-P energy: -26.906
bonds (distance) P-C4' energy: -30.449
flat angles C4'-P-C4' energy: -27.633
flat angles P-C4'-P energy: -15.872
tors. eta vs tors. theta energy: -43.505
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: 6, replica: 5
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -516.352929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.352929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.587354 (E_RNA)
where:
Base-Base interactions energy: -370.595
where: short stacking energy: -146.009
Base-Backbone interact. energy: -0.404
local terms energy: -145.814503
where:
bonds (distance) C4'-P energy: -28.238
bonds (distance) P-C4' energy: -20.786
flat angles C4'-P-C4' energy: -28.955
flat angles P-C4'-P energy: -23.896
tors. eta vs tors. theta energy: -43.940
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -514.655936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.655936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.918648 (E_RNA)
where:
Base-Base interactions energy: -368.358
where: short stacking energy: -144.989
Base-Backbone interact. energy: 0.071
local terms energy: -147.026020
where:
bonds (distance) C4'-P energy: -21.022
bonds (distance) P-C4' energy: -25.476
flat angles C4'-P-C4' energy: -29.899
flat angles P-C4'-P energy: -25.093
tors. eta vs tors. theta energy: -45.537
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -502.337386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.337386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.918707 (E_RNA)
where:
Base-Base interactions energy: -360.917
where: short stacking energy: -139.123
Base-Backbone interact. energy: -0.033
local terms energy: -142.149268
where:
bonds (distance) C4'-P energy: -27.190
bonds (distance) P-C4' energy: -20.164
flat angles C4'-P-C4' energy: -29.860
flat angles P-C4'-P energy: -21.687
tors. eta vs tors. theta energy: -43.248
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -494.833402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.833402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.975549 (E_RNA)
where:
Base-Base interactions energy: -368.636
where: short stacking energy: -139.720
Base-Backbone interact. energy: -0.164
local terms energy: -126.175343
where:
bonds (distance) C4'-P energy: -19.054
bonds (distance) P-C4' energy: -19.465
flat angles C4'-P-C4' energy: -25.945
flat angles P-C4'-P energy: -19.945
tors. eta vs tors. theta energy: -41.766
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: 10, replica: 9
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -432.182426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.182426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.126330 (E_RNA)
where:
Base-Base interactions energy: -309.380
where: short stacking energy: -113.480
Base-Backbone interact. energy: 5.996
local terms energy: -129.742660
where:
bonds (distance) C4'-P energy: -23.407
bonds (distance) P-C4' energy: -20.375
flat angles C4'-P-C4' energy: -33.362
flat angles P-C4'-P energy: -17.884
tors. eta vs tors. theta energy: -34.715
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: 3
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -558.624969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.624969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.703594 (E_RNA)
where:
Base-Base interactions energy: -397.279
where: short stacking energy: -150.411
Base-Backbone interact. energy: -0.000
local terms energy: -165.266140
where:
bonds (distance) C4'-P energy: -21.223
bonds (distance) P-C4' energy: -33.249
flat angles C4'-P-C4' energy: -34.719
flat angles P-C4'-P energy: -26.906
tors. eta vs tors. theta energy: -49.169
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.842 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -538.221437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.221437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.438432 (E_RNA)
where:
Base-Base interactions energy: -388.124
where: short stacking energy: -149.061
Base-Backbone interact. energy: -0.134
local terms energy: -150.180799
where:
bonds (distance) C4'-P energy: -27.531
bonds (distance) P-C4' energy: -25.273
flat angles C4'-P-C4' energy: -25.551
flat angles P-C4'-P energy: -25.105
tors. eta vs tors. theta energy: -46.721
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: 358
Temperature: 1.000000
Total energy: -543.915662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.915662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.330470 (E_RNA)
where:
Base-Base interactions energy: -386.621
where: short stacking energy: -150.736
Base-Backbone interact. energy: -0.042
local terms energy: -158.177365
where:
bonds (distance) C4'-P energy: -23.776
bonds (distance) P-C4' energy: -28.256
flat angles C4'-P-C4' energy: -32.676
flat angles P-C4'-P energy: -24.304
tors. eta vs tors. theta energy: -49.166
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -532.847807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.847807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.019607 (E_RNA)
where:
Base-Base interactions energy: -375.385
where: short stacking energy: -139.547
Base-Backbone interact. energy: -0.020
local terms energy: -157.614329
where:
bonds (distance) C4'-P energy: -29.472
bonds (distance) P-C4' energy: -30.593
flat angles C4'-P-C4' energy: -26.622
flat angles P-C4'-P energy: -23.961
tors. eta vs tors. theta energy: -46.967
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: 5, replica: 5
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -531.197836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.197836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.417755 (E_RNA)
where:
Base-Base interactions energy: -379.185
where: short stacking energy: -144.148
Base-Backbone interact. energy: -0.030
local terms energy: -152.202606
where:
bonds (distance) C4'-P energy: -22.238
bonds (distance) P-C4' energy: -28.505
flat angles C4'-P-C4' energy: -30.520
flat angles P-C4'-P energy: -23.395
tors. eta vs tors. theta energy: -47.545
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: 6, replica: 10
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -515.639692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.639692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.778002 (E_RNA)
where:
Base-Base interactions energy: -370.347
where: short stacking energy: -141.336
Base-Backbone interact. energy: 3.239
local terms energy: -148.669887
where:
bonds (distance) C4'-P energy: -22.547
bonds (distance) P-C4' energy: -29.026
flat angles C4'-P-C4' energy: -30.565
flat angles P-C4'-P energy: -19.761
tors. eta vs tors. theta energy: -46.771
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: 7, replica: 7
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -507.107792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.107792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.304302 (E_RNA)
where:
Base-Base interactions energy: -366.192
where: short stacking energy: -135.236
Base-Backbone interact. energy: 0.015
local terms energy: -141.126644
where:
bonds (distance) C4'-P energy: -24.305
bonds (distance) P-C4' energy: -24.388
flat angles C4'-P-C4' energy: -24.415
flat angles P-C4'-P energy: -22.902
tors. eta vs tors. theta energy: -45.117
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: 8, replica: 1
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -499.015465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.015465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.182280 (E_RNA)
where:
Base-Base interactions energy: -348.990
where: short stacking energy: -134.190
Base-Backbone interact. energy: -0.003
local terms energy: -151.695127
where:
bonds (distance) C4'-P energy: -24.991
bonds (distance) P-C4' energy: -24.868
flat angles C4'-P-C4' energy: -34.988
flat angles P-C4'-P energy: -23.073
tors. eta vs tors. theta energy: -43.774
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -413.692677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.692677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.459344 (E_RNA)
where:
Base-Base interactions energy: -297.900
where: short stacking energy: -105.475
Base-Backbone interact. energy: -0.679
local terms energy: -116.880654
where:
bonds (distance) C4'-P energy: -13.361
bonds (distance) P-C4' energy: -26.489
flat angles C4'-P-C4' energy: -25.175
flat angles P-C4'-P energy: -19.948
tors. eta vs tors. theta energy: -31.908
Dist. restrs. and SS energy: 1.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -492.721968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.721968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.178826 (E_RNA)
where:
Base-Base interactions energy: -349.530
where: short stacking energy: -131.471
Base-Backbone interact. energy: -0.010
local terms energy: -143.712542
where:
bonds (distance) C4'-P energy: -18.108
bonds (distance) P-C4' energy: -26.279
flat angles C4'-P-C4' energy: -34.009
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -42.682
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -547.920802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.920802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.984838 (E_RNA)
where:
Base-Base interactions energy: -382.214
where: short stacking energy: -147.314
Base-Backbone interact. energy: -0.002
local terms energy: -166.258910
where:
bonds (distance) C4'-P energy: -27.872
bonds (distance) P-C4' energy: -31.162
flat angles C4'-P-C4' energy: -33.504
flat angles P-C4'-P energy: -24.746
tors. eta vs tors. theta energy: -48.974
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -551.168558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.168558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.559036 (E_RNA)
where:
Base-Base interactions energy: -391.764
where: short stacking energy: -146.361
Base-Backbone interact. energy: -0.151
local terms energy: -159.971207
where:
bonds (distance) C4'-P energy: -28.535
bonds (distance) P-C4' energy: -27.059
flat angles C4'-P-C4' energy: -30.671
flat angles P-C4'-P energy: -24.462
tors. eta vs tors. theta energy: -49.245
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -535.210746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.210746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.490303 (E_RNA)
where:
Base-Base interactions energy: -386.299
where: short stacking energy: -143.289
Base-Backbone interact. energy: -0.037
local terms energy: -149.154908
where:
bonds (distance) C4'-P energy: -23.648
bonds (distance) P-C4' energy: -27.529
flat angles C4'-P-C4' energy: -33.663
flat angles P-C4'-P energy: -22.739
tors. eta vs tors. theta energy: -41.577
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: 5
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -538.907424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.907424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.228796 (E_RNA)
where:
Base-Base interactions energy: -383.952
where: short stacking energy: -148.452
Base-Backbone interact. energy: -0.170
local terms energy: -155.106375
where:
bonds (distance) C4'-P energy: -28.500
bonds (distance) P-C4' energy: -24.707
flat angles C4'-P-C4' energy: -34.724
flat angles P-C4'-P energy: -22.579
tors. eta vs tors. theta energy: -44.596
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -528.393289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.393289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.764486 (E_RNA)
where:
Base-Base interactions energy: -381.645
where: short stacking energy: -152.496
Base-Backbone interact. energy: -0.003
local terms energy: -147.421305
where:
bonds (distance) C4'-P energy: -24.863
bonds (distance) P-C4' energy: -26.848
flat angles C4'-P-C4' energy: -26.586
flat angles P-C4'-P energy: -21.292
tors. eta vs tors. theta energy: -47.832
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -508.028044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.028044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.304152 (E_RNA)
where:
Base-Base interactions energy: -365.953
where: short stacking energy: -139.614
Base-Backbone interact. energy: -0.306
local terms energy: -142.044794
where:
bonds (distance) C4'-P energy: -22.862
bonds (distance) P-C4' energy: -28.632
flat angles C4'-P-C4' energy: -24.569
flat angles P-C4'-P energy: -23.165
tors. eta vs tors. theta energy: -42.817
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: 7, replica: 7
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -507.065693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.065693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.918938 (E_RNA)
where:
Base-Base interactions energy: -361.298
where: short stacking energy: -138.753
Base-Backbone interact. energy: -0.013
local terms energy: -146.607759
where:
bonds (distance) C4'-P energy: -25.631
bonds (distance) P-C4' energy: -20.002
flat angles C4'-P-C4' energy: -32.590
flat angles P-C4'-P energy: -23.778
tors. eta vs tors. theta energy: -44.606
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -508.349776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.349776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.638940 (E_RNA)
where:
Base-Base interactions energy: -371.121
where: short stacking energy: -142.212
Base-Backbone interact. energy: -0.023
local terms energy: -137.494895
where:
bonds (distance) C4'-P energy: -23.134
bonds (distance) P-C4' energy: -18.264
flat angles C4'-P-C4' energy: -27.317
flat angles P-C4'-P energy: -24.611
tors. eta vs tors. theta energy: -44.169
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: 9, replica: 9
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -431.243050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.243050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.369269 (E_RNA)
where:
Base-Base interactions energy: -328.424
where: short stacking energy: -115.885
Base-Backbone interact. energy: 0.160
local terms energy: -105.105312
where:
bonds (distance) C4'-P energy: -24.405
bonds (distance) P-C4' energy: -13.928
flat angles C4'-P-C4' energy: -24.463
flat angles P-C4'-P energy: -11.247
tors. eta vs tors. theta energy: -31.062
Dist. restrs. and SS energy: 2.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -475.099224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.099224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.182303 (E_RNA)
where:
Base-Base interactions energy: -347.763
where: short stacking energy: -128.301
Base-Backbone interact. energy: 0.797
local terms energy: -129.859985
where:
bonds (distance) C4'-P energy: -18.966
bonds (distance) P-C4' energy: -19.790
flat angles C4'-P-C4' energy: -29.669
flat angles P-C4'-P energy: -19.414
tors. eta vs tors. theta energy: -42.020
Dist. restrs. and SS energy: 1.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -558.673261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.673261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.096127 (E_RNA)
where:
Base-Base interactions energy: -394.555
where: short stacking energy: -152.556
Base-Backbone interact. energy: -0.211
local terms energy: -164.829960
where:
bonds (distance) C4'-P energy: -23.791
bonds (distance) P-C4' energy: -33.338
flat angles C4'-P-C4' energy: -32.316
flat angles P-C4'-P energy: -24.429
tors. eta vs tors. theta energy: -50.955
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -556.042146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.042146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.485932 (E_RNA)
where:
Base-Base interactions energy: -389.947
where: short stacking energy: -152.920
Base-Backbone interact. energy: -0.011
local terms energy: -167.073962
where:
bonds (distance) C4'-P energy: -24.215
bonds (distance) P-C4' energy: -30.275
flat angles C4'-P-C4' energy: -31.983
flat angles P-C4'-P energy: -28.305
tors. eta vs tors. theta energy: -52.297
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -535.897048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.897048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.233250 (E_RNA)
where:
Base-Base interactions energy: -380.014
where: short stacking energy: -146.346
Base-Backbone interact. energy: -0.046
local terms energy: -156.287720
where:
bonds (distance) C4'-P energy: -26.375
bonds (distance) P-C4' energy: -28.790
flat angles C4'-P-C4' energy: -32.292
flat angles P-C4'-P energy: -24.304
tors. eta vs tors. theta energy: -44.527
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -539.507557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.507557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.022035 (E_RNA)
where:
Base-Base interactions energy: -381.908
where: short stacking energy: -149.325
Base-Backbone interact. energy: -0.096
local terms energy: -158.017662
where:
bonds (distance) C4'-P energy: -22.823
bonds (distance) P-C4' energy: -31.611
flat angles C4'-P-C4' energy: -29.896
flat angles P-C4'-P energy: -26.064
tors. eta vs tors. theta energy: -47.623
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -541.693741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.693741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.143632 (E_RNA)
where:
Base-Base interactions energy: -389.877
where: short stacking energy: -153.407
Base-Backbone interact. energy: -0.001
local terms energy: -153.985474
where:
bonds (distance) C4'-P energy: -21.271
bonds (distance) P-C4' energy: -27.432
flat angles C4'-P-C4' energy: -29.835
flat angles P-C4'-P energy: -27.570
tors. eta vs tors. theta energy: -47.878
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -499.534550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.534550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.857232 (E_RNA)
where:
Base-Base interactions energy: -363.226
where: short stacking energy: -134.546
Base-Backbone interact. energy: -0.037
local terms energy: -136.593464
where:
bonds (distance) C4'-P energy: -20.212
bonds (distance) P-C4' energy: -30.367
flat angles C4'-P-C4' energy: -28.790
flat angles P-C4'-P energy: -15.500
tors. eta vs tors. theta energy: -41.724
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -502.141533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.141533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.852013 (E_RNA)
where:
Base-Base interactions energy: -363.938
where: short stacking energy: -141.647
Base-Backbone interact. energy: -0.016
local terms energy: -139.082617
where:
bonds (distance) C4'-P energy: -21.690
bonds (distance) P-C4' energy: -20.692
flat angles C4'-P-C4' energy: -31.225
flat angles P-C4'-P energy: -19.825
tors. eta vs tors. theta energy: -45.650
Dist. restrs. and SS energy: 0.710 (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: 7
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -498.977411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.977411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.656832 (E_RNA)
where:
Base-Base interactions energy: -362.661
where: short stacking energy: -137.699
Base-Backbone interact. energy: 1.189
local terms energy: -138.355218
where:
bonds (distance) C4'-P energy: -13.720
bonds (distance) P-C4' energy: -23.913
flat angles C4'-P-C4' energy: -30.537
flat angles P-C4'-P energy: -25.913
tors. eta vs tors. theta energy: -44.273
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -497.882444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.882444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.499945 (E_RNA)
where:
Base-Base interactions energy: -363.632
where: short stacking energy: -132.546
Base-Backbone interact. energy: -0.014
local terms energy: -134.854615
where:
bonds (distance) C4'-P energy: -28.616
bonds (distance) P-C4' energy: -22.337
flat angles C4'-P-C4' energy: -28.722
flat angles P-C4'-P energy: -8.592
tors. eta vs tors. theta energy: -46.588
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: 10, replica: 9
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -437.319189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.319189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.605450 (E_RNA)
where:
Base-Base interactions energy: -307.641
where: short stacking energy: -108.514
Base-Backbone interact. energy: 2.742
local terms energy: -133.706085
where:
bonds (distance) C4'-P energy: -25.117
bonds (distance) P-C4' energy: -30.370
flat angles C4'-P-C4' energy: -26.688
flat angles P-C4'-P energy: -18.108
tors. eta vs tors. theta energy: -33.423
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -569.199846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.199846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.356399 (E_RNA)
where:
Base-Base interactions energy: -401.293
where: short stacking energy: -153.930
Base-Backbone interact. energy: -0.125
local terms energy: -167.937787
where:
bonds (distance) C4'-P energy: -27.758
bonds (distance) P-C4' energy: -27.968
flat angles C4'-P-C4' energy: -36.288
flat angles P-C4'-P energy: -25.980
tors. eta vs tors. theta energy: -49.944
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: 3
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -556.674661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.674661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.048290 (E_RNA)
where:
Base-Base interactions energy: -396.441
where: short stacking energy: -152.878
Base-Backbone interact. energy: -0.000
local terms energy: -161.367550
where:
bonds (distance) C4'-P energy: -29.980
bonds (distance) P-C4' energy: -22.311
flat angles C4'-P-C4' energy: -33.726
flat angles P-C4'-P energy: -27.089
tors. eta vs tors. theta energy: -48.261
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -540.107588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.107588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.499040 (E_RNA)
where:
Base-Base interactions energy: -374.240
where: short stacking energy: -141.732
Base-Backbone interact. energy: 0.521
local terms energy: -167.385887
where:
bonds (distance) C4'-P energy: -27.141
bonds (distance) P-C4' energy: -30.398
flat angles C4'-P-C4' energy: -34.475
flat angles P-C4'-P energy: -24.949
tors. eta vs tors. theta energy: -50.422
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -532.585310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.585310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.993370 (E_RNA)
where:
Base-Base interactions energy: -376.439
where: short stacking energy: -147.778
Base-Backbone interact. energy: -0.173
local terms energy: -156.381773
where:
bonds (distance) C4'-P energy: -28.346
bonds (distance) P-C4' energy: -24.082
flat angles C4'-P-C4' energy: -33.823
flat angles P-C4'-P energy: -21.208
tors. eta vs tors. theta energy: -48.923
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: 2
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -522.358452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.358452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.115187 (E_RNA)
where:
Base-Base interactions energy: -371.971
where: short stacking energy: -141.876
Base-Backbone interact. energy: -0.001
local terms energy: -151.349140
where:
bonds (distance) C4'-P energy: -28.235
bonds (distance) P-C4' energy: -26.933
flat angles C4'-P-C4' energy: -31.100
flat angles P-C4'-P energy: -20.021
tors. eta vs tors. theta energy: -45.060
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -506.503312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.503312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.942313 (E_RNA)
where:
Base-Base interactions energy: -367.828
where: short stacking energy: -135.201
Base-Backbone interact. energy: -0.164
local terms energy: -140.535369
where:
bonds (distance) C4'-P energy: -28.312
bonds (distance) P-C4' energy: -23.467
flat angles C4'-P-C4' energy: -29.054
flat angles P-C4'-P energy: -15.287
tors. eta vs tors. theta energy: -44.415
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -490.665992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.665992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.964036 (E_RNA)
where:
Base-Base interactions energy: -357.900
where: short stacking energy: -129.913
Base-Backbone interact. energy: -0.009
local terms energy: -133.055039
where:
bonds (distance) C4'-P energy: -19.915
bonds (distance) P-C4' energy: -21.436
flat angles C4'-P-C4' energy: -30.917
flat angles P-C4'-P energy: -20.100
tors. eta vs tors. theta energy: -40.686
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: 8
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -495.011852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.011852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.331530 (E_RNA)
where:
Base-Base interactions energy: -352.153
where: short stacking energy: -128.058
Base-Backbone interact. energy: -0.058
local terms energy: -143.120244
where:
bonds (distance) C4'-P energy: -22.533
bonds (distance) P-C4' energy: -29.692
flat angles C4'-P-C4' energy: -30.332
flat angles P-C4'-P energy: -15.815
tors. eta vs tors. theta energy: -44.747
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: 7
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -486.008046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.008046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.383950 (E_RNA)
where:
Base-Base interactions energy: -350.191
where: short stacking energy: -133.408
Base-Backbone interact. energy: -0.012
local terms energy: -136.181227
where:
bonds (distance) C4'-P energy: -16.376
bonds (distance) P-C4' energy: -23.121
flat angles C4'-P-C4' energy: -31.252
flat angles P-C4'-P energy: -21.108
tors. eta vs tors. theta energy: -44.325
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: 10, replica: 9
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -434.094512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.094512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.220434 (E_RNA)
where:
Base-Base interactions energy: -325.213
where: short stacking energy: -101.327
Base-Backbone interact. energy: 0.478
local terms energy: -109.485574
where:
bonds (distance) C4'-P energy: -23.437
bonds (distance) P-C4' energy: -13.968
flat angles C4'-P-C4' energy: -28.397
flat angles P-C4'-P energy: -16.369
tors. eta vs tors. theta energy: -27.314
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: 1, replica: 3
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -546.278311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.278311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.438299 (E_RNA)
where:
Base-Base interactions energy: -384.083
where: short stacking energy: -145.790
Base-Backbone interact. energy: -0.104
local terms energy: -162.251559
where:
bonds (distance) C4'-P energy: -28.342
bonds (distance) P-C4' energy: -31.798
flat angles C4'-P-C4' energy: -31.120
flat angles P-C4'-P energy: -23.656
tors. eta vs tors. theta energy: -47.334
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: 4
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -541.393531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.393531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.509382 (E_RNA)
where:
Base-Base interactions energy: -387.532
where: short stacking energy: -151.588
Base-Backbone interact. energy: -0.340
local terms energy: -153.637162
where:
bonds (distance) C4'-P energy: -28.180
bonds (distance) P-C4' energy: -28.890
flat angles C4'-P-C4' energy: -30.932
flat angles P-C4'-P energy: -20.430
tors. eta vs tors. theta energy: -45.205
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: 5
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -535.509766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.509766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.789601 (E_RNA)
where:
Base-Base interactions energy: -382.100
where: short stacking energy: -148.530
Base-Backbone interact. energy: -0.043
local terms energy: -154.401390
where:
bonds (distance) C4'-P energy: -22.867
bonds (distance) P-C4' energy: -28.693
flat angles C4'-P-C4' energy: -32.381
flat angles P-C4'-P energy: -21.628
tors. eta vs tors. theta energy: -48.833
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -534.315821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.315821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.487700 (E_RNA)
where:
Base-Base interactions energy: -388.783
where: short stacking energy: -151.363
Base-Backbone interact. energy: -0.002
local terms energy: -145.702376
where:
bonds (distance) C4'-P energy: -20.099
bonds (distance) P-C4' energy: -28.429
flat angles C4'-P-C4' energy: -30.563
flat angles P-C4'-P energy: -22.547
tors. eta vs tors. theta energy: -44.064
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: 5, replica: 2
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -544.666924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.666924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.835413 (E_RNA)
where:
Base-Base interactions energy: -385.062
where: short stacking energy: -148.047
Base-Backbone interact. energy: -0.348
local terms energy: -159.425717
where:
bonds (distance) C4'-P energy: -27.899
bonds (distance) P-C4' energy: -32.069
flat angles C4'-P-C4' energy: -32.070
flat angles P-C4'-P energy: -21.796
tors. eta vs tors. theta energy: -45.592
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -515.216058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.216058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.615980 (E_RNA)
where:
Base-Base interactions energy: -365.358
where: short stacking energy: -139.785
Base-Backbone interact. energy: -0.002
local terms energy: -150.689121
where:
bonds (distance) C4'-P energy: -26.794
bonds (distance) P-C4' energy: -28.174
flat angles C4'-P-C4' energy: -29.334
flat angles P-C4'-P energy: -22.824
tors. eta vs tors. theta energy: -43.563
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -506.281606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.281606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.534262 (E_RNA)
where:
Base-Base interactions energy: -354.926
where: short stacking energy: -130.609
Base-Backbone interact. energy: -0.215
local terms energy: -151.393547
where:
bonds (distance) C4'-P energy: -29.961
bonds (distance) P-C4' energy: -29.519
flat angles C4'-P-C4' energy: -28.777
flat angles P-C4'-P energy: -22.520
tors. eta vs tors. theta energy: -40.616
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: 8, replica: 10
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -486.012154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.012154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.476140 (E_RNA)
where:
Base-Base interactions energy: -347.482
where: short stacking energy: -128.658
Base-Backbone interact. energy: -0.142
local terms energy: -139.475739
where:
bonds (distance) C4'-P energy: -20.842
bonds (distance) P-C4' energy: -28.363
flat angles C4'-P-C4' energy: -28.193
flat angles P-C4'-P energy: -18.925
tors. eta vs tors. theta energy: -43.154
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -476.387005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.387005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.449407 (E_RNA)
where:
Base-Base interactions energy: -347.225
where: short stacking energy: -125.523
Base-Backbone interact. energy: -1.202
local terms energy: -129.022376
where:
bonds (distance) C4'-P energy: -16.476
bonds (distance) P-C4' energy: -28.009
flat angles C4'-P-C4' energy: -25.281
flat angles P-C4'-P energy: -19.441
tors. eta vs tors. theta energy: -39.815
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: 9
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -439.131845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.131845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.725146 (E_RNA)
where:
Base-Base interactions energy: -318.911
where: short stacking energy: -112.594
Base-Backbone interact. energy: -1.578
local terms energy: -119.236356
where:
bonds (distance) C4'-P energy: -22.397
bonds (distance) P-C4' energy: -25.966
flat angles C4'-P-C4' energy: -21.003
flat angles P-C4'-P energy: -19.797
tors. eta vs tors. theta energy: -30.073
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: 1, replica: 3
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -555.291971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.291971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.609366 (E_RNA)
where:
Base-Base interactions energy: -391.235
where: short stacking energy: -151.665
Base-Backbone interact. energy: -0.304
local terms energy: -164.742056
where:
bonds (distance) C4'-P energy: -27.513
bonds (distance) P-C4' energy: -27.581
flat angles C4'-P-C4' energy: -30.864
flat angles P-C4'-P energy: -28.621
tors. eta vs tors. theta energy: -50.163
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -540.393300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.393300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.447363 (E_RNA)
where:
Base-Base interactions energy: -385.509
where: short stacking energy: -149.535
Base-Backbone interact. energy: -0.033
local terms energy: -154.905299
where:
bonds (distance) C4'-P energy: -24.504
bonds (distance) P-C4' energy: -30.099
flat angles C4'-P-C4' energy: -33.053
flat angles P-C4'-P energy: -24.058
tors. eta vs tors. theta energy: -43.192
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -559.285782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.285782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.346224 (E_RNA)
where:
Base-Base interactions energy: -398.198
where: short stacking energy: -158.992
Base-Backbone interact. energy: -0.000
local terms energy: -161.148002
where:
bonds (distance) C4'-P energy: -28.814
bonds (distance) P-C4' energy: -28.037
flat angles C4'-P-C4' energy: -30.912
flat angles P-C4'-P energy: -22.688
tors. eta vs tors. theta energy: -50.697
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -528.095337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.095337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.139635 (E_RNA)
where:
Base-Base interactions energy: -376.530
where: short stacking energy: -142.939
Base-Backbone interact. energy: -0.177
local terms energy: -151.757186
where:
bonds (distance) C4'-P energy: -27.006
bonds (distance) P-C4' energy: -24.920
flat angles C4'-P-C4' energy: -29.192
flat angles P-C4'-P energy: -27.188
tors. eta vs tors. theta energy: -43.451
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -515.049870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.049870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.794138 (E_RNA)
where:
Base-Base interactions energy: -373.459
where: short stacking energy: -149.073
Base-Backbone interact. energy: -0.001
local terms energy: -142.334949
where:
bonds (distance) C4'-P energy: -19.453
bonds (distance) P-C4' energy: -25.674
flat angles C4'-P-C4' energy: -28.058
flat angles P-C4'-P energy: -25.414
tors. eta vs tors. theta energy: -43.735
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: 8
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -503.347280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.347280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.915105 (E_RNA)
where:
Base-Base interactions energy: -365.236
where: short stacking energy: -137.374
Base-Backbone interact. energy: -0.002
local terms energy: -138.677251
where:
bonds (distance) C4'-P energy: -21.302
bonds (distance) P-C4' energy: -23.730
flat angles C4'-P-C4' energy: -30.410
flat angles P-C4'-P energy: -19.885
tors. eta vs tors. theta energy: -43.351
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: 7, replica: 1
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -506.186045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.186045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.424653 (E_RNA)
where:
Base-Base interactions energy: -355.609
where: short stacking energy: -134.891
Base-Backbone interact. energy: -0.192
local terms energy: -152.960358
where:
bonds (distance) C4'-P energy: -29.789
bonds (distance) P-C4' energy: -26.838
flat angles C4'-P-C4' energy: -29.959
flat angles P-C4'-P energy: -22.191
tors. eta vs tors. theta energy: -44.183
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.336 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -507.061036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.061036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.364537 (E_RNA)
where:
Base-Base interactions energy: -368.589
where: short stacking energy: -140.161
Base-Backbone interact. energy: -0.004
local terms energy: -138.771602
where:
bonds (distance) C4'-P energy: -16.790
bonds (distance) P-C4' energy: -23.865
flat angles C4'-P-C4' energy: -31.686
flat angles P-C4'-P energy: -22.888
tors. eta vs tors. theta energy: -43.543
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: 9, replica: 10
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -479.021116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.021116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.193648 (E_RNA)
where:
Base-Base interactions energy: -342.951
where: short stacking energy: -126.421
Base-Backbone interact. energy: -0.245
local terms energy: -137.929538
where:
bonds (distance) C4'-P energy: -26.987
bonds (distance) P-C4' energy: -22.587
flat angles C4'-P-C4' energy: -25.414
flat angles P-C4'-P energy: -22.996
tors. eta vs tors. theta energy: -39.945
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.931 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -427.343069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.343069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.649902 (E_RNA)
where:
Base-Base interactions energy: -312.466
where: short stacking energy: -110.281
Base-Backbone interact. energy: 3.970
local terms energy: -120.154330
where:
bonds (distance) C4'-P energy: -17.983
bonds (distance) P-C4' energy: -26.585
flat angles C4'-P-C4' energy: -24.733
flat angles P-C4'-P energy: -19.842
tors. eta vs tors. theta energy: -31.011
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -561.969100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.969100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.051961 (E_RNA)
where:
Base-Base interactions energy: -396.285
where: short stacking energy: -154.101
Base-Backbone interact. energy: -0.001
local terms energy: -165.765648
where:
bonds (distance) C4'-P energy: -26.665
bonds (distance) P-C4' energy: -28.553
flat angles C4'-P-C4' energy: -35.230
flat angles P-C4'-P energy: -27.092
tors. eta vs tors. theta energy: -48.226
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -542.101272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.101272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.239551 (E_RNA)
where:
Base-Base interactions energy: -391.608
where: short stacking energy: -152.921
Base-Backbone interact. energy: -0.391
local terms energy: -151.080296
where:
bonds (distance) C4'-P energy: -20.435
bonds (distance) P-C4' energy: -30.524
flat angles C4'-P-C4' energy: -30.884
flat angles P-C4'-P energy: -19.519
tors. eta vs tors. theta energy: -49.719
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -556.877094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.877094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.474823 (E_RNA)
where:
Base-Base interactions energy: -391.114
where: short stacking energy: -154.230
Base-Backbone interact. energy: -0.000
local terms energy: -166.360392
where:
bonds (distance) C4'-P energy: -30.437
bonds (distance) P-C4' energy: -27.873
flat angles C4'-P-C4' energy: -33.356
flat angles P-C4'-P energy: -25.899
tors. eta vs tors. theta energy: -48.795
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -539.252491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.252491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.653429 (E_RNA)
where:
Base-Base interactions energy: -378.280
where: short stacking energy: -149.740
Base-Backbone interact. energy: -0.008
local terms energy: -161.365845
where:
bonds (distance) C4'-P energy: -32.858
bonds (distance) P-C4' energy: -24.745
flat angles C4'-P-C4' energy: -32.261
flat angles P-C4'-P energy: -23.457
tors. eta vs tors. theta energy: -48.044
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: 5, replica: 6
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -523.424574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.424574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.745386 (E_RNA)
where:
Base-Base interactions energy: -381.583
where: short stacking energy: -136.723
Base-Backbone interact. energy: -0.099
local terms energy: -142.063621
where:
bonds (distance) C4'-P energy: -23.815
bonds (distance) P-C4' energy: -28.465
flat angles C4'-P-C4' energy: -24.180
flat angles P-C4'-P energy: -23.474
tors. eta vs tors. theta energy: -42.130
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: 6, replica: 8
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -505.654723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.654723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.711511 (E_RNA)
where:
Base-Base interactions energy: -363.865
where: short stacking energy: -135.431
Base-Backbone interact. energy: -0.074
local terms energy: -141.772890
where:
bonds (distance) C4'-P energy: -24.152
bonds (distance) P-C4' energy: -27.314
flat angles C4'-P-C4' energy: -26.859
flat angles P-C4'-P energy: -19.825
tors. eta vs tors. theta energy: -43.623
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: 7
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -522.908147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.908147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.234782 (E_RNA)
where:
Base-Base interactions energy: -378.971
where: short stacking energy: -143.818
Base-Backbone interact. energy: -0.001
local terms energy: -144.262271
where:
bonds (distance) C4'-P energy: -18.599
bonds (distance) P-C4' energy: -27.198
flat angles C4'-P-C4' energy: -30.376
flat angles P-C4'-P energy: -19.181
tors. eta vs tors. theta energy: -48.908
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: 364
Temperature: 1.250000
Total energy: -493.148010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.148010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.622569 (E_RNA)
where:
Base-Base interactions energy: -363.672
where: short stacking energy: -140.185
Base-Backbone interact. energy: -0.598
local terms energy: -129.352831
where:
bonds (distance) C4'-P energy: -23.446
bonds (distance) P-C4' energy: -15.304
flat angles C4'-P-C4' energy: -26.999
flat angles P-C4'-P energy: -19.045
tors. eta vs tors. theta energy: -44.559
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -446.231664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.231664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.730572 (E_RNA)
where:
Base-Base interactions energy: -326.939
where: short stacking energy: -116.508
Base-Backbone interact. energy: 0.514
local terms energy: -120.305072
where:
bonds (distance) C4'-P energy: -15.631
bonds (distance) P-C4' energy: -19.310
flat angles C4'-P-C4' energy: -29.358
flat angles P-C4'-P energy: -21.434
tors. eta vs tors. theta energy: -34.572
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: 10, replica: 10
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -461.528599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.528599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.663146 (E_RNA)
where:
Base-Base interactions energy: -337.970
where: short stacking energy: -126.946
Base-Backbone interact. energy: -0.099
local terms energy: -123.594324
where:
bonds (distance) C4'-P energy: -18.352
bonds (distance) P-C4' energy: -21.254
flat angles C4'-P-C4' energy: -25.185
flat angles P-C4'-P energy: -20.414
tors. eta vs tors. theta energy: -38.390
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: 1, replica: 5
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -573.452187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.452187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.629699 (E_RNA)
where:
Base-Base interactions energy: -409.599
where: short stacking energy: -165.749
Base-Backbone interact. energy: -0.002
local terms energy: -164.032338
where:
bonds (distance) C4'-P energy: -28.284
bonds (distance) P-C4' energy: -27.775
flat angles C4'-P-C4' energy: -33.486
flat angles P-C4'-P energy: -25.219
tors. eta vs tors. theta energy: -49.268
Dist. restrs. and SS energy: 0.178 (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: 2
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -548.555244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.555244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.678552 (E_RNA)
where:
Base-Base interactions energy: -384.409
where: short stacking energy: -149.979
Base-Backbone interact. energy: -0.041
local terms energy: -164.228678
where:
bonds (distance) C4'-P energy: -26.936
bonds (distance) P-C4' energy: -30.245
flat angles C4'-P-C4' energy: -34.816
flat angles P-C4'-P energy: -21.860
tors. eta vs tors. theta energy: -50.372
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: 3
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -538.283463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.283463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.802927 (E_RNA)
where:
Base-Base interactions energy: -374.560
where: short stacking energy: -142.354
Base-Backbone interact. energy: -0.001
local terms energy: -166.207136
where:
bonds (distance) C4'-P energy: -29.815
bonds (distance) P-C4' energy: -30.200
flat angles C4'-P-C4' energy: -34.467
flat angles P-C4'-P energy: -26.068
tors. eta vs tors. theta energy: -45.658
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.965 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -540.185230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.185230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.692833 (E_RNA)
where:
Base-Base interactions energy: -380.666
where: short stacking energy: -148.984
Base-Backbone interact. energy: 1.436
local terms energy: -161.463613
where:
bonds (distance) C4'-P energy: -28.694
bonds (distance) P-C4' energy: -31.989
flat angles C4'-P-C4' energy: -29.450
flat angles P-C4'-P energy: -22.912
tors. eta vs tors. theta energy: -48.419
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: 6
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -512.187689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.187689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.742580 (E_RNA)
where:
Base-Base interactions energy: -364.728
where: short stacking energy: -136.548
Base-Backbone interact. energy: -0.105
local terms energy: -147.909519
where:
bonds (distance) C4'-P energy: -25.365
bonds (distance) P-C4' energy: -30.950
flat angles C4'-P-C4' energy: -28.303
flat angles P-C4'-P energy: -19.149
tors. eta vs tors. theta energy: -44.142
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: 6, replica: 8
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -510.694572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.694572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.895087 (E_RNA)
where:
Base-Base interactions energy: -366.721
where: short stacking energy: -132.727
Base-Backbone interact. energy: -0.146
local terms energy: -144.028143
where:
bonds (distance) C4'-P energy: -24.198
bonds (distance) P-C4' energy: -25.721
flat angles C4'-P-C4' energy: -32.804
flat angles P-C4'-P energy: -21.827
tors. eta vs tors. theta energy: -39.478
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -521.744290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.744290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.136076 (E_RNA)
where:
Base-Base interactions energy: -373.012
where: short stacking energy: -143.535
Base-Backbone interact. energy: -0.290
local terms energy: -148.833882
where:
bonds (distance) C4'-P energy: -26.326
bonds (distance) P-C4' energy: -22.957
flat angles C4'-P-C4' energy: -31.295
flat angles P-C4'-P energy: -22.745
tors. eta vs tors. theta energy: -45.510
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -483.271945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.271945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.625348 (E_RNA)
where:
Base-Base interactions energy: -354.555
where: short stacking energy: -139.635
Base-Backbone interact. energy: -0.643
local terms energy: -128.427980
where:
bonds (distance) C4'-P energy: -16.821
bonds (distance) P-C4' energy: -28.853
flat angles C4'-P-C4' energy: -26.829
flat angles P-C4'-P energy: -16.359
tors. eta vs tors. theta energy: -39.566
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: 365
Temperature: 1.300000
Total energy: -449.131576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.131576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.790496 (E_RNA)
where:
Base-Base interactions energy: -318.025
where: short stacking energy: -114.033
Base-Backbone interact. energy: 0.713
local terms energy: -132.477741
where:
bonds (distance) C4'-P energy: -22.536
bonds (distance) P-C4' energy: -27.369
flat angles C4'-P-C4' energy: -27.234
flat angles P-C4'-P energy: -22.586
tors. eta vs tors. theta energy: -32.753
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: 10
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -448.895696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.895696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.393304 (E_RNA)
where:
Base-Base interactions energy: -328.080
where: short stacking energy: -119.792
Base-Backbone interact. energy: 0.332
local terms energy: -122.645226
where:
bonds (distance) C4'-P energy: -21.718
bonds (distance) P-C4' energy: -25.916
flat angles C4'-P-C4' energy: -23.737
flat angles P-C4'-P energy: -16.384
tors. eta vs tors. theta energy: -34.890
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -549.062960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.062960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.346121 (E_RNA)
where:
Base-Base interactions energy: -390.287
where: short stacking energy: -154.677
Base-Backbone interact. energy: -0.874
local terms energy: -158.580367
where:
bonds (distance) C4'-P energy: -24.935
bonds (distance) P-C4' energy: -33.922
flat angles C4'-P-C4' energy: -31.574
flat angles P-C4'-P energy: -22.047
tors. eta vs tors. theta energy: -46.102
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -553.941397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.941397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.115272 (E_RNA)
where:
Base-Base interactions energy: -398.848
where: short stacking energy: -150.956
Base-Backbone interact. energy: -0.003
local terms energy: -155.264174
where:
bonds (distance) C4'-P energy: -26.845
bonds (distance) P-C4' energy: -26.577
flat angles C4'-P-C4' energy: -27.372
flat angles P-C4'-P energy: -23.579
tors. eta vs tors. theta energy: -50.891
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: 4
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -538.278227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.278227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.852076 (E_RNA)
where:
Base-Base interactions energy: -381.581
where: short stacking energy: -147.285
Base-Backbone interact. energy: -0.004
local terms energy: -157.267665
where:
bonds (distance) C4'-P energy: -28.082
bonds (distance) P-C4' energy: -31.146
flat angles C4'-P-C4' energy: -27.993
flat angles P-C4'-P energy: -21.029
tors. eta vs tors. theta energy: -49.017
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: 3
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -540.562964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.562964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.813779 (E_RNA)
where:
Base-Base interactions energy: -379.770
where: short stacking energy: -145.265
Base-Backbone interact. energy: -0.306
local terms energy: -160.737300
where:
bonds (distance) C4'-P energy: -29.035
bonds (distance) P-C4' energy: -28.637
flat angles C4'-P-C4' energy: -32.099
flat angles P-C4'-P energy: -23.209
tors. eta vs tors. theta energy: -47.757
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: 6
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -533.389179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.389179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.575591 (E_RNA)
where:
Base-Base interactions energy: -386.948
where: short stacking energy: -149.687
Base-Backbone interact. energy: -0.004
local terms energy: -146.726315
where:
bonds (distance) C4'-P energy: -21.789
bonds (distance) P-C4' energy: -28.140
flat angles C4'-P-C4' energy: -28.002
flat angles P-C4'-P energy: -20.242
tors. eta vs tors. theta energy: -48.554
Dist. restrs. and SS energy: 0.186 (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: 8
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -522.590933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.590933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.054496 (E_RNA)
where:
Base-Base interactions energy: -379.190
where: short stacking energy: -145.892
Base-Backbone interact. energy: -0.120
local terms energy: -143.745109
where:
bonds (distance) C4'-P energy: -27.687
bonds (distance) P-C4' energy: -19.704
flat angles C4'-P-C4' energy: -28.104
flat angles P-C4'-P energy: -21.985
tors. eta vs tors. theta energy: -46.265
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -512.223804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.223804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.536543 (E_RNA)
where:
Base-Base interactions energy: -370.829
where: short stacking energy: -136.271
Base-Backbone interact. energy: -0.592
local terms energy: -141.115431
where:
bonds (distance) C4'-P energy: -22.328
bonds (distance) P-C4' energy: -18.217
flat angles C4'-P-C4' energy: -31.245
flat angles P-C4'-P energy: -23.683
tors. eta vs tors. theta energy: -45.643
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: 1
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -477.461273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.461273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.663193 (E_RNA)
where:
Base-Base interactions energy: -342.724
where: short stacking energy: -127.851
Base-Backbone interact. energy: -0.099
local terms energy: -134.840252
where:
bonds (distance) C4'-P energy: -24.178
bonds (distance) P-C4' energy: -27.947
flat angles C4'-P-C4' energy: -24.418
flat angles P-C4'-P energy: -19.766
tors. eta vs tors. theta energy: -38.532
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: 9, replica: 9
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -425.297747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.297747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.320019 (E_RNA)
where:
Base-Base interactions energy: -304.932
where: short stacking energy: -98.813
Base-Backbone interact. energy: 0.122
local terms energy: -121.510315
where:
bonds (distance) C4'-P energy: -24.894
bonds (distance) P-C4' energy: -21.127
flat angles C4'-P-C4' energy: -27.798
flat angles P-C4'-P energy: -18.123
tors. eta vs tors. theta energy: -29.569
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -470.802363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.802363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.019352 (E_RNA)
where:
Base-Base interactions energy: -342.635
where: short stacking energy: -120.150
Base-Backbone interact. energy: -0.192
local terms energy: -130.177647
where:
bonds (distance) C4'-P energy: -21.154
bonds (distance) P-C4' energy: -17.201
flat angles C4'-P-C4' energy: -27.512
flat angles P-C4'-P energy: -22.944
tors. eta vs tors. theta energy: -41.367
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.984 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -543.661675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.661675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.866683 (E_RNA)
where:
Base-Base interactions energy: -382.296
where: short stacking energy: -147.818
Base-Backbone interact. energy: -0.001
local terms energy: -164.252414
where:
bonds (distance) C4'-P energy: -29.274
bonds (distance) P-C4' energy: -32.472
flat angles C4'-P-C4' energy: -29.005
flat angles P-C4'-P energy: -27.230
tors. eta vs tors. theta energy: -46.272
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.683 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -549.122848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.122848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.195124 (E_RNA)
where:
Base-Base interactions energy: -388.182
where: short stacking energy: -151.692
Base-Backbone interact. energy: -1.039
local terms energy: -160.184900
where:
bonds (distance) C4'-P energy: -28.670
bonds (distance) P-C4' energy: -28.923
flat angles C4'-P-C4' energy: -34.703
flat angles P-C4'-P energy: -20.557
tors. eta vs tors. theta energy: -47.332
Dist. restrs. and SS energy: 0.072 (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: 4
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -540.385839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.385839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.657552 (E_RNA)
where:
Base-Base interactions energy: -388.740
where: short stacking energy: -147.891
Base-Backbone interact. energy: -0.002
local terms energy: -152.386092
where:
bonds (distance) C4'-P energy: -25.213
bonds (distance) P-C4' energy: -24.280
flat angles C4'-P-C4' energy: -30.167
flat angles P-C4'-P energy: -25.047
tors. eta vs tors. theta energy: -47.679
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -533.568122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.568122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.874381 (E_RNA)
where:
Base-Base interactions energy: -381.653
where: short stacking energy: -152.836
Base-Backbone interact. energy: -0.223
local terms energy: -152.861419
where:
bonds (distance) C4'-P energy: -31.198
bonds (distance) P-C4' energy: -23.494
flat angles C4'-P-C4' energy: -30.462
flat angles P-C4'-P energy: -19.328
tors. eta vs tors. theta energy: -48.379
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -536.211844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.211844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.815970 (E_RNA)
where:
Base-Base interactions energy: -372.637
where: short stacking energy: -146.110
Base-Backbone interact. energy: -0.012
local terms energy: -164.194761
where:
bonds (distance) C4'-P energy: -26.837
bonds (distance) P-C4' energy: -32.337
flat angles C4'-P-C4' energy: -31.941
flat angles P-C4'-P energy: -22.856
tors. eta vs tors. theta energy: -50.223
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -508.480818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.480818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.852196 (E_RNA)
where:
Base-Base interactions energy: -370.107
where: short stacking energy: -143.986
Base-Backbone interact. energy: -0.004
local terms energy: -138.741304
where:
bonds (distance) C4'-P energy: -24.836
bonds (distance) P-C4' energy: -11.341
flat angles C4'-P-C4' energy: -31.516
flat angles P-C4'-P energy: -24.274
tors. eta vs tors. theta energy: -46.775
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: 7
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -514.551346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.551346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.157443 (E_RNA)
where:
Base-Base interactions energy: -370.358
where: short stacking energy: -144.971
Base-Backbone interact. energy: -0.169
local terms energy: -144.629951
where:
bonds (distance) C4'-P energy: -21.800
bonds (distance) P-C4' energy: -27.907
flat angles C4'-P-C4' energy: -28.431
flat angles P-C4'-P energy: -18.536
tors. eta vs tors. theta energy: -47.956
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: 1
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -481.784465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.784465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.467180 (E_RNA)
where:
Base-Base interactions energy: -354.059
where: short stacking energy: -132.571
Base-Backbone interact. energy: -0.456
local terms energy: -127.952257
where:
bonds (distance) C4'-P energy: -23.098
bonds (distance) P-C4' energy: -22.031
flat angles C4'-P-C4' energy: -27.453
flat angles P-C4'-P energy: -16.331
tors. eta vs tors. theta energy: -39.040
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -443.581490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.581490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.289499 (E_RNA)
where:
Base-Base interactions energy: -314.208
where: short stacking energy: -107.464
Base-Backbone interact. energy: -1.199
local terms energy: -129.882202
where:
bonds (distance) C4'-P energy: -24.393
bonds (distance) P-C4' energy: -27.016
flat angles C4'-P-C4' energy: -28.343
flat angles P-C4'-P energy: -17.073
tors. eta vs tors. theta energy: -33.057
Dist. restrs. and SS energy: 1.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -454.581204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.581204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.840419 (E_RNA)
where:
Base-Base interactions energy: -342.200
where: short stacking energy: -118.330
Base-Backbone interact. energy: -0.003
local terms energy: -117.158283
where:
bonds (distance) C4'-P energy: -17.737
bonds (distance) P-C4' energy: -19.547
flat angles C4'-P-C4' energy: -22.224
flat angles P-C4'-P energy: -18.219
tors. eta vs tors. theta energy: -39.432
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.521 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -560.536951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.536951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.654662 (E_RNA)
where:
Base-Base interactions energy: -397.878
where: short stacking energy: -156.182
Base-Backbone interact. energy: -0.007
local terms energy: -162.769933
where:
bonds (distance) C4'-P energy: -30.493
bonds (distance) P-C4' energy: -26.156
flat angles C4'-P-C4' energy: -34.737
flat angles P-C4'-P energy: -23.373
tors. eta vs tors. theta energy: -48.010
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: 5
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -553.311679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.311679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.459557 (E_RNA)
where:
Base-Base interactions energy: -391.938
where: short stacking energy: -153.771
Base-Backbone interact. energy: -0.026
local terms energy: -161.495095
where:
bonds (distance) C4'-P energy: -25.830
bonds (distance) P-C4' energy: -31.615
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -24.802
tors. eta vs tors. theta energy: -48.411
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -546.176873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.176873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.477713 (E_RNA)
where:
Base-Base interactions energy: -392.131
where: short stacking energy: -154.796
Base-Backbone interact. energy: -0.283
local terms energy: -154.064185
where:
bonds (distance) C4'-P energy: -30.689
bonds (distance) P-C4' energy: -25.669
flat angles C4'-P-C4' energy: -30.205
flat angles P-C4'-P energy: -20.192
tors. eta vs tors. theta energy: -47.309
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: 4, replica: 6
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -539.393335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.393335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.723181 (E_RNA)
where:
Base-Base interactions energy: -381.190
where: short stacking energy: -152.264
Base-Backbone interact. energy: -0.010
local terms energy: -158.523859
where:
bonds (distance) C4'-P energy: -29.464
bonds (distance) P-C4' energy: -29.589
flat angles C4'-P-C4' energy: -30.709
flat angles P-C4'-P energy: -21.811
tors. eta vs tors. theta energy: -46.950
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: 3
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -539.098828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.098828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.537255 (E_RNA)
where:
Base-Base interactions energy: -384.365
where: short stacking energy: -151.205
Base-Backbone interact. energy: -0.048
local terms energy: -155.124187
where:
bonds (distance) C4'-P energy: -29.799
bonds (distance) P-C4' energy: -25.760
flat angles C4'-P-C4' energy: -35.188
flat angles P-C4'-P energy: -19.639
tors. eta vs tors. theta energy: -44.738
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: 368
Temperature: 1.150000
Total energy: -517.434591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.434591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.570635 (E_RNA)
where:
Base-Base interactions energy: -361.216
where: short stacking energy: -137.000
Base-Backbone interact. energy: -0.001
local terms energy: -157.049481
where:
bonds (distance) C4'-P energy: -31.061
bonds (distance) P-C4' energy: -30.000
flat angles C4'-P-C4' energy: -28.634
flat angles P-C4'-P energy: -24.273
tors. eta vs tors. theta energy: -43.081
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -510.826297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.826297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.938236 (E_RNA)
where:
Base-Base interactions energy: -366.637
where: short stacking energy: -138.423
Base-Backbone interact. energy: -0.201
local terms energy: -144.099520
where:
bonds (distance) C4'-P energy: -23.734
bonds (distance) P-C4' energy: -23.492
flat angles C4'-P-C4' energy: -31.241
flat angles P-C4'-P energy: -21.594
tors. eta vs tors. theta energy: -44.040
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: 8, replica: 1
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -470.958476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.958476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.343763 (E_RNA)
where:
Base-Base interactions energy: -334.394
where: short stacking energy: -116.787
Base-Backbone interact. energy: -0.249
local terms energy: -136.700896
where:
bonds (distance) C4'-P energy: -18.079
bonds (distance) P-C4' energy: -35.759
flat angles C4'-P-C4' energy: -29.120
flat angles P-C4'-P energy: -18.675
tors. eta vs tors. theta energy: -35.068
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: 9, replica: 10
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -462.532274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.532274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.772134 (E_RNA)
where:
Base-Base interactions energy: -331.126
where: short stacking energy: -114.501
Base-Backbone interact. energy: -0.317
local terms energy: -131.329066
where:
bonds (distance) C4'-P energy: -26.672
bonds (distance) P-C4' energy: -19.364
flat angles C4'-P-C4' energy: -25.191
flat angles P-C4'-P energy: -23.250
tors. eta vs tors. theta energy: -36.853
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: 10, replica: 9
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -412.200631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.200631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.900984 (E_RNA)
where:
Base-Base interactions energy: -295.419
where: short stacking energy: -100.890
Base-Backbone interact. energy: 0.901
local terms energy: -121.382843
where:
bonds (distance) C4'-P energy: -19.800
bonds (distance) P-C4' energy: -22.987
flat angles C4'-P-C4' energy: -30.707
flat angles P-C4'-P energy: -14.741
tors. eta vs tors. theta energy: -33.148
Dist. restrs. and SS energy: 3.700 (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: 2
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -562.068667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.068667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.245496 (E_RNA)
where:
Base-Base interactions energy: -390.521
where: short stacking energy: -157.499
Base-Backbone interact. energy: -0.156
local terms energy: -171.826440
where:
bonds (distance) C4'-P energy: -28.175
bonds (distance) P-C4' energy: -30.634
flat angles C4'-P-C4' energy: -36.424
flat angles P-C4'-P energy: -25.502
tors. eta vs tors. theta energy: -51.091
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -549.689342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.689342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.911948 (E_RNA)
where:
Base-Base interactions energy: -392.276
where: short stacking energy: -152.119
Base-Backbone interact. energy: 0.717
local terms energy: -158.352933
where:
bonds (distance) C4'-P energy: -28.418
bonds (distance) P-C4' energy: -28.265
flat angles C4'-P-C4' energy: -31.598
flat angles P-C4'-P energy: -21.067
tors. eta vs tors. theta energy: -49.006
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: 5
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -539.315995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.315995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.578183 (E_RNA)
where:
Base-Base interactions energy: -385.055
where: short stacking energy: -149.994
Base-Backbone interact. energy: -0.002
local terms energy: -154.679690
where:
bonds (distance) C4'-P energy: -19.712
bonds (distance) P-C4' energy: -28.311
flat angles C4'-P-C4' energy: -33.224
flat angles P-C4'-P energy: -24.966
tors. eta vs tors. theta energy: -48.468
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -540.060386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.060386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.468990 (E_RNA)
where:
Base-Base interactions energy: -390.935
where: short stacking energy: -153.554
Base-Backbone interact. energy: -0.290
local terms energy: -149.571783
where:
bonds (distance) C4'-P energy: -20.321
bonds (distance) P-C4' energy: -27.648
flat angles C4'-P-C4' energy: -31.182
flat angles P-C4'-P energy: -21.868
tors. eta vs tors. theta energy: -48.552
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -534.091573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.091573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.330352 (E_RNA)
where:
Base-Base interactions energy: -369.227
where: short stacking energy: -140.668
Base-Backbone interact. energy: -0.312
local terms energy: -164.791535
where:
bonds (distance) C4'-P energy: -32.002
bonds (distance) P-C4' energy: -30.261
flat angles C4'-P-C4' energy: -29.836
flat angles P-C4'-P energy: -25.444
tors. eta vs tors. theta energy: -47.249
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: 7
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -510.285423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.285423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.634543 (E_RNA)
where:
Base-Base interactions energy: -362.830
where: short stacking energy: -137.471
Base-Backbone interact. energy: -0.018
local terms energy: -147.786178
where:
bonds (distance) C4'-P energy: -21.282
bonds (distance) P-C4' energy: -32.890
flat angles C4'-P-C4' energy: -26.569
flat angles P-C4'-P energy: -24.263
tors. eta vs tors. theta energy: -42.782
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: 7, replica: 8
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -496.181915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.181915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.625254 (E_RNA)
where:
Base-Base interactions energy: -360.617
where: short stacking energy: -136.908
Base-Backbone interact. energy: -0.866
local terms energy: -135.141925
where:
bonds (distance) C4'-P energy: -21.154
bonds (distance) P-C4' energy: -22.257
flat angles C4'-P-C4' energy: -30.873
flat angles P-C4'-P energy: -15.908
tors. eta vs tors. theta energy: -44.950
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: 8, replica: 10
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -494.101952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.101952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.647564 (E_RNA)
where:
Base-Base interactions energy: -350.514
where: short stacking energy: -134.413
Base-Backbone interact. energy: -0.088
local terms energy: -144.045490
where:
bonds (distance) C4'-P energy: -22.703
bonds (distance) P-C4' energy: -28.075
flat angles C4'-P-C4' energy: -31.274
flat angles P-C4'-P energy: -20.156
tors. eta vs tors. theta energy: -41.838
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: 9, replica: 1
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -494.655850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.655850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.090723 (E_RNA)
where:
Base-Base interactions energy: -352.137
where: short stacking energy: -128.175
Base-Backbone interact. energy: 1.566
local terms energy: -145.164036
where:
bonds (distance) C4'-P energy: -20.874
bonds (distance) P-C4' energy: -31.127
flat angles C4'-P-C4' energy: -31.196
flat angles P-C4'-P energy: -21.764
tors. eta vs tors. theta energy: -40.204
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -391.058934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.058934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.169935 (E_RNA)
where:
Base-Base interactions energy: -286.685
where: short stacking energy: -97.313
Base-Backbone interact. energy: 1.139
local terms energy: -108.623994
where:
bonds (distance) C4'-P energy: -10.905
bonds (distance) P-C4' energy: -31.440
flat angles C4'-P-C4' energy: -22.674
flat angles P-C4'-P energy: -14.354
tors. eta vs tors. theta energy: -29.251
Dist. restrs. and SS energy: 3.111 (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: 4
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -550.814927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.814927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.907866 (E_RNA)
where:
Base-Base interactions energy: -397.507
where: short stacking energy: -155.595
Base-Backbone interact. energy: -0.122
local terms energy: -153.279288
where:
bonds (distance) C4'-P energy: -23.387
bonds (distance) P-C4' energy: -29.178
flat angles C4'-P-C4' energy: -30.425
flat angles P-C4'-P energy: -23.886
tors. eta vs tors. theta energy: -46.404
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: 370
Temperature: 0.950000
Total energy: -559.956722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.956722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.063639 (E_RNA)
where:
Base-Base interactions energy: -397.164
where: short stacking energy: -156.888
Base-Backbone interact. energy: -0.094
local terms energy: -162.805867
where:
bonds (distance) C4'-P energy: -27.599
bonds (distance) P-C4' energy: -24.611
flat angles C4'-P-C4' energy: -33.527
flat angles P-C4'-P energy: -26.556
tors. eta vs tors. theta energy: -50.514
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: 3, replica: 3
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -546.140604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.140604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.292561 (E_RNA)
where:
Base-Base interactions energy: -381.501
where: short stacking energy: -147.887
Base-Backbone interact. energy: 1.521
local terms energy: -166.312787
where:
bonds (distance) C4'-P energy: -29.909
bonds (distance) P-C4' energy: -26.445
flat angles C4'-P-C4' energy: -32.640
flat angles P-C4'-P energy: -28.342
tors. eta vs tors. theta energy: -48.977
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: 4, replica: 5
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -535.793965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.793965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.300496 (E_RNA)
where:
Base-Base interactions energy: -378.267
where: short stacking energy: -149.621
Base-Backbone interact. energy: -0.846
local terms energy: -157.186845
where:
bonds (distance) C4'-P energy: -26.467
bonds (distance) P-C4' energy: -26.979
flat angles C4'-P-C4' energy: -32.491
flat angles P-C4'-P energy: -21.836
tors. eta vs tors. theta energy: -49.414
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: 5, replica: 6
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -522.633692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.633692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.849057 (E_RNA)
where:
Base-Base interactions energy: -380.565
where: short stacking energy: -140.739
Base-Backbone interact. energy: -0.001
local terms energy: -142.459717
where:
bonds (distance) C4'-P energy: -15.473
bonds (distance) P-C4' energy: -29.592
flat angles C4'-P-C4' energy: -31.251
flat angles P-C4'-P energy: -21.496
tors. eta vs tors. theta energy: -44.647
Dist. restrs. and SS energy: 0.215 (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: 7
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -497.180815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.180815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.667421 (E_RNA)
where:
Base-Base interactions energy: -365.509
where: short stacking energy: -135.248
Base-Backbone interact. energy: -0.002
local terms energy: -132.156670
where:
bonds (distance) C4'-P energy: -20.775
bonds (distance) P-C4' energy: -26.089
flat angles C4'-P-C4' energy: -30.889
flat angles P-C4'-P energy: -14.658
tors. eta vs tors. theta energy: -39.747
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: 10
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -507.676057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.676057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.252222 (E_RNA)
where:
Base-Base interactions energy: -366.942
where: short stacking energy: -143.887
Base-Backbone interact. energy: -0.004
local terms energy: -141.835186
where:
bonds (distance) C4'-P energy: -30.026
bonds (distance) P-C4' energy: -19.632
flat angles C4'-P-C4' energy: -25.908
flat angles P-C4'-P energy: -20.889
tors. eta vs tors. theta energy: -45.380
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -500.498948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.498948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.396576 (E_RNA)
where:
Base-Base interactions energy: -349.759
where: short stacking energy: -132.308
Base-Backbone interact. energy: -0.003
local terms energy: -151.634393
where:
bonds (distance) C4'-P energy: -30.296
bonds (distance) P-C4' energy: -23.322
flat angles C4'-P-C4' energy: -31.864
flat angles P-C4'-P energy: -21.288
tors. eta vs tors. theta energy: -44.863
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: 9, replica: 1
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -480.808097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.808097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.012467 (E_RNA)
where:
Base-Base interactions energy: -358.068
where: short stacking energy: -133.263
Base-Backbone interact. energy: -0.035
local terms energy: -123.055353
where:
bonds (distance) C4'-P energy: -18.787
bonds (distance) P-C4' energy: -25.828
flat angles C4'-P-C4' energy: -17.285
flat angles P-C4'-P energy: -22.181
tors. eta vs tors. theta energy: -38.974
Dist. restrs. and SS energy: 0.204 (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: 9
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -418.462743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.462743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.721284 (E_RNA)
where:
Base-Base interactions energy: -305.466
where: short stacking energy: -110.206
Base-Backbone interact. energy: 2.346
local terms energy: -116.601105
where:
bonds (distance) C4'-P energy: -8.452
bonds (distance) P-C4' energy: -25.889
flat angles C4'-P-C4' energy: -26.216
flat angles P-C4'-P energy: -25.818
tors. eta vs tors. theta energy: -30.226
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: 1, replica: 4
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -554.495213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.495213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.575269 (E_RNA)
where:
Base-Base interactions energy: -400.749
where: short stacking energy: -154.152
Base-Backbone interact. energy: -0.444
local terms energy: -153.381933
where:
bonds (distance) C4'-P energy: -27.110
bonds (distance) P-C4' energy: -24.258
flat angles C4'-P-C4' energy: -29.817
flat angles P-C4'-P energy: -27.024
tors. eta vs tors. theta energy: -45.174
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: 2, replica: 3
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -558.392932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.392932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.671161 (E_RNA)
where:
Base-Base interactions energy: -400.101
where: short stacking energy: -158.365
Base-Backbone interact. energy: -0.001
local terms energy: -158.569239
where:
bonds (distance) C4'-P energy: -27.437
bonds (distance) P-C4' energy: -21.082
flat angles C4'-P-C4' energy: -34.214
flat angles P-C4'-P energy: -26.371
tors. eta vs tors. theta energy: -49.466
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: 2
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -545.470044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.470044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.599767 (E_RNA)
where:
Base-Base interactions energy: -391.604
where: short stacking energy: -152.364
Base-Backbone interact. energy: -0.158
local terms energy: -153.836894
where:
bonds (distance) C4'-P energy: -29.833
bonds (distance) P-C4' energy: -22.681
flat angles C4'-P-C4' energy: -30.176
flat angles P-C4'-P energy: -22.045
tors. eta vs tors. theta energy: -49.101
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: 4, replica: 5
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -525.976701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.976701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.305357 (E_RNA)
where:
Base-Base interactions energy: -377.328
where: short stacking energy: -146.541
Base-Backbone interact. energy: -0.489
local terms energy: -149.439622
where:
bonds (distance) C4'-P energy: -27.749
bonds (distance) P-C4' energy: -29.998
flat angles C4'-P-C4' energy: -25.200
flat angles P-C4'-P energy: -19.316
tors. eta vs tors. theta energy: -47.177
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -510.640173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.640173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.363682 (E_RNA)
where:
Base-Base interactions energy: -364.507
where: short stacking energy: -140.629
Base-Backbone interact. energy: -0.011
local terms energy: -146.845388
where:
bonds (distance) C4'-P energy: -25.729
bonds (distance) P-C4' energy: -27.642
flat angles C4'-P-C4' energy: -30.231
flat angles P-C4'-P energy: -17.220
tors. eta vs tors. theta energy: -46.024
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: 7
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -503.945993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.945993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.290979 (E_RNA)
where:
Base-Base interactions energy: -357.648
where: short stacking energy: -131.573
Base-Backbone interact. energy: -0.127
local terms energy: -147.581293
where:
bonds (distance) C4'-P energy: -27.304
bonds (distance) P-C4' energy: -27.812
flat angles C4'-P-C4' energy: -28.626
flat angles P-C4'-P energy: -21.728
tors. eta vs tors. theta energy: -42.112
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -515.587451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.587451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.604816 (E_RNA)
where:
Base-Base interactions energy: -364.027
where: short stacking energy: -141.285
Base-Backbone interact. energy: -0.627
local terms energy: -150.951468
where:
bonds (distance) C4'-P energy: -19.558
bonds (distance) P-C4' energy: -28.391
flat angles C4'-P-C4' energy: -32.577
flat angles P-C4'-P energy: -25.454
tors. eta vs tors. theta energy: -44.972
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -508.789825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.789825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.477116 (E_RNA)
where:
Base-Base interactions energy: -363.364
where: short stacking energy: -141.009
Base-Backbone interact. energy: -0.009
local terms energy: -146.104830
where:
bonds (distance) C4'-P energy: -24.503
bonds (distance) P-C4' energy: -29.248
flat angles C4'-P-C4' energy: -27.125
flat angles P-C4'-P energy: -22.300
tors. eta vs tors. theta energy: -42.929
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: 9, replica: 1
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -470.194658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.194658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.111626 (E_RNA)
where:
Base-Base interactions energy: -334.548
where: short stacking energy: -126.212
Base-Backbone interact. energy: -0.001
local terms energy: -138.428038
where:
bonds (distance) C4'-P energy: -27.484
bonds (distance) P-C4' energy: -25.658
flat angles C4'-P-C4' energy: -26.016
flat angles P-C4'-P energy: -18.417
tors. eta vs tors. theta energy: -40.852
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.865 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -426.618018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.618018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.709159 (E_RNA)
where:
Base-Base interactions energy: -306.105
where: short stacking energy: -105.263
Base-Backbone interact. energy: 1.575
local terms energy: -123.179353
where:
bonds (distance) C4'-P energy: -22.516
bonds (distance) P-C4' energy: -28.618
flat angles C4'-P-C4' energy: -26.779
flat angles P-C4'-P energy: -12.763
tors. eta vs tors. theta energy: -32.504
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: 1, replica: 3
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -554.489791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.489791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.900796 (E_RNA)
where:
Base-Base interactions energy: -388.354
where: short stacking energy: -154.286
Base-Backbone interact. energy: -0.239
local terms energy: -166.307599
where:
bonds (distance) C4'-P energy: -29.439
bonds (distance) P-C4' energy: -32.212
flat angles C4'-P-C4' energy: -31.268
flat angles P-C4'-P energy: -25.670
tors. eta vs tors. theta energy: -47.718
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: 4
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -548.368733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.368733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.654154 (E_RNA)
where:
Base-Base interactions energy: -389.877
where: short stacking energy: -147.429
Base-Backbone interact. energy: -0.310
local terms energy: -158.468058
where:
bonds (distance) C4'-P energy: -25.991
bonds (distance) P-C4' energy: -30.987
flat angles C4'-P-C4' energy: -32.452
flat angles P-C4'-P energy: -25.597
tors. eta vs tors. theta energy: -43.442
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: 3, replica: 2
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -549.155745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.155745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.324470 (E_RNA)
where:
Base-Base interactions energy: -388.175
where: short stacking energy: -147.757
Base-Backbone interact. energy: -0.165
local terms energy: -160.983977
where:
bonds (distance) C4'-P energy: -23.864
bonds (distance) P-C4' energy: -34.602
flat angles C4'-P-C4' energy: -32.438
flat angles P-C4'-P energy: -22.338
tors. eta vs tors. theta energy: -47.742
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: 5
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -541.874508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.874508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.074784 (E_RNA)
where:
Base-Base interactions energy: -387.195
where: short stacking energy: -145.814
Base-Backbone interact. energy: -0.106
local terms energy: -154.774306
where:
bonds (distance) C4'-P energy: -30.624
bonds (distance) P-C4' energy: -25.733
flat angles C4'-P-C4' energy: -34.305
flat angles P-C4'-P energy: -19.733
tors. eta vs tors. theta energy: -44.380
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: 5, replica: 7
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -514.862635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.862635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.956768 (E_RNA)
where:
Base-Base interactions energy: -365.087
where: short stacking energy: -134.553
Base-Backbone interact. energy: -0.887
local terms energy: -148.982827
where:
bonds (distance) C4'-P energy: -19.474
bonds (distance) P-C4' energy: -29.194
flat angles C4'-P-C4' energy: -32.050
flat angles P-C4'-P energy: -22.138
tors. eta vs tors. theta energy: -46.127
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: 6, replica: 6
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -505.505792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.505792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.681957 (E_RNA)
where:
Base-Base interactions energy: -371.771
where: short stacking energy: -143.060
Base-Backbone interact. energy: -0.002
local terms energy: -134.411461
where:
bonds (distance) C4'-P energy: -14.322
bonds (distance) P-C4' energy: -26.601
flat angles C4'-P-C4' energy: -28.298
flat angles P-C4'-P energy: -21.831
tors. eta vs tors. theta energy: -43.360
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -512.206464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.206464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.547978 (E_RNA)
where:
Base-Base interactions energy: -370.053
where: short stacking energy: -140.165
Base-Backbone interact. energy: -0.050
local terms energy: -142.444918
where:
bonds (distance) C4'-P energy: -28.519
bonds (distance) P-C4' energy: -21.233
flat angles C4'-P-C4' energy: -32.439
flat angles P-C4'-P energy: -17.018
tors. eta vs tors. theta energy: -43.236
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: 8, replica: 10
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -502.334452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.334452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.554774 (E_RNA)
where:
Base-Base interactions energy: -371.279
where: short stacking energy: -139.822
Base-Backbone interact. energy: -0.012
local terms energy: -131.771581
where:
bonds (distance) C4'-P energy: -20.100
bonds (distance) P-C4' energy: -21.785
flat angles C4'-P-C4' energy: -28.587
flat angles P-C4'-P energy: -17.609
tors. eta vs tors. theta energy: -43.691
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -497.897266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.897266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.358969 (E_RNA)
where:
Base-Base interactions energy: -361.734
where: short stacking energy: -138.456
Base-Backbone interact. energy: -0.002
local terms energy: -139.865037
where:
bonds (distance) C4'-P energy: -23.831
bonds (distance) P-C4' energy: -22.149
flat angles C4'-P-C4' energy: -32.968
flat angles P-C4'-P energy: -18.923
tors. eta vs tors. theta energy: -41.994
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.242 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -429.211174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.211174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.579598 (E_RNA)
where:
Base-Base interactions energy: -312.421
where: short stacking energy: -104.556
Base-Backbone interact. energy: -0.796
local terms energy: -118.362240
where:
bonds (distance) C4'-P energy: -14.627
bonds (distance) P-C4' energy: -21.485
flat angles C4'-P-C4' energy: -29.355
flat angles P-C4'-P energy: -22.153
tors. eta vs tors. theta energy: -30.742
Dist. restrs. and SS energy: 2.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -554.738340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.738340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.154616 (E_RNA)
where:
Base-Base interactions energy: -395.176
where: short stacking energy: -158.496
Base-Backbone interact. energy: -0.000
local terms energy: -159.978225
where:
bonds (distance) C4'-P energy: -24.619
bonds (distance) P-C4' energy: -29.329
flat angles C4'-P-C4' energy: -32.443
flat angles P-C4'-P energy: -25.816
tors. eta vs tors. theta energy: -47.772
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -548.456890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.456890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.538023 (E_RNA)
where:
Base-Base interactions energy: -392.950
where: short stacking energy: -153.505
Base-Backbone interact. energy: -0.814
local terms energy: -154.774433
where:
bonds (distance) C4'-P energy: -22.363
bonds (distance) P-C4' energy: -27.571
flat angles C4'-P-C4' energy: -32.302
flat angles P-C4'-P energy: -21.942
tors. eta vs tors. theta energy: -50.597
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: 3, replica: 4
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -548.652723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.652723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.930195 (E_RNA)
where:
Base-Base interactions energy: -389.249
where: short stacking energy: -153.122
Base-Backbone interact. energy: -0.005
local terms energy: -159.675878
where:
bonds (distance) C4'-P energy: -25.688
bonds (distance) P-C4' energy: -24.576
flat angles C4'-P-C4' energy: -34.347
flat angles P-C4'-P energy: -28.999
tors. eta vs tors. theta energy: -46.065
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: 5
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -531.960058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.960058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.359641 (E_RNA)
where:
Base-Base interactions energy: -374.579
where: short stacking energy: -145.572
Base-Backbone interact. energy: -0.014
local terms energy: -158.404540
where:
bonds (distance) C4'-P energy: -27.374
bonds (distance) P-C4' energy: -28.643
flat angles C4'-P-C4' energy: -32.138
flat angles P-C4'-P energy: -22.888
tors. eta vs tors. theta energy: -47.361
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -522.275247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.275247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.643030 (E_RNA)
where:
Base-Base interactions energy: -373.592
where: short stacking energy: -145.072
Base-Backbone interact. energy: -0.003
local terms energy: -149.047352
where:
bonds (distance) C4'-P energy: -29.058
bonds (distance) P-C4' energy: -23.413
flat angles C4'-P-C4' energy: -25.618
flat angles P-C4'-P energy: -24.792
tors. eta vs tors. theta energy: -46.167
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: 8
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -515.862511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.862511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.139386 (E_RNA)
where:
Base-Base interactions energy: -377.748
where: short stacking energy: -143.709
Base-Backbone interact. energy: -0.001
local terms energy: -138.390351
where:
bonds (distance) C4'-P energy: -20.418
bonds (distance) P-C4' energy: -26.099
flat angles C4'-P-C4' energy: -29.440
flat angles P-C4'-P energy: -19.748
tors. eta vs tors. theta energy: -42.685
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: 7, replica: 6
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -506.462841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.462841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.792961 (E_RNA)
where:
Base-Base interactions energy: -367.434
where: short stacking energy: -138.724
Base-Backbone interact. energy: -0.062
local terms energy: -139.297069
where:
bonds (distance) C4'-P energy: -24.506
bonds (distance) P-C4' energy: -19.467
flat angles C4'-P-C4' energy: -31.493
flat angles P-C4'-P energy: -21.939
tors. eta vs tors. theta energy: -41.892
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: 10
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -494.616833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.616833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.044669 (E_RNA)
where:
Base-Base interactions energy: -349.428
where: short stacking energy: -133.573
Base-Backbone interact. energy: -0.783
local terms energy: -144.947014
where:
bonds (distance) C4'-P energy: -28.130
bonds (distance) P-C4' energy: -25.943
flat angles C4'-P-C4' energy: -27.447
flat angles P-C4'-P energy: -21.800
tors. eta vs tors. theta energy: -41.627
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -468.514004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.514004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.585316 (E_RNA)
where:
Base-Base interactions energy: -334.751
where: short stacking energy: -119.601
Base-Backbone interact. energy: -0.383
local terms energy: -135.451321
where:
bonds (distance) C4'-P energy: -23.774
bonds (distance) P-C4' energy: -29.251
flat angles C4'-P-C4' energy: -25.290
flat angles P-C4'-P energy: -15.730
tors. eta vs tors. theta energy: -41.407
Dist. restrs. and SS energy: 2.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -440.272081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.272081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.072697 (E_RNA)
where:
Base-Base interactions energy: -323.208
where: short stacking energy: -112.933
Base-Backbone interact. energy: 1.049
local terms energy: -118.913971
where:
bonds (distance) C4'-P energy: -13.956
bonds (distance) P-C4' energy: -23.426
flat angles C4'-P-C4' energy: -27.323
flat angles P-C4'-P energy: -22.294
tors. eta vs tors. theta energy: -31.916
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: 1, replica: 2
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -562.052146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.052146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.138733 (E_RNA)
where:
Base-Base interactions energy: -392.993
where: short stacking energy: -149.969
Base-Backbone interact. energy: -0.001
local terms energy: -169.144541
where:
bonds (distance) C4'-P energy: -27.684
bonds (distance) P-C4' energy: -32.861
flat angles C4'-P-C4' energy: -32.360
flat angles P-C4'-P energy: -26.161
tors. eta vs tors. theta energy: -50.079
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: 2, replica: 3
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -556.473224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.473224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.494784 (E_RNA)
where:
Base-Base interactions energy: -396.495
where: short stacking energy: -158.910
Base-Backbone interact. energy: -0.224
local terms energy: -159.775714
where:
bonds (distance) C4'-P energy: -29.030
bonds (distance) P-C4' energy: -28.416
flat angles C4'-P-C4' energy: -30.908
flat angles P-C4'-P energy: -22.043
tors. eta vs tors. theta energy: -49.378
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: 5
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -544.797648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.797648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.899639 (E_RNA)
where:
Base-Base interactions energy: -389.851
where: short stacking energy: -153.085
Base-Backbone interact. energy: -0.001
local terms energy: -157.248209
where:
bonds (distance) C4'-P energy: -28.347
bonds (distance) P-C4' energy: -32.451
flat angles C4'-P-C4' energy: -29.456
flat angles P-C4'-P energy: -19.058
tors. eta vs tors. theta energy: -47.936
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -532.155019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.155019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.441786 (E_RNA)
where:
Base-Base interactions energy: -374.624
where: short stacking energy: -141.765
Base-Backbone interact. energy: -0.171
local terms energy: -157.646489
where:
bonds (distance) C4'-P energy: -26.623
bonds (distance) P-C4' energy: -29.871
flat angles C4'-P-C4' energy: -33.778
flat angles P-C4'-P energy: -22.373
tors. eta vs tors. theta energy: -45.002
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: 8
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -536.195164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.195164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.495376 (E_RNA)
where:
Base-Base interactions energy: -380.149
where: short stacking energy: -139.821
Base-Backbone interact. energy: -0.005
local terms energy: -157.291679
where:
bonds (distance) C4'-P energy: -28.079
bonds (distance) P-C4' energy: -30.793
flat angles C4'-P-C4' energy: -28.746
flat angles P-C4'-P energy: -22.825
tors. eta vs tors. theta energy: -46.850
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -524.805025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.805025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.915445 (E_RNA)
where:
Base-Base interactions energy: -378.746
where: short stacking energy: -144.553
Base-Backbone interact. energy: 0.311
local terms energy: -146.480771
where:
bonds (distance) C4'-P energy: -25.804
bonds (distance) P-C4' energy: -30.607
flat angles C4'-P-C4' energy: -27.476
flat angles P-C4'-P energy: -20.354
tors. eta vs tors. theta energy: -42.241
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: 7, replica: 10
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -515.559252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.559252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.819454 (E_RNA)
where:
Base-Base interactions energy: -375.143
where: short stacking energy: -143.525
Base-Backbone interact. energy: 0.243
local terms energy: -140.919916
where:
bonds (distance) C4'-P energy: -25.591
bonds (distance) P-C4' energy: -21.656
flat angles C4'-P-C4' energy: -30.458
flat angles P-C4'-P energy: -21.286
tors. eta vs tors. theta energy: -41.930
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: 6
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -483.928589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.928589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.299003 (E_RNA)
where:
Base-Base interactions energy: -364.169
where: short stacking energy: -136.825
Base-Backbone interact. energy: -0.004
local terms energy: -123.639227
where:
bonds (distance) C4'-P energy: -19.896
bonds (distance) P-C4' energy: -19.425
flat angles C4'-P-C4' energy: -24.760
flat angles P-C4'-P energy: -16.795
tors. eta vs tors. theta energy: -42.762
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.513 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -440.176399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.176399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.867554 (E_RNA)
where:
Base-Base interactions energy: -321.495
where: short stacking energy: -115.323
Base-Backbone interact. energy: -0.750
local terms energy: -119.623262
where:
bonds (distance) C4'-P energy: -22.384
bonds (distance) P-C4' energy: -17.772
flat angles C4'-P-C4' energy: -23.576
flat angles P-C4'-P energy: -20.314
tors. eta vs tors. theta energy: -35.577
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: 10, replica: 1
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -471.070197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.070197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.452984 (E_RNA)
where:
Base-Base interactions energy: -342.307
where: short stacking energy: -124.254
Base-Backbone interact. energy: -0.051
local terms energy: -130.600843
where:
bonds (distance) C4'-P energy: -20.825
bonds (distance) P-C4' energy: -19.562
flat angles C4'-P-C4' energy: -27.902
flat angles P-C4'-P energy: -20.700
tors. eta vs tors. theta energy: -41.612
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -561.013615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.013615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.200734 (E_RNA)
where:
Base-Base interactions energy: -399.386
where: short stacking energy: -155.578
Base-Backbone interact. energy: -0.630
local terms energy: -161.190538
where:
bonds (distance) C4'-P energy: -25.836
bonds (distance) P-C4' energy: -28.121
flat angles C4'-P-C4' energy: -34.019
flat angles P-C4'-P energy: -25.659
tors. eta vs tors. theta energy: -47.556
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -546.096201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.096201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.391398 (E_RNA)
where:
Base-Base interactions energy: -386.283
where: short stacking energy: -147.013
Base-Backbone interact. energy: -1.304
local terms energy: -160.092433
where:
bonds (distance) C4'-P energy: -28.723
bonds (distance) P-C4' energy: -28.399
flat angles C4'-P-C4' energy: -30.584
flat angles P-C4'-P energy: -25.041
tors. eta vs tors. theta energy: -47.346
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -542.842448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.842448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.042081 (E_RNA)
where:
Base-Base interactions energy: -386.606
where: short stacking energy: -145.914
Base-Backbone interact. energy: -0.042
local terms energy: -156.394499
where:
bonds (distance) C4'-P energy: -26.222
bonds (distance) P-C4' energy: -30.448
flat angles C4'-P-C4' energy: -31.275
flat angles P-C4'-P energy: -23.634
tors. eta vs tors. theta energy: -44.816
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: 4, replica: 8
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -526.094459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.094459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.203515 (E_RNA)
where:
Base-Base interactions energy: -375.964
where: short stacking energy: -144.570
Base-Backbone interact. energy: -0.002
local terms energy: -150.283995
where:
bonds (distance) C4'-P energy: -17.115
bonds (distance) P-C4' energy: -26.104
flat angles C4'-P-C4' energy: -34.469
flat angles P-C4'-P energy: -26.020
tors. eta vs tors. theta energy: -46.575
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -519.196556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.196556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.278190 (E_RNA)
where:
Base-Base interactions energy: -374.191
where: short stacking energy: -139.895
Base-Backbone interact. energy: -0.014
local terms energy: -145.073273
where:
bonds (distance) C4'-P energy: -24.500
bonds (distance) P-C4' energy: -30.480
flat angles C4'-P-C4' energy: -24.897
flat angles P-C4'-P energy: -23.423
tors. eta vs tors. theta energy: -41.774
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -519.222732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.222732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.857821 (E_RNA)
where:
Base-Base interactions energy: -376.747
where: short stacking energy: -143.464
Base-Backbone interact. energy: -0.342
local terms energy: -142.768940
where:
bonds (distance) C4'-P energy: -21.498
bonds (distance) P-C4' energy: -29.208
flat angles C4'-P-C4' energy: -28.114
flat angles P-C4'-P energy: -19.765
tors. eta vs tors. theta energy: -44.183
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -499.204173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.204173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.412306 (E_RNA)
where:
Base-Base interactions energy: -348.498
where: short stacking energy: -130.257
Base-Backbone interact. energy: -0.207
local terms energy: -150.707263
where:
bonds (distance) C4'-P energy: -26.748
bonds (distance) P-C4' energy: -27.889
flat angles C4'-P-C4' energy: -30.812
flat angles P-C4'-P energy: -20.921
tors. eta vs tors. theta energy: -44.337
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: 8, replica: 6
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -498.208520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.208520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.450234 (E_RNA)
where:
Base-Base interactions energy: -359.419
where: short stacking energy: -129.953
Base-Backbone interact. energy: -0.015
local terms energy: -139.016083
where:
bonds (distance) C4'-P energy: -22.760
bonds (distance) P-C4' energy: -28.490
flat angles C4'-P-C4' energy: -23.890
flat angles P-C4'-P energy: -20.196
tors. eta vs tors. theta energy: -43.680
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: 9, replica: 9
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -438.719462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.719462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.321740 (E_RNA)
where:
Base-Base interactions energy: -320.051
where: short stacking energy: -118.315
Base-Backbone interact. energy: -1.035
local terms energy: -118.234896
where:
bonds (distance) C4'-P energy: -20.529
bonds (distance) P-C4' energy: -23.131
flat angles C4'-P-C4' energy: -28.964
flat angles P-C4'-P energy: -15.927
tors. eta vs tors. theta energy: -29.684
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: 375
Temperature: 1.350000
Total energy: -450.406564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.406564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.646028 (E_RNA)
where:
Base-Base interactions energy: -323.293
where: short stacking energy: -121.435
Base-Backbone interact. energy: -0.201
local terms energy: -131.832366
where:
bonds (distance) C4'-P energy: -24.198
bonds (distance) P-C4' energy: -26.058
flat angles C4'-P-C4' energy: -25.231
flat angles P-C4'-P energy: -16.104
tors. eta vs tors. theta energy: -40.242
Dist. restrs. and SS energy: 1.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.680 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -551.514756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.514756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.599231 (E_RNA)
where:
Base-Base interactions energy: -396.677
where: short stacking energy: -151.339
Base-Backbone interact. energy: -0.317
local terms energy: -156.407895
where:
bonds (distance) C4'-P energy: -26.524
bonds (distance) P-C4' energy: -26.794
flat angles C4'-P-C4' energy: -30.410
flat angles P-C4'-P energy: -23.449
tors. eta vs tors. theta energy: -49.231
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -544.808080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.808080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.217179 (E_RNA)
where:
Base-Base interactions energy: -390.418
where: short stacking energy: -150.072
Base-Backbone interact. energy: -0.043
local terms energy: -154.755886
where:
bonds (distance) C4'-P energy: -23.933
bonds (distance) P-C4' energy: -26.732
flat angles C4'-P-C4' energy: -30.178
flat angles P-C4'-P energy: -24.460
tors. eta vs tors. theta energy: -49.452
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: 3, replica: 3
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -536.293703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.293703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.458925 (E_RNA)
where:
Base-Base interactions energy: -375.851
where: short stacking energy: -150.608
Base-Backbone interact. energy: -0.142
local terms energy: -161.113727
where:
bonds (distance) C4'-P energy: -28.965
bonds (distance) P-C4' energy: -31.495
flat angles C4'-P-C4' energy: -31.858
flat angles P-C4'-P energy: -21.889
tors. eta vs tors. theta energy: -46.906
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -528.395907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.395907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.190918 (E_RNA)
where:
Base-Base interactions energy: -375.678
where: short stacking energy: -140.241
Base-Backbone interact. energy: -0.364
local terms energy: -153.148901
where:
bonds (distance) C4'-P energy: -27.073
bonds (distance) P-C4' energy: -26.555
flat angles C4'-P-C4' energy: -29.510
flat angles P-C4'-P energy: -23.354
tors. eta vs tors. theta energy: -46.656
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -520.420215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.420215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.661880 (E_RNA)
where:
Base-Base interactions energy: -367.992
where: short stacking energy: -139.360
Base-Backbone interact. energy: -0.052
local terms energy: -152.617697
where:
bonds (distance) C4'-P energy: -25.047
bonds (distance) P-C4' energy: -31.746
flat angles C4'-P-C4' energy: -27.610
flat angles P-C4'-P energy: -22.195
tors. eta vs tors. theta energy: -46.020
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: 6, replica: 7
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -521.126416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.126416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.327451 (E_RNA)
where:
Base-Base interactions energy: -374.243
where: short stacking energy: -151.383
Base-Backbone interact. energy: -0.001
local terms energy: -147.083730
where:
bonds (distance) C4'-P energy: -22.136
bonds (distance) P-C4' energy: -26.527
flat angles C4'-P-C4' energy: -30.421
flat angles P-C4'-P energy: -23.414
tors. eta vs tors. theta energy: -44.586
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -508.201404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.201404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.940589 (E_RNA)
where:
Base-Base interactions energy: -371.399
where: short stacking energy: -137.558
Base-Backbone interact. energy: -0.005
local terms energy: -137.536589
where:
bonds (distance) C4'-P energy: -22.394
bonds (distance) P-C4' energy: -19.249
flat angles C4'-P-C4' energy: -30.509
flat angles P-C4'-P energy: -16.347
tors. eta vs tors. theta energy: -49.039
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: 8, replica: 10
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -500.029451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.029451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.514167 (E_RNA)
where:
Base-Base interactions energy: -357.478
where: short stacking energy: -139.591
Base-Backbone interact. energy: 0.095
local terms energy: -144.430401
where:
bonds (distance) C4'-P energy: -23.745
bonds (distance) P-C4' energy: -25.563
flat angles C4'-P-C4' energy: -31.010
flat angles P-C4'-P energy: -18.241
tors. eta vs tors. theta energy: -45.870
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -487.292171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.292171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.450315 (E_RNA)
where:
Base-Base interactions energy: -356.011
where: short stacking energy: -134.745
Base-Backbone interact. energy: -0.010
local terms energy: -131.657205
where:
bonds (distance) C4'-P energy: -16.718
bonds (distance) P-C4' energy: -28.766
flat angles C4'-P-C4' energy: -27.706
flat angles P-C4'-P energy: -16.218
tors. eta vs tors. theta energy: -42.249
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -436.163184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.163184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.291926 (E_RNA)
where:
Base-Base interactions energy: -337.205
where: short stacking energy: -120.306
Base-Backbone interact. energy: 0.516
local terms energy: -100.602846
where:
bonds (distance) C4'-P energy: -14.763
bonds (distance) P-C4' energy: -20.971
flat angles C4'-P-C4' energy: -17.387
flat angles P-C4'-P energy: -15.730
tors. eta vs tors. theta energy: -31.752
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -560.587817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.587817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.610648 (E_RNA)
where:
Base-Base interactions energy: -397.465
where: short stacking energy: -156.566
Base-Backbone interact. energy: -0.020
local terms energy: -163.125363
where:
bonds (distance) C4'-P energy: -26.198
bonds (distance) P-C4' energy: -29.771
flat angles C4'-P-C4' energy: -31.939
flat angles P-C4'-P energy: -24.098
tors. eta vs tors. theta energy: -51.118
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -563.230158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.230158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.319988 (E_RNA)
where:
Base-Base interactions energy: -397.938
where: short stacking energy: -153.624
Base-Backbone interact. energy: -0.368
local terms energy: -165.013143
where:
bonds (distance) C4'-P energy: -31.687
bonds (distance) P-C4' energy: -27.702
flat angles C4'-P-C4' energy: -32.591
flat angles P-C4'-P energy: -22.230
tors. eta vs tors. theta energy: -50.803
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -544.341147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.341147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.546588 (E_RNA)
where:
Base-Base interactions energy: -390.068
where: short stacking energy: -148.598
Base-Backbone interact. energy: -0.123
local terms energy: -154.355347
where:
bonds (distance) C4'-P energy: -28.781
bonds (distance) P-C4' energy: -25.093
flat angles C4'-P-C4' energy: -27.281
flat angles P-C4'-P energy: -24.251
tors. eta vs tors. theta energy: -48.950
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -540.292698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.292698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.649496 (E_RNA)
where:
Base-Base interactions energy: -384.301
where: short stacking energy: -147.066
Base-Backbone interact. energy: -0.303
local terms energy: -156.045571
where:
bonds (distance) C4'-P energy: -25.433
bonds (distance) P-C4' energy: -25.144
flat angles C4'-P-C4' energy: -30.610
flat angles P-C4'-P energy: -26.526
tors. eta vs tors. theta energy: -48.333
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: 4
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -513.583671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.583671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.878187 (E_RNA)
where:
Base-Base interactions energy: -372.884
where: short stacking energy: -141.432
Base-Backbone interact. energy: -0.045
local terms energy: -140.948741
where:
bonds (distance) C4'-P energy: -24.014
bonds (distance) P-C4' energy: -22.429
flat angles C4'-P-C4' energy: -27.728
flat angles P-C4'-P energy: -20.537
tors. eta vs tors. theta energy: -46.241
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -516.859978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.859978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.296369 (E_RNA)
where:
Base-Base interactions energy: -368.884
where: short stacking energy: -143.012
Base-Backbone interact. energy: -0.003
local terms energy: -148.408757
where:
bonds (distance) C4'-P energy: -28.955
bonds (distance) P-C4' energy: -20.982
flat angles C4'-P-C4' energy: -25.633
flat angles P-C4'-P energy: -23.626
tors. eta vs tors. theta energy: -49.213
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -510.194655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.194655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.329289 (E_RNA)
where:
Base-Base interactions energy: -370.045
where: short stacking energy: -139.485
Base-Backbone interact. energy: -0.063
local terms energy: -140.220786
where:
bonds (distance) C4'-P energy: -19.942
bonds (distance) P-C4' energy: -27.007
flat angles C4'-P-C4' energy: -32.243
flat angles P-C4'-P energy: -19.467
tors. eta vs tors. theta energy: -41.562
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: 8, replica: 10
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -505.086509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.086509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.395926 (E_RNA)
where:
Base-Base interactions energy: -355.352
where: short stacking energy: -128.119
Base-Backbone interact. energy: -0.058
local terms energy: -149.985983
where:
bonds (distance) C4'-P energy: -28.492
bonds (distance) P-C4' energy: -24.978
flat angles C4'-P-C4' energy: -31.509
flat angles P-C4'-P energy: -23.922
tors. eta vs tors. theta energy: -41.086
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: 1
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -478.660912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.660912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.120722 (E_RNA)
where:
Base-Base interactions energy: -352.402
where: short stacking energy: -125.920
Base-Backbone interact. energy: -0.006
local terms energy: -126.713473
where:
bonds (distance) C4'-P energy: -23.646
bonds (distance) P-C4' energy: -27.538
flat angles C4'-P-C4' energy: -20.718
flat angles P-C4'-P energy: -18.080
tors. eta vs tors. theta energy: -36.733
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: 10, replica: 9
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -441.392549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.392549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.660427 (E_RNA)
where:
Base-Base interactions energy: -321.418
where: short stacking energy: -116.643
Base-Backbone interact. energy: 0.037
local terms energy: -120.279978
where:
bonds (distance) C4'-P energy: -26.132
bonds (distance) P-C4' energy: -19.662
flat angles C4'-P-C4' energy: -28.665
flat angles P-C4'-P energy: -12.588
tors. eta vs tors. theta energy: -33.232
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: 1, replica: 3
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -560.506876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.506876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.689616 (E_RNA)
where:
Base-Base interactions energy: -399.116
where: short stacking energy: -152.840
Base-Backbone interact. energy: -0.035
local terms energy: -161.657746
where:
bonds (distance) C4'-P energy: -22.492
bonds (distance) P-C4' energy: -30.817
flat angles C4'-P-C4' energy: -30.388
flat angles P-C4'-P energy: -30.577
tors. eta vs tors. theta energy: -47.383
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -554.355135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.355135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.689047 (E_RNA)
where:
Base-Base interactions energy: -391.348
where: short stacking energy: -154.226
Base-Backbone interact. energy: -0.054
local terms energy: -163.520637
where:
bonds (distance) C4'-P energy: -29.521
bonds (distance) P-C4' energy: -29.056
flat angles C4'-P-C4' energy: -29.931
flat angles P-C4'-P energy: -25.717
tors. eta vs tors. theta energy: -49.296
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -535.489038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.489038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.645389 (E_RNA)
where:
Base-Base interactions energy: -384.845
where: short stacking energy: -144.437
Base-Backbone interact. energy: -0.023
local terms energy: -150.777052
where:
bonds (distance) C4'-P energy: -26.749
bonds (distance) P-C4' energy: -25.756
flat angles C4'-P-C4' energy: -30.935
flat angles P-C4'-P energy: -21.019
tors. eta vs tors. theta energy: -46.318
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: 2
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -532.676594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.676594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.783841 (E_RNA)
where:
Base-Base interactions energy: -384.783
where: short stacking energy: -142.945
Base-Backbone interact. energy: -0.042
local terms energy: -148.435770
where:
bonds (distance) C4'-P energy: -25.448
bonds (distance) P-C4' energy: -21.831
flat angles C4'-P-C4' energy: -33.673
flat angles P-C4'-P energy: -21.263
tors. eta vs tors. theta energy: -46.221
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -530.365323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.365323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.437214 (E_RNA)
where:
Base-Base interactions energy: -385.005
where: short stacking energy: -142.474
Base-Backbone interact. energy: -0.216
local terms energy: -145.216080
where:
bonds (distance) C4'-P energy: -26.989
bonds (distance) P-C4' energy: -25.024
flat angles C4'-P-C4' energy: -31.235
flat angles P-C4'-P energy: -17.403
tors. eta vs tors. theta energy: -44.565
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: 6, replica: 4
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -514.655726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.655726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.207699 (E_RNA)
where:
Base-Base interactions energy: -361.114
where: short stacking energy: -138.277
Base-Backbone interact. energy: -0.118
local terms energy: -153.975523
where:
bonds (distance) C4'-P energy: -27.829
bonds (distance) P-C4' energy: -26.827
flat angles C4'-P-C4' energy: -32.101
flat angles P-C4'-P energy: -24.178
tors. eta vs tors. theta energy: -43.041
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -511.485075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.485075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.776184 (E_RNA)
where:
Base-Base interactions energy: -363.063
where: short stacking energy: -136.438
Base-Backbone interact. energy: -0.014
local terms energy: -148.699246
where:
bonds (distance) C4'-P energy: -30.280
bonds (distance) P-C4' energy: -29.830
flat angles C4'-P-C4' energy: -27.837
flat angles P-C4'-P energy: -20.592
tors. eta vs tors. theta energy: -40.160
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: 8, replica: 7
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -504.323030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.323030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.868247 (E_RNA)
where:
Base-Base interactions energy: -366.371
where: short stacking energy: -138.675
Base-Backbone interact. energy: -0.146
local terms energy: -138.351468
where:
bonds (distance) C4'-P energy: -26.793
bonds (distance) P-C4' energy: -26.078
flat angles C4'-P-C4' energy: -23.675
flat angles P-C4'-P energy: -20.071
tors. eta vs tors. theta energy: -41.735
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: 9
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -450.790123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.790123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.692948 (E_RNA)
where:
Base-Base interactions energy: -321.500
where: short stacking energy: -116.619
Base-Backbone interact. energy: -0.675
local terms energy: -130.518229
where:
bonds (distance) C4'-P energy: -21.159
bonds (distance) P-C4' energy: -25.878
flat angles C4'-P-C4' energy: -26.590
flat angles P-C4'-P energy: -19.281
tors. eta vs tors. theta energy: -37.610
Dist. restrs. and SS energy: 1.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -469.735817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.735817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.390952 (E_RNA)
where:
Base-Base interactions energy: -354.549
where: short stacking energy: -136.737
Base-Backbone interact. energy: -0.330
local terms energy: -115.512670
where:
bonds (distance) C4'-P energy: -23.747
bonds (distance) P-C4' energy: -19.832
flat angles C4'-P-C4' energy: -20.897
flat angles P-C4'-P energy: -11.336
tors. eta vs tors. theta energy: -39.701
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: 1, replica: 3
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -562.614930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.614930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.810867 (E_RNA)
where:
Base-Base interactions energy: -398.872
where: short stacking energy: -156.507
Base-Backbone interact. energy: -0.000
local terms energy: -163.938952
where:
bonds (distance) C4'-P energy: -27.820
bonds (distance) P-C4' energy: -27.698
flat angles C4'-P-C4' energy: -34.243
flat angles P-C4'-P energy: -24.338
tors. eta vs tors. theta energy: -49.841
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -547.708430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.708430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.794445 (E_RNA)
where:
Base-Base interactions energy: -393.961
where: short stacking energy: -149.976
Base-Backbone interact. energy: -0.001
local terms energy: -153.832677
where:
bonds (distance) C4'-P energy: -21.992
bonds (distance) P-C4' energy: -22.566
flat angles C4'-P-C4' energy: -36.455
flat angles P-C4'-P energy: -25.218
tors. eta vs tors. theta energy: -47.601
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: 3, replica: 5
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -546.442482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.442482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.868005 (E_RNA)
where:
Base-Base interactions energy: -392.994
where: short stacking energy: -151.758
Base-Backbone interact. energy: -0.122
local terms energy: -153.752502
where:
bonds (distance) C4'-P energy: -28.583
bonds (distance) P-C4' energy: -28.330
flat angles C4'-P-C4' energy: -32.268
flat angles P-C4'-P energy: -18.146
tors. eta vs tors. theta energy: -46.425
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: 6
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -545.578283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.578283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.741251 (E_RNA)
where:
Base-Base interactions energy: -385.637
where: short stacking energy: -150.772
Base-Backbone interact. energy: -0.581
local terms energy: -159.524002
where:
bonds (distance) C4'-P energy: -26.931
bonds (distance) P-C4' energy: -25.180
flat angles C4'-P-C4' energy: -34.161
flat angles P-C4'-P energy: -25.399
tors. eta vs tors. theta energy: -47.854
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: 5, replica: 2
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -524.251136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.251136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.512420 (E_RNA)
where:
Base-Base interactions energy: -376.662
where: short stacking energy: -142.433
Base-Backbone interact. energy: -0.001
local terms energy: -149.442386
where:
bonds (distance) C4'-P energy: -24.099
bonds (distance) P-C4' energy: -27.690
flat angles C4'-P-C4' energy: -30.819
flat angles P-C4'-P energy: -21.717
tors. eta vs tors. theta energy: -45.117
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -513.125113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.125113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.225923 (E_RNA)
where:
Base-Base interactions energy: -363.645
where: short stacking energy: -138.419
Base-Backbone interact. energy: -0.276
local terms energy: -149.304589
where:
bonds (distance) C4'-P energy: -17.791
bonds (distance) P-C4' energy: -29.349
flat angles C4'-P-C4' energy: -32.698
flat angles P-C4'-P energy: -24.922
tors. eta vs tors. theta energy: -44.544
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: 10
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -501.939051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.939051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.313189 (E_RNA)
where:
Base-Base interactions energy: -363.944
where: short stacking energy: -136.977
Base-Backbone interact. energy: -0.338
local terms energy: -138.030979
where:
bonds (distance) C4'-P energy: -23.527
bonds (distance) P-C4' energy: -22.094
flat angles C4'-P-C4' energy: -24.586
flat angles P-C4'-P energy: -24.974
tors. eta vs tors. theta energy: -42.850
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: 7
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -515.466502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.466502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.516364 (E_RNA)
where:
Base-Base interactions energy: -370.355
where: short stacking energy: -142.914
Base-Backbone interact. energy: -0.004
local terms energy: -145.157427
where:
bonds (distance) C4'-P energy: -18.624
bonds (distance) P-C4' energy: -28.614
flat angles C4'-P-C4' energy: -32.560
flat angles P-C4'-P energy: -21.387
tors. eta vs tors. theta energy: -43.972
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -437.232556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.232556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.089923 (E_RNA)
where:
Base-Base interactions energy: -316.362
where: short stacking energy: -106.664
Base-Backbone interact. energy: 0.409
local terms energy: -124.136707
where:
bonds (distance) C4'-P energy: -23.593
bonds (distance) P-C4' energy: -14.568
flat angles C4'-P-C4' energy: -27.778
flat angles P-C4'-P energy: -24.358
tors. eta vs tors. theta energy: -33.841
Dist. restrs. and SS energy: 2.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -477.671902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.671902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.075682 (E_RNA)
where:
Base-Base interactions energy: -348.870
where: short stacking energy: -125.300
Base-Backbone interact. energy: -0.152
local terms energy: -129.053550
where:
bonds (distance) C4'-P energy: -22.641
bonds (distance) P-C4' energy: -19.182
flat angles C4'-P-C4' energy: -27.303
flat angles P-C4'-P energy: -19.423
tors. eta vs tors. theta energy: -40.504
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: 3
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -555.859948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.859948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.932917 (E_RNA)
where:
Base-Base interactions energy: -391.698
where: short stacking energy: -150.741
Base-Backbone interact. energy: -0.001
local terms energy: -164.234485
where:
bonds (distance) C4'-P energy: -28.538
bonds (distance) P-C4' energy: -30.183
flat angles C4'-P-C4' energy: -32.264
flat angles P-C4'-P energy: -25.002
tors. eta vs tors. theta energy: -48.248
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -550.577195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.577195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.912837 (E_RNA)
where:
Base-Base interactions energy: -383.073
where: short stacking energy: -148.740
Base-Backbone interact. energy: -0.003
local terms energy: -167.837063
where:
bonds (distance) C4'-P energy: -33.748
bonds (distance) P-C4' energy: -27.158
flat angles C4'-P-C4' energy: -34.121
flat angles P-C4'-P energy: -23.884
tors. eta vs tors. theta energy: -48.925
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: 3, replica: 6
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -541.806273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.806273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.114973 (E_RNA)
where:
Base-Base interactions energy: -380.713
where: short stacking energy: -151.847
Base-Backbone interact. energy: -0.670
local terms energy: -160.731270
where:
bonds (distance) C4'-P energy: -29.302
bonds (distance) P-C4' energy: -29.641
flat angles C4'-P-C4' energy: -32.859
flat angles P-C4'-P energy: -19.306
tors. eta vs tors. theta energy: -49.623
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -539.944991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.944991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.241833 (E_RNA)
where:
Base-Base interactions energy: -386.142
where: short stacking energy: -141.042
Base-Backbone interact. energy: -0.379
local terms energy: -153.950034
where:
bonds (distance) C4'-P energy: -26.382
bonds (distance) P-C4' energy: -24.131
flat angles C4'-P-C4' energy: -32.059
flat angles P-C4'-P energy: -25.706
tors. eta vs tors. theta energy: -45.671
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -512.696606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.696606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.806143 (E_RNA)
where:
Base-Base interactions energy: -368.491
where: short stacking energy: -136.573
Base-Backbone interact. energy: -0.034
local terms energy: -144.281146
where:
bonds (distance) C4'-P energy: -25.789
bonds (distance) P-C4' energy: -23.622
flat angles C4'-P-C4' energy: -27.432
flat angles P-C4'-P energy: -24.977
tors. eta vs tors. theta energy: -42.461
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: 6, replica: 2
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -513.014306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.014306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.478815 (E_RNA)
where:
Base-Base interactions energy: -378.805
where: short stacking energy: -146.557
Base-Backbone interact. energy: -0.532
local terms energy: -134.262864
where:
bonds (distance) C4'-P energy: -15.989
bonds (distance) P-C4' energy: -23.840
flat angles C4'-P-C4' energy: -29.458
flat angles P-C4'-P energy: -17.048
tors. eta vs tors. theta energy: -47.927
Dist. restrs. and SS energy: 0.465 (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: 7
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -511.182568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.182568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.662004 (E_RNA)
where:
Base-Base interactions energy: -368.709
where: short stacking energy: -139.081
Base-Backbone interact. energy: -0.103
local terms energy: -142.850232
where:
bonds (distance) C4'-P energy: -25.555
bonds (distance) P-C4' energy: -23.431
flat angles C4'-P-C4' energy: -26.848
flat angles P-C4'-P energy: -25.786
tors. eta vs tors. theta energy: -41.231
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: 10
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -503.264898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.264898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.505252 (E_RNA)
where:
Base-Base interactions energy: -365.997
where: short stacking energy: -135.520
Base-Backbone interact. energy: -0.119
local terms energy: -137.388753
where:
bonds (distance) C4'-P energy: -22.188
bonds (distance) P-C4' energy: -27.496
flat angles C4'-P-C4' energy: -23.558
flat angles P-C4'-P energy: -20.090
tors. eta vs tors. theta energy: -44.058
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: 9, replica: 1
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -487.797050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.797050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.959706 (E_RNA)
where:
Base-Base interactions energy: -356.742
where: short stacking energy: -132.531
Base-Backbone interact. energy: -0.545
local terms energy: -130.859304
where:
bonds (distance) C4'-P energy: -20.153
bonds (distance) P-C4' energy: -24.207
flat angles C4'-P-C4' energy: -18.530
flat angles P-C4'-P energy: -24.120
tors. eta vs tors. theta energy: -43.850
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -428.243196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.243196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.514316 (E_RNA)
where:
Base-Base interactions energy: -298.181
where: short stacking energy: -113.579
Base-Backbone interact. energy: -0.191
local terms energy: -132.142807
where:
bonds (distance) C4'-P energy: -30.147
bonds (distance) P-C4' energy: -30.674
flat angles C4'-P-C4' energy: -25.132
flat angles P-C4'-P energy: -15.821
tors. eta vs tors. theta energy: -30.368
Dist. restrs. and SS energy: 2.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -563.140108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.140108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.499571 (E_RNA)
where:
Base-Base interactions energy: -399.683
where: short stacking energy: -158.673
Base-Backbone interact. energy: -0.042
local terms energy: -163.775253
where:
bonds (distance) C4'-P energy: -28.295
bonds (distance) P-C4' energy: -30.950
flat angles C4'-P-C4' energy: -33.624
flat angles P-C4'-P energy: -20.803
tors. eta vs tors. theta energy: -50.103
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -556.661408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.661408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.959701 (E_RNA)
where:
Base-Base interactions energy: -397.209
where: short stacking energy: -160.663
Base-Backbone interact. energy: -0.002
local terms energy: -160.411866
where:
bonds (distance) C4'-P energy: -21.791
bonds (distance) P-C4' energy: -33.666
flat angles C4'-P-C4' energy: -32.301
flat angles P-C4'-P energy: -23.482
tors. eta vs tors. theta energy: -49.172
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -545.220626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.220626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.270158 (E_RNA)
where:
Base-Base interactions energy: -381.923
where: short stacking energy: -146.499
Base-Backbone interact. energy: -0.000
local terms energy: -163.346713
where:
bonds (distance) C4'-P energy: -30.106
bonds (distance) P-C4' energy: -26.762
flat angles C4'-P-C4' energy: -34.339
flat angles P-C4'-P energy: -24.791
tors. eta vs tors. theta energy: -47.348
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -521.626376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.626376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.182958 (E_RNA)
where:
Base-Base interactions energy: -371.068
where: short stacking energy: -142.841
Base-Backbone interact. energy: -1.123
local terms energy: -150.778222
where:
bonds (distance) C4'-P energy: -31.257
bonds (distance) P-C4' energy: -23.472
flat angles C4'-P-C4' energy: -31.983
flat angles P-C4'-P energy: -19.712
tors. eta vs tors. theta energy: -44.355
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -523.833529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.833529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.927470 (E_RNA)
where:
Base-Base interactions energy: -380.858
where: short stacking energy: -144.541
Base-Backbone interact. energy: -0.004
local terms energy: -143.081902
where:
bonds (distance) C4'-P energy: -23.242
bonds (distance) P-C4' energy: -28.038
flat angles C4'-P-C4' energy: -26.831
flat angles P-C4'-P energy: -20.788
tors. eta vs tors. theta energy: -44.184
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -515.602089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.602089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.164014 (E_RNA)
where:
Base-Base interactions energy: -361.980
where: short stacking energy: -135.094
Base-Backbone interact. energy: -0.001
local terms energy: -154.183025
where:
bonds (distance) C4'-P energy: -26.223
bonds (distance) P-C4' energy: -22.387
flat angles C4'-P-C4' energy: -34.562
flat angles P-C4'-P energy: -24.895
tors. eta vs tors. theta energy: -46.116
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -506.978088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.978088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.496742 (E_RNA)
where:
Base-Base interactions energy: -368.308
where: short stacking energy: -140.794
Base-Backbone interact. energy: -0.007
local terms energy: -139.181449
where:
bonds (distance) C4'-P energy: -29.331
bonds (distance) P-C4' energy: -16.746
flat angles C4'-P-C4' energy: -26.477
flat angles P-C4'-P energy: -23.741
tors. eta vs tors. theta energy: -42.887
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: 8, replica: 1
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -500.386619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.386619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.764623 (E_RNA)
where:
Base-Base interactions energy: -363.936
where: short stacking energy: -130.204
Base-Backbone interact. energy: -0.186
local terms energy: -136.642595
where:
bonds (distance) C4'-P energy: -25.160
bonds (distance) P-C4' energy: -18.403
flat angles C4'-P-C4' energy: -27.660
flat angles P-C4'-P energy: -21.002
tors. eta vs tors. theta energy: -44.418
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: 9, replica: 10
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -488.295155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.295155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.942167 (E_RNA)
where:
Base-Base interactions energy: -346.241
where: short stacking energy: -133.369
Base-Backbone interact. energy: -0.001
local terms energy: -143.644700
where:
bonds (distance) C4'-P energy: -21.601
bonds (distance) P-C4' energy: -26.900
flat angles C4'-P-C4' energy: -31.557
flat angles P-C4'-P energy: -19.941
tors. eta vs tors. theta energy: -43.646
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -438.992315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.992315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.245700 (E_RNA)
where:
Base-Base interactions energy: -315.024
where: short stacking energy: -112.157
Base-Backbone interact. energy: -0.163
local terms energy: -126.058523
where:
bonds (distance) C4'-P energy: -24.239
bonds (distance) P-C4' energy: -25.861
flat angles C4'-P-C4' energy: -29.824
flat angles P-C4'-P energy: -14.351
tors. eta vs tors. theta energy: -31.783
Dist. restrs. and SS energy: 2.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -559.251840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.251840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.566617 (E_RNA)
where:
Base-Base interactions energy: -394.195
where: short stacking energy: -163.608
Base-Backbone interact. energy: -0.007
local terms energy: -165.364550
where:
bonds (distance) C4'-P energy: -30.141
bonds (distance) P-C4' energy: -23.314
flat angles C4'-P-C4' energy: -33.053
flat angles P-C4'-P energy: -28.015
tors. eta vs tors. theta energy: -50.841
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -549.488908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.488908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.857127 (E_RNA)
where:
Base-Base interactions energy: -395.473
where: short stacking energy: -153.481
Base-Backbone interact. energy: -0.002
local terms energy: -154.381652
where:
bonds (distance) C4'-P energy: -23.869
bonds (distance) P-C4' energy: -31.561
flat angles C4'-P-C4' energy: -30.017
flat angles P-C4'-P energy: -21.986
tors. eta vs tors. theta energy: -46.948
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -537.710281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.710281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.006630 (E_RNA)
where:
Base-Base interactions energy: -385.698
where: short stacking energy: -146.446
Base-Backbone interact. energy: -0.049
local terms energy: -152.258975
where:
bonds (distance) C4'-P energy: -22.376
bonds (distance) P-C4' energy: -32.680
flat angles C4'-P-C4' energy: -30.974
flat angles P-C4'-P energy: -19.336
tors. eta vs tors. theta energy: -46.894
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -533.017370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.017370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.165862 (E_RNA)
where:
Base-Base interactions energy: -379.798
where: short stacking energy: -146.389
Base-Backbone interact. energy: -0.007
local terms energy: -153.361184
where:
bonds (distance) C4'-P energy: -29.360
bonds (distance) P-C4' energy: -25.561
flat angles C4'-P-C4' energy: -29.115
flat angles P-C4'-P energy: -23.899
tors. eta vs tors. theta energy: -45.425
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: 382
Temperature: 1.100000
Total energy: -515.366371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.366371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.443969 (E_RNA)
where:
Base-Base interactions energy: -370.822
where: short stacking energy: -136.133
Base-Backbone interact. energy: -0.212
local terms energy: -144.410097
where:
bonds (distance) C4'-P energy: -27.861
bonds (distance) P-C4' energy: -21.020
flat angles C4'-P-C4' energy: -30.227
flat angles P-C4'-P energy: -21.633
tors. eta vs tors. theta energy: -43.669
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -529.029674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.029674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.289931 (E_RNA)
where:
Base-Base interactions energy: -379.130
where: short stacking energy: -145.318
Base-Backbone interact. energy: -0.349
local terms energy: -149.811016
where:
bonds (distance) C4'-P energy: -20.564
bonds (distance) P-C4' energy: -29.250
flat angles C4'-P-C4' energy: -31.570
flat angles P-C4'-P energy: -21.686
tors. eta vs tors. theta energy: -46.741
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -512.088486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.088486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.538252 (E_RNA)
where:
Base-Base interactions energy: -365.234
where: short stacking energy: -140.347
Base-Backbone interact. energy: -0.008
local terms energy: -147.296351
where:
bonds (distance) C4'-P energy: -24.927
bonds (distance) P-C4' energy: -29.397
flat angles C4'-P-C4' energy: -27.942
flat angles P-C4'-P energy: -20.030
tors. eta vs tors. theta energy: -45.000
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: 1
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -484.759470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.759470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.501962 (E_RNA)
where:
Base-Base interactions energy: -351.238
where: short stacking energy: -124.716
Base-Backbone interact. energy: -0.039
local terms energy: -134.224601
where:
bonds (distance) C4'-P energy: -27.996
bonds (distance) P-C4' energy: -24.629
flat angles C4'-P-C4' energy: -26.143
flat angles P-C4'-P energy: -19.721
tors. eta vs tors. theta energy: -35.736
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: 10
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -492.174653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.174653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.651542 (E_RNA)
where:
Base-Base interactions energy: -362.172
where: short stacking energy: -131.549
Base-Backbone interact. energy: -0.097
local terms energy: -130.901941
where:
bonds (distance) C4'-P energy: -18.038
bonds (distance) P-C4' energy: -29.822
flat angles C4'-P-C4' energy: -22.673
flat angles P-C4'-P energy: -18.922
tors. eta vs tors. theta energy: -41.447
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -419.232057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.232057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.632003 (E_RNA)
where:
Base-Base interactions energy: -305.732
where: short stacking energy: -108.783
Base-Backbone interact. energy: 2.993
local terms energy: -117.893321
where:
bonds (distance) C4'-P energy: -24.067
bonds (distance) P-C4' energy: -14.178
flat angles C4'-P-C4' energy: -28.923
flat angles P-C4'-P energy: -20.665
tors. eta vs tors. theta energy: -30.061
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: 1, replica: 6
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -560.879075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.879075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.997369 (E_RNA)
where:
Base-Base interactions energy: -391.096
where: short stacking energy: -152.778
Base-Backbone interact. energy: -0.624
local terms energy: -169.276691
where:
bonds (distance) C4'-P energy: -28.649
bonds (distance) P-C4' energy: -30.470
flat angles C4'-P-C4' energy: -33.412
flat angles P-C4'-P energy: -27.312
tors. eta vs tors. theta energy: -49.434
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: 3
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -553.956063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.956063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.360598 (E_RNA)
where:
Base-Base interactions energy: -391.915
where: short stacking energy: -160.752
Base-Backbone interact. energy: -0.001
local terms energy: -162.445078
where:
bonds (distance) C4'-P energy: -29.600
bonds (distance) P-C4' energy: -30.786
flat angles C4'-P-C4' energy: -29.829
flat angles P-C4'-P energy: -25.219
tors. eta vs tors. theta energy: -47.012
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: 8
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -543.276128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.276128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.801384 (E_RNA)
where:
Base-Base interactions energy: -379.953
where: short stacking energy: -151.745
Base-Backbone interact. energy: -0.001
local terms energy: -164.433185
where:
bonds (distance) C4'-P energy: -29.948
bonds (distance) P-C4' energy: -28.139
flat angles C4'-P-C4' energy: -32.203
flat angles P-C4'-P energy: -24.421
tors. eta vs tors. theta energy: -49.723
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -531.108295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.108295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.411529 (E_RNA)
where:
Base-Base interactions energy: -380.605
where: short stacking energy: -147.008
Base-Backbone interact. energy: -0.047
local terms energy: -151.123119
where:
bonds (distance) C4'-P energy: -19.924
bonds (distance) P-C4' energy: -24.598
flat angles C4'-P-C4' energy: -31.987
flat angles P-C4'-P energy: -28.042
tors. eta vs tors. theta energy: -46.573
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -516.719198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.719198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.301044 (E_RNA)
where:
Base-Base interactions energy: -368.673
where: short stacking energy: -134.745
Base-Backbone interact. energy: 0.921
local terms energy: -149.549406
where:
bonds (distance) C4'-P energy: -29.555
bonds (distance) P-C4' energy: -23.195
flat angles C4'-P-C4' energy: -29.856
flat angles P-C4'-P energy: -21.773
tors. eta vs tors. theta energy: -45.171
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: 5
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -524.812457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.812457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.320554 (E_RNA)
where:
Base-Base interactions energy: -376.251
where: short stacking energy: -146.982
Base-Backbone interact. energy: 2.207
local terms energy: -151.275818
where:
bonds (distance) C4'-P energy: -25.374
bonds (distance) P-C4' energy: -26.166
flat angles C4'-P-C4' energy: -30.200
flat angles P-C4'-P energy: -27.346
tors. eta vs tors. theta energy: -42.191
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -521.894065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.894065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.455593 (E_RNA)
where:
Base-Base interactions energy: -370.056
where: short stacking energy: -144.981
Base-Backbone interact. energy: -0.001
local terms energy: -152.400284
where:
bonds (distance) C4'-P energy: -17.326
bonds (distance) P-C4' energy: -33.548
flat angles C4'-P-C4' energy: -29.450
flat angles P-C4'-P energy: -24.157
tors. eta vs tors. theta energy: -47.920
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -498.847259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.847259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.919581 (E_RNA)
where:
Base-Base interactions energy: -351.274
where: short stacking energy: -133.946
Base-Backbone interact. energy: -0.088
local terms energy: -149.055140
where:
bonds (distance) C4'-P energy: -29.398
bonds (distance) P-C4' energy: -21.853
flat angles C4'-P-C4' energy: -31.143
flat angles P-C4'-P energy: -23.601
tors. eta vs tors. theta energy: -43.060
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -493.850471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.850471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.717596 (E_RNA)
where:
Base-Base interactions energy: -344.143
where: short stacking energy: -129.388
Base-Backbone interact. energy: -0.039
local terms energy: -150.994737
where:
bonds (distance) C4'-P energy: -17.287
bonds (distance) P-C4' energy: -31.672
flat angles C4'-P-C4' energy: -32.533
flat angles P-C4'-P energy: -22.034
tors. eta vs tors. theta energy: -47.469
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -418.623029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.623029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.710837 (E_RNA)
where:
Base-Base interactions energy: -300.257
where: short stacking energy: -103.187
Base-Backbone interact. energy: 1.643
local terms energy: -122.096576
where:
bonds (distance) C4'-P energy: -15.582
bonds (distance) P-C4' energy: -30.788
flat angles C4'-P-C4' energy: -24.647
flat angles P-C4'-P energy: -16.091
tors. eta vs tors. theta energy: -34.990
Dist. restrs. and SS energy: 2.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -557.975645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.975645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.074618 (E_RNA)
where:
Base-Base interactions energy: -389.982
where: short stacking energy: -152.654
Base-Backbone interact. energy: -0.148
local terms energy: -167.944431
where:
bonds (distance) C4'-P energy: -28.324
bonds (distance) P-C4' energy: -31.656
flat angles C4'-P-C4' energy: -32.568
flat angles P-C4'-P energy: -25.508
tors. eta vs tors. theta energy: -49.890
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: 3
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -543.093859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.093859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.351686 (E_RNA)
where:
Base-Base interactions energy: -385.621
where: short stacking energy: -151.993
Base-Backbone interact. energy: -0.013
local terms energy: -157.717806
where:
bonds (distance) C4'-P energy: -28.839
bonds (distance) P-C4' energy: -28.322
flat angles C4'-P-C4' energy: -32.373
flat angles P-C4'-P energy: -18.996
tors. eta vs tors. theta energy: -49.189
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: 4
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -554.632493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.632493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.044087 (E_RNA)
where:
Base-Base interactions energy: -393.062
where: short stacking energy: -161.007
Base-Backbone interact. energy: -0.004
local terms energy: -161.977287
where:
bonds (distance) C4'-P energy: -29.065
bonds (distance) P-C4' energy: -28.973
flat angles C4'-P-C4' energy: -32.013
flat angles P-C4'-P energy: -21.593
tors. eta vs tors. theta energy: -50.334
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -536.228737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.228737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.386365 (E_RNA)
where:
Base-Base interactions energy: -385.481
where: short stacking energy: -151.663
Base-Backbone interact. energy: -0.007
local terms energy: -151.003002
where:
bonds (distance) C4'-P energy: -26.806
bonds (distance) P-C4' energy: -27.470
flat angles C4'-P-C4' energy: -29.806
flat angles P-C4'-P energy: -20.872
tors. eta vs tors. theta energy: -46.048
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -538.532523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.532523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.706164 (E_RNA)
where:
Base-Base interactions energy: -380.858
where: short stacking energy: -149.376
Base-Backbone interact. energy: -0.173
local terms energy: -157.674695
where:
bonds (distance) C4'-P energy: -29.738
bonds (distance) P-C4' energy: -28.591
flat angles C4'-P-C4' energy: -30.629
flat angles P-C4'-P energy: -19.450
tors. eta vs tors. theta energy: -49.266
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: 6, replica: 2
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -497.871838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.871838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.365599 (E_RNA)
where:
Base-Base interactions energy: -353.899
where: short stacking energy: -144.742
Base-Backbone interact. energy: -0.304
local terms energy: -144.162790
where:
bonds (distance) C4'-P energy: -20.008
bonds (distance) P-C4' energy: -28.432
flat angles C4'-P-C4' energy: -31.491
flat angles P-C4'-P energy: -21.062
tors. eta vs tors. theta energy: -43.170
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -495.778671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.778671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.440980 (E_RNA)
where:
Base-Base interactions energy: -355.443
where: short stacking energy: -129.990
Base-Backbone interact. energy: -0.096
local terms energy: -142.669864
where:
bonds (distance) C4'-P energy: -20.654
bonds (distance) P-C4' energy: -24.377
flat angles C4'-P-C4' energy: -28.417
flat angles P-C4'-P energy: -24.084
tors. eta vs tors. theta energy: -45.138
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -505.534457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.534457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.970733 (E_RNA)
where:
Base-Base interactions energy: -370.638
where: short stacking energy: -143.890
Base-Backbone interact. energy: -0.024
local terms energy: -135.309354
where:
bonds (distance) C4'-P energy: -21.924
bonds (distance) P-C4' energy: -21.783
flat angles C4'-P-C4' energy: -29.314
flat angles P-C4'-P energy: -19.676
tors. eta vs tors. theta energy: -42.612
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: 9, replica: 1
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -480.467071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.467071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.549501 (E_RNA)
where:
Base-Base interactions energy: -348.331
where: short stacking energy: -128.428
Base-Backbone interact. energy: -0.107
local terms energy: -133.112396
where:
bonds (distance) C4'-P energy: -21.826
bonds (distance) P-C4' energy: -25.278
flat angles C4'-P-C4' energy: -26.840
flat angles P-C4'-P energy: -19.366
tors. eta vs tors. theta energy: -39.802
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -412.403974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.403974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.255020 (E_RNA)
where:
Base-Base interactions energy: -299.428
where: short stacking energy: -113.296
Base-Backbone interact. energy: -1.455
local terms energy: -114.372673
where:
bonds (distance) C4'-P energy: -24.373
bonds (distance) P-C4' energy: -19.675
flat angles C4'-P-C4' energy: -25.033
flat angles P-C4'-P energy: -16.202
tors. eta vs tors. theta energy: -29.088
Dist. restrs. and SS energy: 2.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -563.125184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.125184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.285672 (E_RNA)
where:
Base-Base interactions energy: -394.104
where: short stacking energy: -155.139
Base-Backbone interact. energy: -0.241
local terms energy: -168.940804
where:
bonds (distance) C4'-P energy: -30.217
bonds (distance) P-C4' energy: -30.615
flat angles C4'-P-C4' energy: -33.243
flat angles P-C4'-P energy: -25.480
tors. eta vs tors. theta energy: -49.386
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: 2, replica: 4
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -558.295857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.295857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.754819 (E_RNA)
where:
Base-Base interactions energy: -393.908
where: short stacking energy: -160.053
Base-Backbone interact. energy: -0.003
local terms energy: -165.145220
where:
bonds (distance) C4'-P energy: -28.512
bonds (distance) P-C4' energy: -27.871
flat angles C4'-P-C4' energy: -34.709
flat angles P-C4'-P energy: -24.969
tors. eta vs tors. theta energy: -49.084
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -542.562162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.562162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.585435 (E_RNA)
where:
Base-Base interactions energy: -389.235
where: short stacking energy: -150.552
Base-Backbone interact. energy: -0.089
local terms energy: -153.290691
where:
bonds (distance) C4'-P energy: -28.955
bonds (distance) P-C4' energy: -22.466
flat angles C4'-P-C4' energy: -28.655
flat angles P-C4'-P energy: -24.068
tors. eta vs tors. theta energy: -49.146
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -528.426277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.426277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.594321 (E_RNA)
where:
Base-Base interactions energy: -383.124
where: short stacking energy: -149.999
Base-Backbone interact. energy: -0.737
local terms energy: -145.533155
where:
bonds (distance) C4'-P energy: -23.196
bonds (distance) P-C4' energy: -24.392
flat angles C4'-P-C4' energy: -27.225
flat angles P-C4'-P energy: -23.285
tors. eta vs tors. theta energy: -47.435
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -526.464628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.464628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.849210 (E_RNA)
where:
Base-Base interactions energy: -372.058
where: short stacking energy: -139.497
Base-Backbone interact. energy: -0.005
local terms energy: -154.786787
where:
bonds (distance) C4'-P energy: -30.731
bonds (distance) P-C4' energy: -24.973
flat angles C4'-P-C4' energy: -30.154
flat angles P-C4'-P energy: -21.985
tors. eta vs tors. theta energy: -46.944
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: 6, replica: 10
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -518.506750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.506750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.817288 (E_RNA)
where:
Base-Base interactions energy: -378.438
where: short stacking energy: -141.374
Base-Backbone interact. energy: -0.020
local terms energy: -141.747596
where:
bonds (distance) C4'-P energy: -21.531
bonds (distance) P-C4' energy: -25.653
flat angles C4'-P-C4' energy: -28.313
flat angles P-C4'-P energy: -23.374
tors. eta vs tors. theta energy: -42.878
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -505.454176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.454176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.838006 (E_RNA)
where:
Base-Base interactions energy: -358.542
where: short stacking energy: -138.621
Base-Backbone interact. energy: -0.267
local terms energy: -147.029059
where:
bonds (distance) C4'-P energy: -31.853
bonds (distance) P-C4' energy: -27.843
flat angles C4'-P-C4' energy: -28.572
flat angles P-C4'-P energy: -20.857
tors. eta vs tors. theta energy: -37.903
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -513.938390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.938390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.201330 (E_RNA)
where:
Base-Base interactions energy: -373.041
where: short stacking energy: -139.298
Base-Backbone interact. energy: -0.329
local terms energy: -140.830965
where:
bonds (distance) C4'-P energy: -23.671
bonds (distance) P-C4' energy: -25.044
flat angles C4'-P-C4' energy: -31.275
flat angles P-C4'-P energy: -18.171
tors. eta vs tors. theta energy: -42.670
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: 9, replica: 1
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -484.566548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.566548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.828519 (E_RNA)
where:
Base-Base interactions energy: -364.306
where: short stacking energy: -132.867
Base-Backbone interact. energy: -0.039
local terms energy: -120.483910
where:
bonds (distance) C4'-P energy: -16.604
bonds (distance) P-C4' energy: -21.721
flat angles C4'-P-C4' energy: -27.022
flat angles P-C4'-P energy: -16.001
tors. eta vs tors. theta energy: -39.135
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: 10, replica: 9
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -362.225901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.225901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.836529 (E_RNA)
where:
Base-Base interactions energy: -262.068
where: short stacking energy: -95.125
Base-Backbone interact. energy: 0.576
local terms energy: -110.343794
where:
bonds (distance) C4'-P energy: -21.512
bonds (distance) P-C4' energy: -26.584
flat angles C4'-P-C4' energy: -15.925
flat angles P-C4'-P energy: -16.582
tors. eta vs tors. theta energy: -29.741
Dist. restrs. and SS energy: 9.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -558.184285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.184285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.351770 (E_RNA)
where:
Base-Base interactions energy: -397.641
where: short stacking energy: -152.639
Base-Backbone interact. energy: -0.043
local terms energy: -160.667750
where:
bonds (distance) C4'-P energy: -28.985
bonds (distance) P-C4' energy: -25.875
flat angles C4'-P-C4' energy: -32.530
flat angles P-C4'-P energy: -20.874
tors. eta vs tors. theta energy: -52.403
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: 6
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -547.990296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.990296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.126465 (E_RNA)
where:
Base-Base interactions energy: -393.721
where: short stacking energy: -151.098
Base-Backbone interact. energy: -0.015
local terms energy: -154.390709
where:
bonds (distance) C4'-P energy: -27.137
bonds (distance) P-C4' energy: -26.514
flat angles C4'-P-C4' energy: -33.013
flat angles P-C4'-P energy: -18.730
tors. eta vs tors. theta energy: -48.997
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: 3, replica: 3
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -537.098567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.098567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.571525 (E_RNA)
where:
Base-Base interactions energy: -380.303
where: short stacking energy: -146.158
Base-Backbone interact. energy: -0.002
local terms energy: -157.265870
where:
bonds (distance) C4'-P energy: -21.956
bonds (distance) P-C4' energy: -30.579
flat angles C4'-P-C4' energy: -33.708
flat angles P-C4'-P energy: -24.683
tors. eta vs tors. theta energy: -46.339
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: 8
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -545.950444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.950444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.162573 (E_RNA)
where:
Base-Base interactions energy: -397.788
where: short stacking energy: -154.094
Base-Backbone interact. energy: -0.030
local terms energy: -148.344725
where:
bonds (distance) C4'-P energy: -20.352
bonds (distance) P-C4' energy: -15.410
flat angles C4'-P-C4' energy: -37.217
flat angles P-C4'-P energy: -24.458
tors. eta vs tors. theta energy: -50.908
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: 10
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -523.582996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.582996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.827496 (E_RNA)
where:
Base-Base interactions energy: -378.573
where: short stacking energy: -139.154
Base-Backbone interact. energy: -0.114
local terms energy: -145.139799
where:
bonds (distance) C4'-P energy: -24.529
bonds (distance) P-C4' energy: -28.453
flat angles C4'-P-C4' energy: -30.628
flat angles P-C4'-P energy: -19.446
tors. eta vs tors. theta energy: -42.084
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -518.907398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.907398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.113856 (E_RNA)
where:
Base-Base interactions energy: -373.945
where: short stacking energy: -140.961
Base-Backbone interact. energy: 0.241
local terms energy: -145.409895
where:
bonds (distance) C4'-P energy: -19.078
bonds (distance) P-C4' energy: -22.269
flat angles C4'-P-C4' energy: -34.605
flat angles P-C4'-P energy: -24.798
tors. eta vs tors. theta energy: -44.661
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: 7, replica: 7
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -516.575817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.575817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.873352 (E_RNA)
where:
Base-Base interactions energy: -380.633
where: short stacking energy: -142.387
Base-Backbone interact. energy: -0.417
local terms energy: -135.822926
where:
bonds (distance) C4'-P energy: -21.594
bonds (distance) P-C4' energy: -20.221
flat angles C4'-P-C4' energy: -31.086
flat angles P-C4'-P energy: -16.399
tors. eta vs tors. theta energy: -46.523
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: 2
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -500.168751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.168751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.329580 (E_RNA)
where:
Base-Base interactions energy: -360.859
where: short stacking energy: -135.111
Base-Backbone interact. energy: -0.926
local terms energy: -138.544653
where:
bonds (distance) C4'-P energy: -20.472
bonds (distance) P-C4' energy: -26.530
flat angles C4'-P-C4' energy: -26.282
flat angles P-C4'-P energy: -19.555
tors. eta vs tors. theta energy: -45.705
Dist. restrs. and SS energy: 0.161 (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: 1
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -473.635873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.635873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.829950 (E_RNA)
where:
Base-Base interactions energy: -343.568
where: short stacking energy: -123.771
Base-Backbone interact. energy: -0.333
local terms energy: -129.929337
where:
bonds (distance) C4'-P energy: -22.835
bonds (distance) P-C4' energy: -25.113
flat angles C4'-P-C4' energy: -25.020
flat angles P-C4'-P energy: -19.481
tors. eta vs tors. theta energy: -37.480
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: 10, replica: 9
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -335.012757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.012757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.217464 (E_RNA)
where:
Base-Base interactions energy: -241.058
where: short stacking energy: -93.882
Base-Backbone interact. energy: -0.317
local terms energy: -105.841808
where:
bonds (distance) C4'-P energy: -14.490
bonds (distance) P-C4' energy: -26.953
flat angles C4'-P-C4' energy: -18.947
flat angles P-C4'-P energy: -19.698
tors. eta vs tors. theta energy: -25.754
Dist. restrs. and SS energy: 12.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -547.938443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.938443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.058879 (E_RNA)
where:
Base-Base interactions energy: -397.318
where: short stacking energy: -150.675
Base-Backbone interact. energy: -0.125
local terms energy: -150.616120
where:
bonds (distance) C4'-P energy: -22.351
bonds (distance) P-C4' energy: -26.898
flat angles C4'-P-C4' energy: -26.892
flat angles P-C4'-P energy: -25.193
tors. eta vs tors. theta energy: -49.282
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: 2, replica: 3
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -547.261825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.261825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.375723 (E_RNA)
where:
Base-Base interactions energy: -394.965
where: short stacking energy: -150.938
Base-Backbone interact. energy: -0.214
local terms energy: -152.196985
where:
bonds (distance) C4'-P energy: -26.127
bonds (distance) P-C4' energy: -23.727
flat angles C4'-P-C4' energy: -32.313
flat angles P-C4'-P energy: -20.926
tors. eta vs tors. theta energy: -49.105
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -539.837962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.837962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.051475 (E_RNA)
where:
Base-Base interactions energy: -387.878
where: short stacking energy: -148.445
Base-Backbone interact. energy: -0.032
local terms energy: -153.263761
where:
bonds (distance) C4'-P energy: -32.228
bonds (distance) P-C4' energy: -29.803
flat angles C4'-P-C4' energy: -30.429
flat angles P-C4'-P energy: -16.059
tors. eta vs tors. theta energy: -44.745
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -532.556041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.556041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.894267 (E_RNA)
where:
Base-Base interactions energy: -381.850
where: short stacking energy: -148.419
Base-Backbone interact. energy: -0.113
local terms energy: -150.932001
where:
bonds (distance) C4'-P energy: -24.847
bonds (distance) P-C4' energy: -24.835
flat angles C4'-P-C4' energy: -31.349
flat angles P-C4'-P energy: -25.370
tors. eta vs tors. theta energy: -44.531
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -507.264426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.264426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.622871 (E_RNA)
where:
Base-Base interactions energy: -370.225
where: short stacking energy: -137.812
Base-Backbone interact. energy: -0.516
local terms energy: -136.881197
where:
bonds (distance) C4'-P energy: -23.656
bonds (distance) P-C4' energy: -26.977
flat angles C4'-P-C4' energy: -27.461
flat angles P-C4'-P energy: -20.089
tors. eta vs tors. theta energy: -38.698
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: 6, replica: 5
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -512.534698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.534698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.222147 (E_RNA)
where:
Base-Base interactions energy: -359.295
where: short stacking energy: -137.285
Base-Backbone interact. energy: -0.217
local terms energy: -153.710462
where:
bonds (distance) C4'-P energy: -28.417
bonds (distance) P-C4' energy: -26.740
flat angles C4'-P-C4' energy: -26.180
flat angles P-C4'-P energy: -24.637
tors. eta vs tors. theta energy: -47.736
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -500.205701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.205701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.505721 (E_RNA)
where:
Base-Base interactions energy: -357.270
where: short stacking energy: -131.895
Base-Backbone interact. energy: -0.043
local terms energy: -143.192835
where:
bonds (distance) C4'-P energy: -20.425
bonds (distance) P-C4' energy: -28.581
flat angles C4'-P-C4' energy: -28.901
flat angles P-C4'-P energy: -23.297
tors. eta vs tors. theta energy: -41.989
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -491.388999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.388999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.609472 (E_RNA)
where:
Base-Base interactions energy: -358.264
where: short stacking energy: -137.637
Base-Backbone interact. energy: -0.160
local terms energy: -133.185614
where:
bonds (distance) C4'-P energy: -25.096
bonds (distance) P-C4' energy: -19.183
flat angles C4'-P-C4' energy: -25.742
flat angles P-C4'-P energy: -20.613
tors. eta vs tors. theta energy: -42.552
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: 2
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -497.062320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.062320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.681450 (E_RNA)
where:
Base-Base interactions energy: -369.563
where: short stacking energy: -139.153
Base-Backbone interact. energy: -0.080
local terms energy: -128.038969
where:
bonds (distance) C4'-P energy: -19.127
bonds (distance) P-C4' energy: -24.677
flat angles C4'-P-C4' energy: -21.170
flat angles P-C4'-P energy: -20.249
tors. eta vs tors. theta energy: -42.816
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: 10, replica: 9
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -345.906720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.906720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.093983 (E_RNA)
where:
Base-Base interactions energy: -240.898
where: short stacking energy: -99.510
Base-Backbone interact. energy: -0.614
local terms energy: -112.582377
where:
bonds (distance) C4'-P energy: -18.355
bonds (distance) P-C4' energy: -23.479
flat angles C4'-P-C4' energy: -27.357
flat angles P-C4'-P energy: -17.291
tors. eta vs tors. theta energy: -26.100
Dist. restrs. and SS energy: 8.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -552.126151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.126151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.315661 (E_RNA)
where:
Base-Base interactions energy: -390.960
where: short stacking energy: -152.009
Base-Backbone interact. energy: -0.001
local terms energy: -161.355208
where:
bonds (distance) C4'-P energy: -25.743
bonds (distance) P-C4' energy: -30.516
flat angles C4'-P-C4' energy: -31.606
flat angles P-C4'-P energy: -25.844
tors. eta vs tors. theta energy: -47.647
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: 4
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -549.487054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.487054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.005077 (E_RNA)
where:
Base-Base interactions energy: -388.974
where: short stacking energy: -150.712
Base-Backbone interact. energy: -0.604
local terms energy: -160.427600
where:
bonds (distance) C4'-P energy: -23.050
bonds (distance) P-C4' energy: -29.609
flat angles C4'-P-C4' energy: -33.558
flat angles P-C4'-P energy: -26.312
tors. eta vs tors. theta energy: -47.898
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: 8
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -552.161573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.161573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.358850 (E_RNA)
where:
Base-Base interactions energy: -391.686
where: short stacking energy: -152.647
Base-Backbone interact. energy: -0.004
local terms energy: -160.920859
where:
bonds (distance) C4'-P energy: -26.914
bonds (distance) P-C4' energy: -29.005
flat angles C4'-P-C4' energy: -31.302
flat angles P-C4'-P energy: -23.885
tors. eta vs tors. theta energy: -49.815
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -536.456638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.456638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.499882 (E_RNA)
where:
Base-Base interactions energy: -391.711
where: short stacking energy: -153.015
Base-Backbone interact. energy: -0.015
local terms energy: -144.774202
where:
bonds (distance) C4'-P energy: -22.521
bonds (distance) P-C4' energy: -20.790
flat angles C4'-P-C4' energy: -31.833
flat angles P-C4'-P energy: -24.304
tors. eta vs tors. theta energy: -45.326
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: 5
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -522.244300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.244300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.581379 (E_RNA)
where:
Base-Base interactions energy: -372.556
where: short stacking energy: -139.821
Base-Backbone interact. energy: -0.102
local terms energy: -149.923924
where:
bonds (distance) C4'-P energy: -24.243
bonds (distance) P-C4' energy: -29.019
flat angles C4'-P-C4' energy: -26.741
flat angles P-C4'-P energy: -23.245
tors. eta vs tors. theta energy: -46.675
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: 10
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -501.645320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.645320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.893054 (E_RNA)
where:
Base-Base interactions energy: -365.368
where: short stacking energy: -129.292
Base-Backbone interact. energy: -0.092
local terms energy: -137.627947
where:
bonds (distance) C4'-P energy: -26.213
bonds (distance) P-C4' energy: -26.253
flat angles C4'-P-C4' energy: -31.393
flat angles P-C4'-P energy: -13.407
tors. eta vs tors. theta energy: -40.362
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -504.888775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.888775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.261932 (E_RNA)
where:
Base-Base interactions energy: -352.043
where: short stacking energy: -135.682
Base-Backbone interact. energy: -0.612
local terms energy: -152.607707
where:
bonds (distance) C4'-P energy: -23.877
bonds (distance) P-C4' energy: -27.199
flat angles C4'-P-C4' energy: -31.637
flat angles P-C4'-P energy: -25.070
tors. eta vs tors. theta energy: -44.825
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: 8, replica: 7
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -496.354421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.354421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.818231 (E_RNA)
where:
Base-Base interactions energy: -353.597
where: short stacking energy: -133.447
Base-Backbone interact. energy: -0.004
local terms energy: -143.216814
where:
bonds (distance) C4'-P energy: -25.335
bonds (distance) P-C4' energy: -22.882
flat angles C4'-P-C4' energy: -26.308
flat angles P-C4'-P energy: -20.530
tors. eta vs tors. theta energy: -48.162
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: 9, replica: 2
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -491.739205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.739205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.925659 (E_RNA)
where:
Base-Base interactions energy: -350.921
where: short stacking energy: -141.423
Base-Backbone interact. energy: -0.130
local terms energy: -141.874095
where:
bonds (distance) C4'-P energy: -23.211
bonds (distance) P-C4' energy: -20.904
flat angles C4'-P-C4' energy: -29.368
flat angles P-C4'-P energy: -20.590
tors. eta vs tors. theta energy: -47.800
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -350.059533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.059533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.470837 (E_RNA)
where:
Base-Base interactions energy: -258.923
where: short stacking energy: -98.848
Base-Backbone interact. energy: -1.006
local terms energy: -104.541978
where:
bonds (distance) C4'-P energy: -16.781
bonds (distance) P-C4' energy: -24.965
flat angles C4'-P-C4' energy: -20.779
flat angles P-C4'-P energy: -14.238
tors. eta vs tors. theta energy: -27.778
Dist. restrs. and SS energy: 14.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -553.074306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.074306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.188747 (E_RNA)
where:
Base-Base interactions energy: -404.204
where: short stacking energy: -156.052
Base-Backbone interact. energy: -0.000
local terms energy: -148.984378
where:
bonds (distance) C4'-P energy: -25.825
bonds (distance) P-C4' energy: -27.205
flat angles C4'-P-C4' energy: -26.420
flat angles P-C4'-P energy: -23.911
tors. eta vs tors. theta energy: -45.623
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: 389
Temperature: 0.950000
Total energy: -546.458699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.458699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.567334 (E_RNA)
where:
Base-Base interactions energy: -391.372
where: short stacking energy: -154.556
Base-Backbone interact. energy: -0.305
local terms energy: -154.924089
where:
bonds (distance) C4'-P energy: -25.789
bonds (distance) P-C4' energy: -25.532
flat angles C4'-P-C4' energy: -31.513
flat angles P-C4'-P energy: -21.947
tors. eta vs tors. theta energy: -50.143
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -552.743842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.743842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.881040 (E_RNA)
where:
Base-Base interactions energy: -396.388
where: short stacking energy: -152.517
Base-Backbone interact. energy: -0.001
local terms energy: -156.492933
where:
bonds (distance) C4'-P energy: -28.014
bonds (distance) P-C4' energy: -27.415
flat angles C4'-P-C4' energy: -30.539
flat angles P-C4'-P energy: -20.739
tors. eta vs tors. theta energy: -49.786
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: 4, replica: 5
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -516.916218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.916218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.077999 (E_RNA)
where:
Base-Base interactions energy: -361.700
where: short stacking energy: -134.589
Base-Backbone interact. energy: -0.631
local terms energy: -154.746953
where:
bonds (distance) C4'-P energy: -26.540
bonds (distance) P-C4' energy: -30.805
flat angles C4'-P-C4' energy: -33.635
flat angles P-C4'-P energy: -20.365
tors. eta vs tors. theta energy: -43.402
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: 5, replica: 6
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -534.851985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.851985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.347980 (E_RNA)
where:
Base-Base interactions energy: -378.553
where: short stacking energy: -145.135
Base-Backbone interact. energy: -0.049
local terms energy: -156.746560
where:
bonds (distance) C4'-P energy: -28.789
bonds (distance) P-C4' energy: -32.223
flat angles C4'-P-C4' energy: -27.441
flat angles P-C4'-P energy: -22.278
tors. eta vs tors. theta energy: -46.016
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -522.406761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.406761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.018401 (E_RNA)
where:
Base-Base interactions energy: -367.266
where: short stacking energy: -141.230
Base-Backbone interact. energy: -0.038
local terms energy: -155.715158
where:
bonds (distance) C4'-P energy: -28.565
bonds (distance) P-C4' energy: -30.267
flat angles C4'-P-C4' energy: -26.252
flat angles P-C4'-P energy: -22.810
tors. eta vs tors. theta energy: -47.821
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: 10
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -504.457843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.457843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.947145 (E_RNA)
where:
Base-Base interactions energy: -364.176
where: short stacking energy: -142.373
Base-Backbone interact. energy: -0.002
local terms energy: -141.978422
where:
bonds (distance) C4'-P energy: -18.240
bonds (distance) P-C4' energy: -26.239
flat angles C4'-P-C4' energy: -33.964
flat angles P-C4'-P energy: -18.475
tors. eta vs tors. theta energy: -45.060
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -506.217450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.217450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.592433 (E_RNA)
where:
Base-Base interactions energy: -366.202
where: short stacking energy: -137.827
Base-Backbone interact. energy: -0.523
local terms energy: -139.867931
where:
bonds (distance) C4'-P energy: -21.662
bonds (distance) P-C4' energy: -28.715
flat angles C4'-P-C4' energy: -26.611
flat angles P-C4'-P energy: -17.981
tors. eta vs tors. theta energy: -44.899
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: 9, replica: 7
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -481.876726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.876726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.141550 (E_RNA)
where:
Base-Base interactions energy: -358.339
where: short stacking energy: -134.627
Base-Backbone interact. energy: -0.084
local terms energy: -124.378446
where:
bonds (distance) C4'-P energy: -18.982
bonds (distance) P-C4' energy: -23.503
flat angles C4'-P-C4' energy: -26.038
flat angles P-C4'-P energy: -17.631
tors. eta vs tors. theta energy: -38.225
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -361.881577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.881577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.031031 (E_RNA)
where:
Base-Base interactions energy: -260.395
where: short stacking energy: -86.075
Base-Backbone interact. energy: -0.519
local terms energy: -106.116835
where:
bonds (distance) C4'-P energy: -20.974
bonds (distance) P-C4' energy: -23.453
flat angles C4'-P-C4' energy: -23.379
flat angles P-C4'-P energy: -16.409
tors. eta vs tors. theta energy: -21.902
Dist. restrs. and SS energy: 5.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -552.007964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.007964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.143222 (E_RNA)
where:
Base-Base interactions energy: -397.351
where: short stacking energy: -153.418
Base-Backbone interact. energy: -0.575
local terms energy: -154.217401
where:
bonds (distance) C4'-P energy: -23.842
bonds (distance) P-C4' energy: -25.155
flat angles C4'-P-C4' energy: -30.095
flat angles P-C4'-P energy: -25.976
tors. eta vs tors. theta energy: -49.149
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: 8
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -540.501267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.501267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.836562 (E_RNA)
where:
Base-Base interactions energy: -378.651
where: short stacking energy: -148.803
Base-Backbone interact. energy: -0.066
local terms energy: -162.197007
where:
bonds (distance) C4'-P energy: -29.086
bonds (distance) P-C4' energy: -29.440
flat angles C4'-P-C4' energy: -33.861
flat angles P-C4'-P energy: -24.280
tors. eta vs tors. theta energy: -45.529
Dist. restrs. and SS energy: 0.335 (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: 5
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -538.363863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.363863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.489847 (E_RNA)
where:
Base-Base interactions energy: -390.645
where: short stacking energy: -150.526
Base-Backbone interact. energy: -0.009
local terms energy: -147.836124
where:
bonds (distance) C4'-P energy: -24.068
bonds (distance) P-C4' energy: -29.477
flat angles C4'-P-C4' energy: -28.182
flat angles P-C4'-P energy: -19.106
tors. eta vs tors. theta energy: -47.003
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: 4, replica: 4
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -530.555244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.555244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.883096 (E_RNA)
where:
Base-Base interactions energy: -381.259
where: short stacking energy: -149.575
Base-Backbone interact. energy: -0.004
local terms energy: -149.619851
where:
bonds (distance) C4'-P energy: -20.054
bonds (distance) P-C4' energy: -29.291
flat angles C4'-P-C4' energy: -33.755
flat angles P-C4'-P energy: -21.414
tors. eta vs tors. theta energy: -45.106
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -515.834629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.834629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.215254 (E_RNA)
where:
Base-Base interactions energy: -359.128
where: short stacking energy: -138.392
Base-Backbone interact. energy: -0.182
local terms energy: -156.905056
where:
bonds (distance) C4'-P energy: -26.768
bonds (distance) P-C4' energy: -32.105
flat angles C4'-P-C4' energy: -30.355
flat angles P-C4'-P energy: -25.760
tors. eta vs tors. theta energy: -41.917
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -523.306053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.306053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.513776 (E_RNA)
where:
Base-Base interactions energy: -377.168
where: short stacking energy: -149.378
Base-Backbone interact. energy: 0.169
local terms energy: -146.514596
where:
bonds (distance) C4'-P energy: -23.334
bonds (distance) P-C4' energy: -27.219
flat angles C4'-P-C4' energy: -23.308
flat angles P-C4'-P energy: -23.553
tors. eta vs tors. theta energy: -49.100
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: 2
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -502.301882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.301882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.684154 (E_RNA)
where:
Base-Base interactions energy: -367.553
where: short stacking energy: -140.932
Base-Backbone interact. energy: -0.001
local terms energy: -135.130626
where:
bonds (distance) C4'-P energy: -22.014
bonds (distance) P-C4' energy: -20.495
flat angles C4'-P-C4' energy: -24.502
flat angles P-C4'-P energy: -21.199
tors. eta vs tors. theta energy: -46.920
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: 10
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -489.936248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.936248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.173820 (E_RNA)
where:
Base-Base interactions energy: -357.567
where: short stacking energy: -132.714
Base-Backbone interact. energy: -0.107
local terms energy: -132.499511
where:
bonds (distance) C4'-P energy: -25.615
bonds (distance) P-C4' energy: -19.177
flat angles C4'-P-C4' energy: -28.004
flat angles P-C4'-P energy: -17.781
tors. eta vs tors. theta energy: -41.923
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: 9, replica: 7
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -498.924192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.924192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.988548 (E_RNA)
where:
Base-Base interactions energy: -350.671
where: short stacking energy: -128.941
Base-Backbone interact. energy: -0.003
local terms energy: -148.314591
where:
bonds (distance) C4'-P energy: -25.732
bonds (distance) P-C4' energy: -32.683
flat angles C4'-P-C4' energy: -29.641
flat angles P-C4'-P energy: -19.893
tors. eta vs tors. theta energy: -40.365
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -412.343608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.343608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.559281 (E_RNA)
where:
Base-Base interactions energy: -285.328
where: short stacking energy: -107.355
Base-Backbone interact. energy: -0.472
local terms energy: -131.759633
where:
bonds (distance) C4'-P energy: -20.501
bonds (distance) P-C4' energy: -30.279
flat angles C4'-P-C4' energy: -24.575
flat angles P-C4'-P energy: -24.426
tors. eta vs tors. theta energy: -31.979
Dist. restrs. and SS energy: 5.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -558.636285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.636285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.798559 (E_RNA)
where:
Base-Base interactions energy: -403.934
where: short stacking energy: -155.073
Base-Backbone interact. energy: -0.000
local terms energy: -154.864413
where:
bonds (distance) C4'-P energy: -23.403
bonds (distance) P-C4' energy: -30.034
flat angles C4'-P-C4' energy: -29.818
flat angles P-C4'-P energy: -23.954
tors. eta vs tors. theta energy: -47.655
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: 391
Temperature: 0.950000
Total energy: -552.038589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.038589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.500268 (E_RNA)
where:
Base-Base interactions energy: -387.491
where: short stacking energy: -154.698
Base-Backbone interact. energy: -0.289
local terms energy: -164.719678
where:
bonds (distance) C4'-P energy: -29.017
bonds (distance) P-C4' energy: -33.465
flat angles C4'-P-C4' energy: -34.601
flat angles P-C4'-P energy: -21.739
tors. eta vs tors. theta energy: -45.898
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: 3, replica: 8
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -531.608710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.608710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.672871 (E_RNA)
where:
Base-Base interactions energy: -375.669
where: short stacking energy: -147.426
Base-Backbone interact. energy: -0.012
local terms energy: -156.405604
where:
bonds (distance) C4'-P energy: -27.312
bonds (distance) P-C4' energy: -26.315
flat angles C4'-P-C4' energy: -32.941
flat angles P-C4'-P energy: -22.563
tors. eta vs tors. theta energy: -47.274
Dist. restrs. and SS energy: 0.064 (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: 1
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -537.321218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.321218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.457421 (E_RNA)
where:
Base-Base interactions energy: -376.046
where: short stacking energy: -145.954
Base-Backbone interact. energy: -0.655
local terms energy: -160.756664
where:
bonds (distance) C4'-P energy: -21.918
bonds (distance) P-C4' energy: -32.659
flat angles C4'-P-C4' energy: -32.529
flat angles P-C4'-P energy: -28.483
tors. eta vs tors. theta energy: -45.168
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: 5, replica: 4
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -520.491086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.491086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.745148 (E_RNA)
where:
Base-Base interactions energy: -371.742
where: short stacking energy: -140.633
Base-Backbone interact. energy: -0.004
local terms energy: -148.999500
where:
bonds (distance) C4'-P energy: -25.940
bonds (distance) P-C4' energy: -24.469
flat angles C4'-P-C4' energy: -28.481
flat angles P-C4'-P energy: -23.928
tors. eta vs tors. theta energy: -46.181
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: 6
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -525.201054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.201054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.699045 (E_RNA)
where:
Base-Base interactions energy: -379.758
where: short stacking energy: -147.313
Base-Backbone interact. energy: -0.485
local terms energy: -147.247337
where:
bonds (distance) C4'-P energy: -24.412
bonds (distance) P-C4' energy: -20.428
flat angles C4'-P-C4' energy: -30.266
flat angles P-C4'-P energy: -26.040
tors. eta vs tors. theta energy: -46.101
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -507.274170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.274170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.428961 (E_RNA)
where:
Base-Base interactions energy: -375.141
where: short stacking energy: -145.466
Base-Backbone interact. energy: -0.006
local terms energy: -132.398582
where:
bonds (distance) C4'-P energy: -18.923
bonds (distance) P-C4' energy: -20.873
flat angles C4'-P-C4' energy: -28.396
flat angles P-C4'-P energy: -18.605
tors. eta vs tors. theta energy: -45.600
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -484.808053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.808053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.043519 (E_RNA)
where:
Base-Base interactions energy: -365.702
where: short stacking energy: -135.188
Base-Backbone interact. energy: -0.094
local terms energy: -119.247666
where:
bonds (distance) C4'-P energy: -24.534
bonds (distance) P-C4' energy: -12.115
flat angles C4'-P-C4' energy: -27.032
flat angles P-C4'-P energy: -15.030
tors. eta vs tors. theta energy: -40.537
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: 7
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -482.771803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.771803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.999962 (E_RNA)
where:
Base-Base interactions energy: -349.136
where: short stacking energy: -129.987
Base-Backbone interact. energy: -0.077
local terms energy: -133.786909
where:
bonds (distance) C4'-P energy: -21.057
bonds (distance) P-C4' energy: -27.673
flat angles C4'-P-C4' energy: -25.058
flat angles P-C4'-P energy: -17.926
tors. eta vs tors. theta energy: -42.073
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -446.820378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.820378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.135136 (E_RNA)
where:
Base-Base interactions energy: -332.200
where: short stacking energy: -123.679
Base-Backbone interact. energy: -0.807
local terms energy: -114.128707
where:
bonds (distance) C4'-P energy: -19.577
bonds (distance) P-C4' energy: -28.358
flat angles C4'-P-C4' energy: -14.710
flat angles P-C4'-P energy: -16.642
tors. eta vs tors. theta energy: -34.841
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: 1, replica: 3
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -560.699644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.699644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.877830 (E_RNA)
where:
Base-Base interactions energy: -395.406
where: short stacking energy: -155.209
Base-Backbone interact. energy: -0.005
local terms energy: -165.834337
where:
bonds (distance) C4'-P energy: -27.770
bonds (distance) P-C4' energy: -30.641
flat angles C4'-P-C4' energy: -32.178
flat angles P-C4'-P energy: -25.624
tors. eta vs tors. theta energy: -49.622
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -546.377308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.377308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.858996 (E_RNA)
where:
Base-Base interactions energy: -390.829
where: short stacking energy: -150.477
Base-Backbone interact. energy: -0.311
local terms energy: -156.965853
where:
bonds (distance) C4'-P energy: -25.635
bonds (distance) P-C4' energy: -27.729
flat angles C4'-P-C4' energy: -31.774
flat angles P-C4'-P energy: -25.381
tors. eta vs tors. theta energy: -46.446
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -532.304379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.304379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.823925 (E_RNA)
where:
Base-Base interactions energy: -375.687
where: short stacking energy: -148.840
Base-Backbone interact. energy: -0.013
local terms energy: -157.124390
where:
bonds (distance) C4'-P energy: -27.602
bonds (distance) P-C4' energy: -26.711
flat angles C4'-P-C4' energy: -32.334
flat angles P-C4'-P energy: -25.106
tors. eta vs tors. theta energy: -45.371
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: 8
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -527.500932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.500932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.876437 (E_RNA)
where:
Base-Base interactions energy: -374.186
where: short stacking energy: -139.335
Base-Backbone interact. energy: -0.003
local terms energy: -153.687970
where:
bonds (distance) C4'-P energy: -24.882
bonds (distance) P-C4' energy: -27.289
flat angles C4'-P-C4' energy: -30.811
flat angles P-C4'-P energy: -25.777
tors. eta vs tors. theta energy: -44.929
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: 6
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -526.282833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.282833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.836655 (E_RNA)
where:
Base-Base interactions energy: -371.955
where: short stacking energy: -143.549
Base-Backbone interact. energy: -0.555
local terms energy: -154.326799
where:
bonds (distance) C4'-P energy: -25.558
bonds (distance) P-C4' energy: -29.482
flat angles C4'-P-C4' energy: -33.377
flat angles P-C4'-P energy: -22.341
tors. eta vs tors. theta energy: -43.569
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: 4
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -511.561999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.561999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.689508 (E_RNA)
where:
Base-Base interactions energy: -368.222
where: short stacking energy: -134.854
Base-Backbone interact. energy: -0.002
local terms energy: -143.670021
where:
bonds (distance) C4'-P energy: -24.174
bonds (distance) P-C4' energy: -21.731
flat angles C4'-P-C4' energy: -32.399
flat angles P-C4'-P energy: -23.570
tors. eta vs tors. theta energy: -41.795
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -502.639183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.639183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.708713 (E_RNA)
where:
Base-Base interactions energy: -358.163
where: short stacking energy: -131.198
Base-Backbone interact. energy: -0.003
local terms energy: -144.542418
where:
bonds (distance) C4'-P energy: -17.660
bonds (distance) P-C4' energy: -26.031
flat angles C4'-P-C4' energy: -34.224
flat angles P-C4'-P energy: -24.397
tors. eta vs tors. theta energy: -42.230
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -495.541654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.541654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.104513 (E_RNA)
where:
Base-Base interactions energy: -355.051
where: short stacking energy: -138.965
Base-Backbone interact. energy: -0.001
local terms energy: -141.204428
where:
bonds (distance) C4'-P energy: -28.977
bonds (distance) P-C4' energy: -23.764
flat angles C4'-P-C4' energy: -24.819
flat angles P-C4'-P energy: -19.194
tors. eta vs tors. theta energy: -44.450
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -483.710559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.710559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.338750 (E_RNA)
where:
Base-Base interactions energy: -357.616
where: short stacking energy: -137.577
Base-Backbone interact. energy: -0.043
local terms energy: -127.239195
where:
bonds (distance) C4'-P energy: -25.041
bonds (distance) P-C4' energy: -18.093
flat angles C4'-P-C4' energy: -21.098
flat angles P-C4'-P energy: -19.958
tors. eta vs tors. theta energy: -43.048
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -410.741469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.741469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.117981 (E_RNA)
where:
Base-Base interactions energy: -299.795
where: short stacking energy: -101.127
Base-Backbone interact. energy: -0.997
local terms energy: -112.693226
where:
bonds (distance) C4'-P energy: -17.601
bonds (distance) P-C4' energy: -27.723
flat angles C4'-P-C4' energy: -24.824
flat angles P-C4'-P energy: -13.140
tors. eta vs tors. theta energy: -29.405
Dist. restrs. and SS energy: 1.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -551.743210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.743210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.016599 (E_RNA)
where:
Base-Base interactions energy: -388.950
where: short stacking energy: -159.264
Base-Backbone interact. energy: -0.129
local terms energy: -163.086850
where:
bonds (distance) C4'-P energy: -25.684
bonds (distance) P-C4' energy: -27.463
flat angles C4'-P-C4' energy: -34.667
flat angles P-C4'-P energy: -26.785
tors. eta vs tors. theta energy: -48.488
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -540.076144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.076144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.149615 (E_RNA)
where:
Base-Base interactions energy: -391.309
where: short stacking energy: -155.354
Base-Backbone interact. energy: -0.239
local terms energy: -148.601577
where:
bonds (distance) C4'-P energy: -17.650
bonds (distance) P-C4' energy: -30.902
flat angles C4'-P-C4' energy: -29.277
flat angles P-C4'-P energy: -22.486
tors. eta vs tors. theta energy: -48.287
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -539.380397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.380397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.564518 (E_RNA)
where:
Base-Base interactions energy: -389.008
where: short stacking energy: -150.513
Base-Backbone interact. energy: -0.085
local terms energy: -150.471600
where:
bonds (distance) C4'-P energy: -26.215
bonds (distance) P-C4' energy: -23.694
flat angles C4'-P-C4' energy: -29.689
flat angles P-C4'-P energy: -21.337
tors. eta vs tors. theta energy: -49.538
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: 4, replica: 6
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -536.968392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.968392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.368893 (E_RNA)
where:
Base-Base interactions energy: -384.913
where: short stacking energy: -147.710
Base-Backbone interact. energy: -0.123
local terms energy: -152.577234
where:
bonds (distance) C4'-P energy: -26.009
bonds (distance) P-C4' energy: -18.665
flat angles C4'-P-C4' energy: -34.569
flat angles P-C4'-P energy: -24.840
tors. eta vs tors. theta energy: -48.493
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -527.279324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.279324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.529393 (E_RNA)
where:
Base-Base interactions energy: -370.732
where: short stacking energy: -141.289
Base-Backbone interact. energy: -0.332
local terms energy: -156.465295
where:
bonds (distance) C4'-P energy: -27.104
bonds (distance) P-C4' energy: -29.244
flat angles C4'-P-C4' energy: -29.701
flat angles P-C4'-P energy: -24.969
tors. eta vs tors. theta energy: -45.448
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: 393
Temperature: 1.150000
Total energy: -520.265997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.265997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.456250 (E_RNA)
where:
Base-Base interactions energy: -372.025
where: short stacking energy: -137.425
Base-Backbone interact. energy: -0.047
local terms energy: -150.160989
where:
bonds (distance) C4'-P energy: -22.558
bonds (distance) P-C4' energy: -29.052
flat angles C4'-P-C4' energy: -33.029
flat angles P-C4'-P energy: -21.420
tors. eta vs tors. theta energy: -44.102
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -508.787459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.787459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.384562 (E_RNA)
where:
Base-Base interactions energy: -365.308
where: short stacking energy: -145.792
Base-Backbone interact. energy: -0.595
local terms energy: -143.480900
where:
bonds (distance) C4'-P energy: -13.621
bonds (distance) P-C4' energy: -28.909
flat angles C4'-P-C4' energy: -28.543
flat angles P-C4'-P energy: -23.566
tors. eta vs tors. theta energy: -48.841
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: 393
Temperature: 1.250000
Total energy: -486.208507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.208507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.675421 (E_RNA)
where:
Base-Base interactions energy: -362.302
where: short stacking energy: -137.467
Base-Backbone interact. energy: -0.188
local terms energy: -124.678964
where:
bonds (distance) C4'-P energy: -19.699
bonds (distance) P-C4' energy: -20.219
flat angles C4'-P-C4' energy: -29.115
flat angles P-C4'-P energy: -13.045
tors. eta vs tors. theta energy: -42.601
Dist. restrs. and SS energy: 0.467 (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: 2
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -467.489120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.489120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.215941 (E_RNA)
where:
Base-Base interactions energy: -340.048
where: short stacking energy: -124.588
Base-Backbone interact. energy: -0.824
local terms energy: -127.343985
where:
bonds (distance) C4'-P energy: -25.667
bonds (distance) P-C4' energy: -21.725
flat angles C4'-P-C4' energy: -24.382
flat angles P-C4'-P energy: -13.690
tors. eta vs tors. theta energy: -41.880
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: 10, replica: 9
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -442.692079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.692079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.703122 (E_RNA)
where:
Base-Base interactions energy: -323.661
where: short stacking energy: -111.020
Base-Backbone interact. energy: -0.435
local terms energy: -121.053673
where:
bonds (distance) C4'-P energy: -29.646
bonds (distance) P-C4' energy: -22.633
flat angles C4'-P-C4' energy: -17.613
flat angles P-C4'-P energy: -16.265
tors. eta vs tors. theta energy: -34.897
Dist. restrs. and SS energy: 2.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -563.151899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.151899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.499835 (E_RNA)
where:
Base-Base interactions energy: -400.483
where: short stacking energy: -157.335
Base-Backbone interact. energy: -0.239
local terms energy: -162.988541
where:
bonds (distance) C4'-P energy: -29.184
bonds (distance) P-C4' energy: -29.852
flat angles C4'-P-C4' energy: -29.947
flat angles P-C4'-P energy: -23.760
tors. eta vs tors. theta energy: -50.245
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -547.152357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.152357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.325475 (E_RNA)
where:
Base-Base interactions energy: -387.469
where: short stacking energy: -146.463
Base-Backbone interact. energy: -0.239
local terms energy: -159.617204
where:
bonds (distance) C4'-P energy: -29.666
bonds (distance) P-C4' energy: -31.338
flat angles C4'-P-C4' energy: -28.735
flat angles P-C4'-P energy: -20.685
tors. eta vs tors. theta energy: -49.193
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: 3, replica: 6
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -541.283607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.283607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.400232 (E_RNA)
where:
Base-Base interactions energy: -384.226
where: short stacking energy: -148.660
Base-Backbone interact. energy: -0.005
local terms energy: -157.551750
where:
bonds (distance) C4'-P energy: -27.640
bonds (distance) P-C4' energy: -27.515
flat angles C4'-P-C4' energy: -31.974
flat angles P-C4'-P energy: -22.037
tors. eta vs tors. theta energy: -48.385
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -527.196396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.196396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.451391 (E_RNA)
where:
Base-Base interactions energy: -378.551
where: short stacking energy: -141.149
Base-Backbone interact. energy: -0.039
local terms energy: -148.861863
where:
bonds (distance) C4'-P energy: -28.494
bonds (distance) P-C4' energy: -26.934
flat angles C4'-P-C4' energy: -27.565
flat angles P-C4'-P energy: -21.037
tors. eta vs tors. theta energy: -44.832
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -521.988580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.988580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.246116 (E_RNA)
where:
Base-Base interactions energy: -380.860
where: short stacking energy: -147.678
Base-Backbone interact. energy: -0.294
local terms energy: -141.091511
where:
bonds (distance) C4'-P energy: -23.701
bonds (distance) P-C4' energy: -17.769
flat angles C4'-P-C4' energy: -29.325
flat angles P-C4'-P energy: -24.087
tors. eta vs tors. theta energy: -46.209
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: 6, replica: 10
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -494.314479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.314479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.594709 (E_RNA)
where:
Base-Base interactions energy: -351.733
where: short stacking energy: -131.628
Base-Backbone interact. energy: -0.401
local terms energy: -142.460672
where:
bonds (distance) C4'-P energy: -26.477
bonds (distance) P-C4' energy: -26.391
flat angles C4'-P-C4' energy: -29.060
flat angles P-C4'-P energy: -20.126
tors. eta vs tors. theta energy: -40.406
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: 7, replica: 4
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -512.349580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.349580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.657668 (E_RNA)
where:
Base-Base interactions energy: -370.466
where: short stacking energy: -141.773
Base-Backbone interact. energy: 0.249
local terms energy: -142.440339
where:
bonds (distance) C4'-P energy: -19.680
bonds (distance) P-C4' energy: -24.302
flat angles C4'-P-C4' energy: -31.189
flat angles P-C4'-P energy: -19.787
tors. eta vs tors. theta energy: -47.483
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: 7
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -492.428420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.428420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.606714 (E_RNA)
where:
Base-Base interactions energy: -355.200
where: short stacking energy: -132.883
Base-Backbone interact. energy: -0.027
local terms energy: -137.380263
where:
bonds (distance) C4'-P energy: -17.429
bonds (distance) P-C4' energy: -29.256
flat angles C4'-P-C4' energy: -27.748
flat angles P-C4'-P energy: -21.855
tors. eta vs tors. theta energy: -41.092
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: 9, replica: 2
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -469.138244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.138244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.782833 (E_RNA)
where:
Base-Base interactions energy: -346.741
where: short stacking energy: -133.020
Base-Backbone interact. energy: -0.002
local terms energy: -124.040563
where:
bonds (distance) C4'-P energy: -22.459
bonds (distance) P-C4' energy: -11.876
flat angles C4'-P-C4' energy: -27.465
flat angles P-C4'-P energy: -23.622
tors. eta vs tors. theta energy: -38.618
Dist. restrs. and SS energy: 1.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -436.205073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.205073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.151010 (E_RNA)
where:
Base-Base interactions energy: -311.108
where: short stacking energy: -112.941
Base-Backbone interact. energy: -0.092
local terms energy: -125.950878
where:
bonds (distance) C4'-P energy: -17.461
bonds (distance) P-C4' energy: -30.066
flat angles C4'-P-C4' energy: -21.801
flat angles P-C4'-P energy: -16.537
tors. eta vs tors. theta energy: -40.086
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: 1, replica: 5
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -565.980032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.980032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.043425 (E_RNA)
where:
Base-Base interactions energy: -392.836
where: short stacking energy: -151.468
Base-Backbone interact. energy: -0.673
local terms energy: -172.534358
where:
bonds (distance) C4'-P energy: -29.194
bonds (distance) P-C4' energy: -29.740
flat angles C4'-P-C4' energy: -34.758
flat angles P-C4'-P energy: -28.339
tors. eta vs tors. theta energy: -50.504
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: 2, replica: 6
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -566.732123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.732123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.911891 (E_RNA)
where:
Base-Base interactions energy: -398.689
where: short stacking energy: -157.200
Base-Backbone interact. energy: -0.046
local terms energy: -168.176260
where:
bonds (distance) C4'-P energy: -29.939
bonds (distance) P-C4' energy: -26.930
flat angles C4'-P-C4' energy: -36.944
flat angles P-C4'-P energy: -23.260
tors. eta vs tors. theta energy: -51.104
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: 3, replica: 3
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -539.578644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.578644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.920802 (E_RNA)
where:
Base-Base interactions energy: -387.057
where: short stacking energy: -153.455
Base-Backbone interact. energy: -1.231
local terms energy: -151.633116
where:
bonds (distance) C4'-P energy: -23.014
bonds (distance) P-C4' energy: -25.081
flat angles C4'-P-C4' energy: -31.980
flat angles P-C4'-P energy: -24.072
tors. eta vs tors. theta energy: -47.486
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: 4, replica: 1
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -523.833181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.833181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.125075 (E_RNA)
where:
Base-Base interactions energy: -373.595
where: short stacking energy: -144.415
Base-Backbone interact. energy: -0.179
local terms energy: -150.350769
where:
bonds (distance) C4'-P energy: -28.367
bonds (distance) P-C4' energy: -27.244
flat angles C4'-P-C4' energy: -30.113
flat angles P-C4'-P energy: -21.327
tors. eta vs tors. theta energy: -43.299
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -517.796967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.796967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.374000 (E_RNA)
where:
Base-Base interactions energy: -369.385
where: short stacking energy: -140.214
Base-Backbone interact. energy: -0.213
local terms energy: -148.906355
where:
bonds (distance) C4'-P energy: -31.265
bonds (distance) P-C4' energy: -22.041
flat angles C4'-P-C4' energy: -29.026
flat angles P-C4'-P energy: -24.540
tors. eta vs tors. theta energy: -42.034
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -522.817171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.817171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.424237 (E_RNA)
where:
Base-Base interactions energy: -380.814
where: short stacking energy: -148.550
Base-Backbone interact. energy: -0.049
local terms energy: -142.561768
where:
bonds (distance) C4'-P energy: -26.507
bonds (distance) P-C4' energy: -19.770
flat angles C4'-P-C4' energy: -27.218
flat angles P-C4'-P energy: -24.225
tors. eta vs tors. theta energy: -44.841
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: 7, replica: 10
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -494.144033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.144033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.388843 (E_RNA)
where:
Base-Base interactions energy: -365.484
where: short stacking energy: -132.699
Base-Backbone interact. energy: -0.001
local terms energy: -129.298146
where:
bonds (distance) C4'-P energy: -18.963
bonds (distance) P-C4' energy: -18.250
flat angles C4'-P-C4' energy: -31.428
flat angles P-C4'-P energy: -21.781
tors. eta vs tors. theta energy: -38.876
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -482.583130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.583130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.735855 (E_RNA)
where:
Base-Base interactions energy: -368.200
where: short stacking energy: -138.414
Base-Backbone interact. energy: 0.294
local terms energy: -114.830671
where:
bonds (distance) C4'-P energy: -14.969
bonds (distance) P-C4' energy: -16.698
flat angles C4'-P-C4' energy: -24.766
flat angles P-C4'-P energy: -16.985
tors. eta vs tors. theta energy: -41.412
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: 9, replica: 2
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -471.681339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.681339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.538340 (E_RNA)
where:
Base-Base interactions energy: -335.988
where: short stacking energy: -127.243
Base-Backbone interact. energy: -0.093
local terms energy: -137.144909
where:
bonds (distance) C4'-P energy: -26.813
bonds (distance) P-C4' energy: -26.164
flat angles C4'-P-C4' energy: -29.186
flat angles P-C4'-P energy: -19.853
tors. eta vs tors. theta energy: -35.129
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -427.801466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.801466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.606774 (E_RNA)
where:
Base-Base interactions energy: -319.593
where: short stacking energy: -119.908
Base-Backbone interact. energy: -0.680
local terms energy: -108.334530
where:
bonds (distance) C4'-P energy: -18.692
bonds (distance) P-C4' energy: -23.321
flat angles C4'-P-C4' energy: -15.394
flat angles P-C4'-P energy: -14.206
tors. eta vs tors. theta energy: -36.720
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: 1, replica: 5
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -556.393275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.393275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.561122 (E_RNA)
where:
Base-Base interactions energy: -393.135
where: short stacking energy: -152.449
Base-Backbone interact. energy: -0.006
local terms energy: -163.541185
where:
bonds (distance) C4'-P energy: -30.362
bonds (distance) P-C4' energy: -30.045
flat angles C4'-P-C4' energy: -31.788
flat angles P-C4'-P energy: -22.946
tors. eta vs tors. theta energy: -48.400
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -551.776671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.776671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.976379 (E_RNA)
where:
Base-Base interactions energy: -394.960
where: short stacking energy: -154.094
Base-Backbone interact. energy: -0.004
local terms energy: -157.012129
where:
bonds (distance) C4'-P energy: -27.866
bonds (distance) P-C4' energy: -26.173
flat angles C4'-P-C4' energy: -34.139
flat angles P-C4'-P energy: -20.804
tors. eta vs tors. theta energy: -48.032
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: 3
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -540.472203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.472203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.843522 (E_RNA)
where:
Base-Base interactions energy: -379.929
where: short stacking energy: -150.837
Base-Backbone interact. energy: -0.005
local terms energy: -160.908874
where:
bonds (distance) C4'-P energy: -27.566
bonds (distance) P-C4' energy: -30.120
flat angles C4'-P-C4' energy: -32.974
flat angles P-C4'-P energy: -21.285
tors. eta vs tors. theta energy: -48.964
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: 1
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -524.812750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.812750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.212040 (E_RNA)
where:
Base-Base interactions energy: -381.643
where: short stacking energy: -143.550
Base-Backbone interact. energy: -0.033
local terms energy: -146.462363
where:
bonds (distance) C4'-P energy: -28.409
bonds (distance) P-C4' energy: -20.113
flat angles C4'-P-C4' energy: -30.230
flat angles P-C4'-P energy: -22.830
tors. eta vs tors. theta energy: -44.881
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.926 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -517.086929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.086929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.701269 (E_RNA)
where:
Base-Base interactions energy: -369.096
where: short stacking energy: -140.552
Base-Backbone interact. energy: -0.025
local terms energy: -148.580143
where:
bonds (distance) C4'-P energy: -22.645
bonds (distance) P-C4' energy: -28.188
flat angles C4'-P-C4' energy: -29.873
flat angles P-C4'-P energy: -25.777
tors. eta vs tors. theta energy: -42.096
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: 6, replica: 8
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -523.696469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.696469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.066451 (E_RNA)
where:
Base-Base interactions energy: -374.151
where: short stacking energy: -142.279
Base-Backbone interact. energy: -0.003
local terms energy: -149.911906
where:
bonds (distance) C4'-P energy: -24.861
bonds (distance) P-C4' energy: -29.198
flat angles C4'-P-C4' energy: -28.223
flat angles P-C4'-P energy: -22.937
tors. eta vs tors. theta energy: -44.693
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: 7
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -499.245680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.245680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.879826 (E_RNA)
where:
Base-Base interactions energy: -355.220
where: short stacking energy: -135.459
Base-Backbone interact. energy: -0.070
local terms energy: -144.589675
where:
bonds (distance) C4'-P energy: -24.638
bonds (distance) P-C4' energy: -26.832
flat angles C4'-P-C4' energy: -28.825
flat angles P-C4'-P energy: -22.559
tors. eta vs tors. theta energy: -41.736
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: 8, replica: 10
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -475.338920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.338920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.578398 (E_RNA)
where:
Base-Base interactions energy: -339.586
where: short stacking energy: -125.073
Base-Backbone interact. energy: -0.003
local terms energy: -138.413036
where:
bonds (distance) C4'-P energy: -25.933
bonds (distance) P-C4' energy: -29.568
flat angles C4'-P-C4' energy: -22.902
flat angles P-C4'-P energy: -20.291
tors. eta vs tors. theta energy: -39.720
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.424 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -459.921600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.921600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.756376 (E_RNA)
where:
Base-Base interactions energy: -333.322
where: short stacking energy: -121.024
Base-Backbone interact. energy: 0.737
local terms energy: -128.171801
where:
bonds (distance) C4'-P energy: -24.892
bonds (distance) P-C4' energy: -21.633
flat angles C4'-P-C4' energy: -27.041
flat angles P-C4'-P energy: -16.533
tors. eta vs tors. theta energy: -38.072
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -474.173286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.173286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.739388 (E_RNA)
where:
Base-Base interactions energy: -339.308
where: short stacking energy: -135.188
Base-Backbone interact. energy: 0.109
local terms energy: -135.887390
where:
bonds (distance) C4'-P energy: -21.374
bonds (distance) P-C4' energy: -28.590
flat angles C4'-P-C4' energy: -26.389
flat angles P-C4'-P energy: -17.403
tors. eta vs tors. theta energy: -42.132
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -562.071833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.071833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.415411 (E_RNA)
where:
Base-Base interactions energy: -405.248
where: short stacking energy: -159.096
Base-Backbone interact. energy: -0.047
local terms energy: -157.120246
where:
bonds (distance) C4'-P energy: -27.145
bonds (distance) P-C4' energy: -27.993
flat angles C4'-P-C4' energy: -31.702
flat angles P-C4'-P energy: -21.384
tors. eta vs tors. theta energy: -48.896
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: 2, replica: 6
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -553.611104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.611104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.656985 (E_RNA)
where:
Base-Base interactions energy: -388.687
where: short stacking energy: -152.046
Base-Backbone interact. energy: -0.002
local terms energy: -164.968017
where:
bonds (distance) C4'-P energy: -29.689
bonds (distance) P-C4' energy: -27.207
flat angles C4'-P-C4' energy: -33.985
flat angles P-C4'-P energy: -24.522
tors. eta vs tors. theta energy: -49.567
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -543.191103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.191103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.427028 (E_RNA)
where:
Base-Base interactions energy: -397.796
where: short stacking energy: -155.510
Base-Backbone interact. energy: -0.001
local terms energy: -145.630026
where:
bonds (distance) C4'-P energy: -18.840
bonds (distance) P-C4' energy: -28.619
flat angles C4'-P-C4' energy: -29.465
flat angles P-C4'-P energy: -20.893
tors. eta vs tors. theta energy: -47.812
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: 4
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -514.935903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.935903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.006518 (E_RNA)
where:
Base-Base interactions energy: -368.860
where: short stacking energy: -137.969
Base-Backbone interact. energy: -0.561
local terms energy: -145.585566
where:
bonds (distance) C4'-P energy: -25.050
bonds (distance) P-C4' energy: -26.918
flat angles C4'-P-C4' energy: -29.947
flat angles P-C4'-P energy: -23.086
tors. eta vs tors. theta energy: -40.584
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: 5, replica: 1
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -513.418933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.418933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.037171 (E_RNA)
where:
Base-Base interactions energy: -368.581
where: short stacking energy: -142.145
Base-Backbone interact. energy: -0.025
local terms energy: -145.430607
where:
bonds (distance) C4'-P energy: -23.760
bonds (distance) P-C4' energy: -22.427
flat angles C4'-P-C4' energy: -30.380
flat angles P-C4'-P energy: -23.685
tors. eta vs tors. theta energy: -45.179
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -519.470343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.470343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.690864 (E_RNA)
where:
Base-Base interactions energy: -364.225
where: short stacking energy: -139.095
Base-Backbone interact. energy: -0.003
local terms energy: -155.462322
where:
bonds (distance) C4'-P energy: -25.015
bonds (distance) P-C4' energy: -30.578
flat angles C4'-P-C4' energy: -31.046
flat angles P-C4'-P energy: -25.833
tors. eta vs tors. theta energy: -42.990
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: 7, replica: 7
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -517.939541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.939541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.165019 (E_RNA)
where:
Base-Base interactions energy: -373.822
where: short stacking energy: -145.715
Base-Backbone interact. energy: -0.059
local terms energy: -147.076240
where:
bonds (distance) C4'-P energy: -25.447
bonds (distance) P-C4' energy: -26.959
flat angles C4'-P-C4' energy: -28.924
flat angles P-C4'-P energy: -17.140
tors. eta vs tors. theta energy: -48.606
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.792 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -470.183443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.183443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.759664 (E_RNA)
where:
Base-Base interactions energy: -349.483
where: short stacking energy: -131.604
Base-Backbone interact. energy: -0.253
local terms energy: -121.023652
where:
bonds (distance) C4'-P energy: -13.162
bonds (distance) P-C4' energy: -25.993
flat angles C4'-P-C4' energy: -28.568
flat angles P-C4'-P energy: -16.451
tors. eta vs tors. theta energy: -36.850
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: 9, replica: 10
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -486.313469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.313469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.501876 (E_RNA)
where:
Base-Base interactions energy: -358.060
where: short stacking energy: -135.336
Base-Backbone interact. energy: -0.001
local terms energy: -128.440175
where:
bonds (distance) C4'-P energy: -25.995
bonds (distance) P-C4' energy: -25.713
flat angles C4'-P-C4' energy: -24.195
flat angles P-C4'-P energy: -14.428
tors. eta vs tors. theta energy: -38.109
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: 10, replica: 2
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -468.595177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.595177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.967477 (E_RNA)
where:
Base-Base interactions energy: -353.683
where: short stacking energy: -129.009
Base-Backbone interact. energy: -0.003
local terms energy: -115.280653
where:
bonds (distance) C4'-P energy: -12.778
bonds (distance) P-C4' energy: -18.018
flat angles C4'-P-C4' energy: -28.974
flat angles P-C4'-P energy: -12.655
tors. eta vs tors. theta energy: -42.855
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: 1, replica: 6
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -561.483346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.483346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.637535 (E_RNA)
where:
Base-Base interactions energy: -397.603
where: short stacking energy: -157.181
Base-Backbone interact. energy: -0.368
local terms energy: -163.666939
where:
bonds (distance) C4'-P energy: -24.267
bonds (distance) P-C4' energy: -31.308
flat angles C4'-P-C4' energy: -35.461
flat angles P-C4'-P energy: -22.999
tors. eta vs tors. theta energy: -49.632
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: 5
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -554.637763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.637763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.030039 (E_RNA)
where:
Base-Base interactions energy: -401.428
where: short stacking energy: -161.555
Base-Backbone interact. energy: -0.014
local terms energy: -153.588107
where:
bonds (distance) C4'-P energy: -19.970
bonds (distance) P-C4' energy: -27.653
flat angles C4'-P-C4' energy: -32.781
flat angles P-C4'-P energy: -25.918
tors. eta vs tors. theta energy: -47.266
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -546.486822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.486822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.605796 (E_RNA)
where:
Base-Base interactions energy: -387.430
where: short stacking energy: -148.357
Base-Backbone interact. energy: -0.002
local terms energy: -159.924895
where:
bonds (distance) C4'-P energy: -29.183
bonds (distance) P-C4' energy: -28.263
flat angles C4'-P-C4' energy: -29.599
flat angles P-C4'-P energy: -23.620
tors. eta vs tors. theta energy: -49.260
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -528.728185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.728185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.835290 (E_RNA)
where:
Base-Base interactions energy: -375.510
where: short stacking energy: -140.835
Base-Backbone interact. energy: -0.025
local terms energy: -153.300404
where:
bonds (distance) C4'-P energy: -30.214
bonds (distance) P-C4' energy: -30.109
flat angles C4'-P-C4' energy: -29.692
flat angles P-C4'-P energy: -21.232
tors. eta vs tors. theta energy: -42.053
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: 5, replica: 8
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -522.681450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.681450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.102671 (E_RNA)
where:
Base-Base interactions energy: -379.374
where: short stacking energy: -146.317
Base-Backbone interact. energy: -0.126
local terms energy: -143.602432
where:
bonds (distance) C4'-P energy: -21.157
bonds (distance) P-C4' energy: -21.557
flat angles C4'-P-C4' energy: -32.699
flat angles P-C4'-P energy: -21.292
tors. eta vs tors. theta energy: -46.898
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: 1
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -509.013960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.013960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.181385 (E_RNA)
where:
Base-Base interactions energy: -364.047
where: short stacking energy: -143.223
Base-Backbone interact. energy: -0.107
local terms energy: -145.027686
where:
bonds (distance) C4'-P energy: -21.088
bonds (distance) P-C4' energy: -23.718
flat angles C4'-P-C4' energy: -29.532
flat angles P-C4'-P energy: -26.018
tors. eta vs tors. theta energy: -44.672
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: 7, replica: 7
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -496.906007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.906007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.221137 (E_RNA)
where:
Base-Base interactions energy: -357.447
where: short stacking energy: -132.331
Base-Backbone interact. energy: -0.161
local terms energy: -139.613408
where:
bonds (distance) C4'-P energy: -23.966
bonds (distance) P-C4' energy: -23.959
flat angles C4'-P-C4' energy: -21.438
flat angles P-C4'-P energy: -26.660
tors. eta vs tors. theta energy: -43.591
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: 9
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -470.723962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.723962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.970928 (E_RNA)
where:
Base-Base interactions energy: -341.757
where: short stacking energy: -129.002
Base-Backbone interact. energy: -0.095
local terms energy: -129.119068
where:
bonds (distance) C4'-P energy: -21.193
bonds (distance) P-C4' energy: -25.677
flat angles C4'-P-C4' energy: -30.531
flat angles P-C4'-P energy: -11.537
tors. eta vs tors. theta energy: -40.180
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: 10
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -501.682335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.682335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.092534 (E_RNA)
where:
Base-Base interactions energy: -360.132
where: short stacking energy: -133.902
Base-Backbone interact. energy: -0.296
local terms energy: -141.664850
where:
bonds (distance) C4'-P energy: -17.484
bonds (distance) P-C4' energy: -29.525
flat angles C4'-P-C4' energy: -27.768
flat angles P-C4'-P energy: -21.557
tors. eta vs tors. theta energy: -45.330
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: 10, replica: 2
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -471.240167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.240167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.697999 (E_RNA)
where:
Base-Base interactions energy: -338.909
where: short stacking energy: -127.646
Base-Backbone interact. energy: -0.006
local terms energy: -132.782550
where:
bonds (distance) C4'-P energy: -21.614
bonds (distance) P-C4' energy: -19.633
flat angles C4'-P-C4' energy: -29.793
flat angles P-C4'-P energy: -20.126
tors. eta vs tors. theta energy: -41.616
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: 1, replica: 6
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -550.413239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.413239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.548267 (E_RNA)
where:
Base-Base interactions energy: -395.967
where: short stacking energy: -155.431
Base-Backbone interact. energy: -0.436
local terms energy: -154.680504
where:
bonds (distance) C4'-P energy: -21.943
bonds (distance) P-C4' energy: -25.234
flat angles C4'-P-C4' energy: -34.183
flat angles P-C4'-P energy: -24.210
tors. eta vs tors. theta energy: -49.111
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -554.850759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.850759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.067991 (E_RNA)
where:
Base-Base interactions energy: -395.112
where: short stacking energy: -152.907
Base-Backbone interact. energy: -0.000
local terms energy: -160.379680
where:
bonds (distance) C4'-P energy: -29.179
bonds (distance) P-C4' energy: -28.305
flat angles C4'-P-C4' energy: -34.399
flat angles P-C4'-P energy: -17.133
tors. eta vs tors. theta energy: -51.364
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -549.139178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.139178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.590933 (E_RNA)
where:
Base-Base interactions energy: -391.251
where: short stacking energy: -156.672
Base-Backbone interact. energy: -0.001
local terms energy: -158.338685
where:
bonds (distance) C4'-P energy: -25.507
bonds (distance) P-C4' energy: -30.250
flat angles C4'-P-C4' energy: -33.618
flat angles P-C4'-P energy: -19.102
tors. eta vs tors. theta energy: -49.861
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: 4, replica: 8
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -537.784838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.784838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.882423 (E_RNA)
where:
Base-Base interactions energy: -383.593
where: short stacking energy: -152.277
Base-Backbone interact. energy: -0.181
local terms energy: -154.108647
where:
bonds (distance) C4'-P energy: -31.999
bonds (distance) P-C4' energy: -23.380
flat angles C4'-P-C4' energy: -28.092
flat angles P-C4'-P energy: -21.810
tors. eta vs tors. theta energy: -48.829
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: 5, replica: 4
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -520.933419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.933419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.080422 (E_RNA)
where:
Base-Base interactions energy: -377.341
where: short stacking energy: -146.137
Base-Backbone interact. energy: -0.006
local terms energy: -143.733468
where:
bonds (distance) C4'-P energy: -22.848
bonds (distance) P-C4' energy: -26.969
flat angles C4'-P-C4' energy: -31.188
flat angles P-C4'-P energy: -18.304
tors. eta vs tors. theta energy: -44.424
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: 7
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -526.571378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.571378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.008230 (E_RNA)
where:
Base-Base interactions energy: -381.214
where: short stacking energy: -147.945
Base-Backbone interact. energy: -0.239
local terms energy: -146.348148
where:
bonds (distance) C4'-P energy: -18.434
bonds (distance) P-C4' energy: -25.446
flat angles C4'-P-C4' energy: -31.821
flat angles P-C4'-P energy: -25.724
tors. eta vs tors. theta energy: -44.923
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -503.976400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.976400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.583314 (E_RNA)
where:
Base-Base interactions energy: -363.586
where: short stacking energy: -134.889
Base-Backbone interact. energy: -0.216
local terms energy: -142.062979
where:
bonds (distance) C4'-P energy: -23.953
bonds (distance) P-C4' energy: -20.936
flat angles C4'-P-C4' energy: -30.461
flat angles P-C4'-P energy: -19.318
tors. eta vs tors. theta energy: -47.396
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -514.161311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.161311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.323858 (E_RNA)
where:
Base-Base interactions energy: -367.511
where: short stacking energy: -140.038
Base-Backbone interact. energy: -0.217
local terms energy: -146.595515
where:
bonds (distance) C4'-P energy: -25.166
bonds (distance) P-C4' energy: -23.748
flat angles C4'-P-C4' energy: -29.242
flat angles P-C4'-P energy: -22.474
tors. eta vs tors. theta energy: -45.967
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: 9, replica: 9
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -484.581112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.581112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.795969 (E_RNA)
where:
Base-Base interactions energy: -354.259
where: short stacking energy: -131.666
Base-Backbone interact. energy: -0.092
local terms energy: -130.444493
where:
bonds (distance) C4'-P energy: -17.108
bonds (distance) P-C4' energy: -25.998
flat angles C4'-P-C4' energy: -28.856
flat angles P-C4'-P energy: -17.315
tors. eta vs tors. theta energy: -41.169
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: 10, replica: 2
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -487.080446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.080446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.084117 (E_RNA)
where:
Base-Base interactions energy: -353.131
where: short stacking energy: -128.243
Base-Backbone interact. energy: -0.081
local terms energy: -134.872822
where:
bonds (distance) C4'-P energy: -26.816
bonds (distance) P-C4' energy: -25.270
flat angles C4'-P-C4' energy: -22.086
flat angles P-C4'-P energy: -17.267
tors. eta vs tors. theta energy: -43.434
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -559.821280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.821280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.089617 (E_RNA)
where:
Base-Base interactions energy: -398.317
where: short stacking energy: -154.132
Base-Backbone interact. energy: -0.628
local terms energy: -161.144934
where:
bonds (distance) C4'-P energy: -27.993
bonds (distance) P-C4' energy: -27.772
flat angles C4'-P-C4' energy: -33.813
flat angles P-C4'-P energy: -25.816
tors. eta vs tors. theta energy: -45.750
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: 400
Temperature: 0.950000
Total energy: -539.222203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.222203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.530740 (E_RNA)
where:
Base-Base interactions energy: -394.806
where: short stacking energy: -151.044
Base-Backbone interact. energy: -0.030
local terms energy: -144.694504
where:
bonds (distance) C4'-P energy: -16.319
bonds (distance) P-C4' energy: -26.157
flat angles C4'-P-C4' energy: -34.923
flat angles P-C4'-P energy: -22.589
tors. eta vs tors. theta energy: -44.707
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: 400
Temperature: 1.000000
Total energy: -540.923260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.923260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.223934 (E_RNA)
where:
Base-Base interactions energy: -396.756
where: short stacking energy: -161.116
Base-Backbone interact. energy: -0.283
local terms energy: -144.184457
where:
bonds (distance) C4'-P energy: -19.557
bonds (distance) P-C4' energy: -23.136
flat angles C4'-P-C4' energy: -31.996
flat angles P-C4'-P energy: -22.036
tors. eta vs tors. theta energy: -47.460
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: 4, replica: 3
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -538.913952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.913952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.042957 (E_RNA)
where:
Base-Base interactions energy: -391.479
where: short stacking energy: -154.557
Base-Backbone interact. energy: 0.259
local terms energy: -147.886593
where:
bonds (distance) C4'-P energy: -16.731
bonds (distance) P-C4' energy: -29.910
flat angles C4'-P-C4' energy: -33.619
flat angles P-C4'-P energy: -16.428
tors. eta vs tors. theta energy: -51.199
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -514.075319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.075319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.816685 (E_RNA)
where:
Base-Base interactions energy: -366.746
where: short stacking energy: -147.616
Base-Backbone interact. energy: -0.022
local terms energy: -148.048036
where:
bonds (distance) C4'-P energy: -27.213
bonds (distance) P-C4' energy: -29.481
flat angles C4'-P-C4' energy: -29.962
flat angles P-C4'-P energy: -17.719
tors. eta vs tors. theta energy: -43.673
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -523.956224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.956224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.362807 (E_RNA)
where:
Base-Base interactions energy: -382.358
where: short stacking energy: -150.196
Base-Backbone interact. energy: -0.059
local terms energy: -141.945342
where:
bonds (distance) C4'-P energy: -16.454
bonds (distance) P-C4' energy: -24.397
flat angles C4'-P-C4' energy: -30.531
flat angles P-C4'-P energy: -22.150
tors. eta vs tors. theta energy: -48.414
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: 7, replica: 1
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -495.730407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.730407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.042594 (E_RNA)
where:
Base-Base interactions energy: -358.157
where: short stacking energy: -134.074
Base-Backbone interact. energy: -0.126
local terms energy: -137.759278
where:
bonds (distance) C4'-P energy: -26.223
bonds (distance) P-C4' energy: -22.073
flat angles C4'-P-C4' energy: -26.812
flat angles P-C4'-P energy: -22.167
tors. eta vs tors. theta energy: -40.485
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: 8, replica: 10
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -505.592158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.592158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.858609 (E_RNA)
where:
Base-Base interactions energy: -364.446
where: short stacking energy: -135.928
Base-Backbone interact. energy: -0.026
local terms energy: -142.852374
where:
bonds (distance) C4'-P energy: -21.652
bonds (distance) P-C4' energy: -27.400
flat angles C4'-P-C4' energy: -30.243
flat angles P-C4'-P energy: -19.919
tors. eta vs tors. theta energy: -43.638
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -501.744989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.744989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.155137 (E_RNA)
where:
Base-Base interactions energy: -366.676
where: short stacking energy: -137.166
Base-Backbone interact. energy: -0.126
local terms energy: -135.545435
where:
bonds (distance) C4'-P energy: -17.963
bonds (distance) P-C4' energy: -22.974
flat angles C4'-P-C4' energy: -30.570
flat angles P-C4'-P energy: -19.939
tors. eta vs tors. theta energy: -44.099
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -467.946537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.946537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.333116 (E_RNA)
where:
Base-Base interactions energy: -339.480
where: short stacking energy: -125.972
Base-Backbone interact. energy: -0.287
local terms energy: -128.566148
where:
bonds (distance) C4'-P energy: -20.220
bonds (distance) P-C4' energy: -21.714
flat angles C4'-P-C4' energy: -25.821
flat angles P-C4'-P energy: -20.633
tors. eta vs tors. theta energy: -40.178
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: 6
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -563.873080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.873080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.056546 (E_RNA)
where:
Base-Base interactions energy: -397.269
where: short stacking energy: -158.239
Base-Backbone interact. energy: -0.045
local terms energy: -168.202783
where:
bonds (distance) C4'-P energy: -27.708
bonds (distance) P-C4' energy: -27.694
flat angles C4'-P-C4' energy: -34.258
flat angles P-C4'-P energy: -26.300
tors. eta vs tors. theta energy: -52.243
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -536.503455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.503455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.867237 (E_RNA)
where:
Base-Base interactions energy: -382.895
where: short stacking energy: -147.749
Base-Backbone interact. energy: -0.048
local terms energy: -154.780779
where:
bonds (distance) C4'-P energy: -26.603
bonds (distance) P-C4' energy: -31.622
flat angles C4'-P-C4' energy: -29.772
flat angles P-C4'-P energy: -17.733
tors. eta vs tors. theta energy: -49.051
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -535.145529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.145529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.407785 (E_RNA)
where:
Base-Base interactions energy: -380.063
where: short stacking energy: -141.311
Base-Backbone interact. energy: -0.285
local terms energy: -155.059444
where:
bonds (distance) C4'-P energy: -25.086
bonds (distance) P-C4' energy: -26.550
flat angles C4'-P-C4' energy: -31.861
flat angles P-C4'-P energy: -23.887
tors. eta vs tors. theta energy: -47.675
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: 401
Temperature: 1.050000
Total energy: -526.568647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.568647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.908559 (E_RNA)
where:
Base-Base interactions energy: -381.741
where: short stacking energy: -148.289
Base-Backbone interact. energy: -0.251
local terms energy: -145.328349
where:
bonds (distance) C4'-P energy: -23.872
bonds (distance) P-C4' energy: -22.819
flat angles C4'-P-C4' energy: -30.752
flat angles P-C4'-P energy: -19.218
tors. eta vs tors. theta energy: -48.668
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -508.899173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.899173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.576067 (E_RNA)
where:
Base-Base interactions energy: -371.539
where: short stacking energy: -137.881
Base-Backbone interact. energy: -0.055
local terms energy: -137.981996
where:
bonds (distance) C4'-P energy: -28.699
bonds (distance) P-C4' energy: -19.150
flat angles C4'-P-C4' energy: -27.435
flat angles P-C4'-P energy: -19.009
tors. eta vs tors. theta energy: -43.689
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: 6, replica: 4
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -520.599363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.599363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.731273 (E_RNA)
where:
Base-Base interactions energy: -374.668
where: short stacking energy: -146.874
Base-Backbone interact. energy: -0.592
local terms energy: -145.471675
where:
bonds (distance) C4'-P energy: -30.582
bonds (distance) P-C4' energy: -17.792
flat angles C4'-P-C4' energy: -30.438
flat angles P-C4'-P energy: -18.717
tors. eta vs tors. theta energy: -47.943
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: 7, replica: 1
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -493.367158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.367158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.656084 (E_RNA)
where:
Base-Base interactions energy: -352.309
where: short stacking energy: -127.745
Base-Backbone interact. energy: -0.698
local terms energy: -140.648753
where:
bonds (distance) C4'-P energy: -29.870
bonds (distance) P-C4' energy: -17.847
flat angles C4'-P-C4' energy: -29.144
flat angles P-C4'-P energy: -22.340
tors. eta vs tors. theta energy: -41.448
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: 10
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -494.934026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.934026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.789153 (E_RNA)
where:
Base-Base interactions energy: -348.034
where: short stacking energy: -132.020
Base-Backbone interact. energy: -0.003
local terms energy: -147.752503
where:
bonds (distance) C4'-P energy: -24.432
bonds (distance) P-C4' energy: -28.087
flat angles C4'-P-C4' energy: -26.297
flat angles P-C4'-P energy: -24.526
tors. eta vs tors. theta energy: -44.411
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -484.703554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.703554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.313576 (E_RNA)
where:
Base-Base interactions energy: -351.330
where: short stacking energy: -132.010
Base-Backbone interact. energy: -0.098
local terms energy: -136.646896
where:
bonds (distance) C4'-P energy: -17.628
bonds (distance) P-C4' energy: -21.463
flat angles C4'-P-C4' energy: -32.191
flat angles P-C4'-P energy: -22.946
tors. eta vs tors. theta energy: -42.419
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.761 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -470.433219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.433219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.556408 (E_RNA)
where:
Base-Base interactions energy: -350.140
where: short stacking energy: -124.688
Base-Backbone interact. energy: -0.056
local terms energy: -120.360592
where:
bonds (distance) C4'-P energy: -21.141
bonds (distance) P-C4' energy: -25.990
flat angles C4'-P-C4' energy: -21.926
flat angles P-C4'-P energy: -11.289
tors. eta vs tors. theta energy: -40.015
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: 1, replica: 6
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -557.463600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.463600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.558028 (E_RNA)
where:
Base-Base interactions energy: -399.995
where: short stacking energy: -156.059
Base-Backbone interact. energy: -0.006
local terms energy: -157.556273
where:
bonds (distance) C4'-P energy: -23.202
bonds (distance) P-C4' energy: -24.718
flat angles C4'-P-C4' energy: -33.020
flat angles P-C4'-P energy: -24.481
tors. eta vs tors. theta energy: -52.136
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: 402
Temperature: 0.950000
Total energy: -541.531496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.531496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.744299 (E_RNA)
where:
Base-Base interactions energy: -382.690
where: short stacking energy: -150.338
Base-Backbone interact. energy: -0.003
local terms energy: -159.050684
where:
bonds (distance) C4'-P energy: -25.983
bonds (distance) P-C4' energy: -28.685
flat angles C4'-P-C4' energy: -31.169
flat angles P-C4'-P energy: -25.134
tors. eta vs tors. theta energy: -48.080
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: 3
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -536.650529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.650529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.904460 (E_RNA)
where:
Base-Base interactions energy: -381.344
where: short stacking energy: -145.374
Base-Backbone interact. energy: -0.092
local terms energy: -155.468165
where:
bonds (distance) C4'-P energy: -24.367
bonds (distance) P-C4' energy: -28.666
flat angles C4'-P-C4' energy: -33.801
flat angles P-C4'-P energy: -22.950
tors. eta vs tors. theta energy: -45.684
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: 5
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -529.574027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.574027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.840212 (E_RNA)
where:
Base-Base interactions energy: -384.589
where: short stacking energy: -150.031
Base-Backbone interact. energy: -0.004
local terms energy: -145.247607
where:
bonds (distance) C4'-P energy: -20.040
bonds (distance) P-C4' energy: -23.644
flat angles C4'-P-C4' energy: -32.922
flat angles P-C4'-P energy: -18.721
tors. eta vs tors. theta energy: -49.920
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: 7
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -529.067538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.067538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.429312 (E_RNA)
where:
Base-Base interactions energy: -368.754
where: short stacking energy: -138.887
Base-Backbone interact. energy: -0.009
local terms energy: -160.665833
where:
bonds (distance) C4'-P energy: -29.885
bonds (distance) P-C4' energy: -26.856
flat angles C4'-P-C4' energy: -33.083
flat angles P-C4'-P energy: -23.022
tors. eta vs tors. theta energy: -47.820
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: 4
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -527.979576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.979576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.078601 (E_RNA)
where:
Base-Base interactions energy: -374.967
where: short stacking energy: -143.791
Base-Backbone interact. energy: -0.007
local terms energy: -153.103973
where:
bonds (distance) C4'-P energy: -25.917
bonds (distance) P-C4' energy: -23.289
flat angles C4'-P-C4' energy: -34.482
flat angles P-C4'-P energy: -21.734
tors. eta vs tors. theta energy: -47.682
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: 7, replica: 10
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -490.918922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.918922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.250176 (E_RNA)
where:
Base-Base interactions energy: -346.294
where: short stacking energy: -121.587
Base-Backbone interact. energy: -0.001
local terms energy: -145.314993
where:
bonds (distance) C4'-P energy: -26.497
bonds (distance) P-C4' energy: -24.209
flat angles C4'-P-C4' energy: -32.207
flat angles P-C4'-P energy: -23.814
tors. eta vs tors. theta energy: -38.588
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -491.796213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.796213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.223094 (E_RNA)
where:
Base-Base interactions energy: -364.346
where: short stacking energy: -138.761
Base-Backbone interact. energy: -0.002
local terms energy: -127.875509
where:
bonds (distance) C4'-P energy: -21.597
bonds (distance) P-C4' energy: -18.917
flat angles C4'-P-C4' energy: -23.168
flat angles P-C4'-P energy: -15.890
tors. eta vs tors. theta energy: -48.305
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -464.379575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.379575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.078445 (E_RNA)
where:
Base-Base interactions energy: -339.751
where: short stacking energy: -127.914
Base-Backbone interact. energy: -0.446
local terms energy: -124.881724
where:
bonds (distance) C4'-P energy: -21.696
bonds (distance) P-C4' energy: -19.411
flat angles C4'-P-C4' energy: -25.367
flat angles P-C4'-P energy: -16.499
tors. eta vs tors. theta energy: -41.908
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: 10, replica: 2
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -479.375645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.375645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.815580 (E_RNA)
where:
Base-Base interactions energy: -358.054
where: short stacking energy: -132.309
Base-Backbone interact. energy: -0.007
local terms energy: -124.295081
where:
bonds (distance) C4'-P energy: -15.788
bonds (distance) P-C4' energy: -18.676
flat angles C4'-P-C4' energy: -27.934
flat angles P-C4'-P energy: -19.274
tors. eta vs tors. theta energy: -42.623
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.540 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -561.326155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.326155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.939368 (E_RNA)
where:
Base-Base interactions energy: -394.809
where: short stacking energy: -159.459
Base-Backbone interact. energy: -0.606
local terms energy: -166.523990
where:
bonds (distance) C4'-P energy: -26.892
bonds (distance) P-C4' energy: -30.095
flat angles C4'-P-C4' energy: -34.720
flat angles P-C4'-P energy: -25.273
tors. eta vs tors. theta energy: -49.544
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: 2, replica: 3
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -549.402508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.402508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.774929 (E_RNA)
where:
Base-Base interactions energy: -389.712
where: short stacking energy: -151.792
Base-Backbone interact. energy: -0.001
local terms energy: -160.062249
where:
bonds (distance) C4'-P energy: -28.272
bonds (distance) P-C4' energy: -28.530
flat angles C4'-P-C4' energy: -33.058
flat angles P-C4'-P energy: -20.266
tors. eta vs tors. theta energy: -49.936
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: 8
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -532.181306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.181306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.567474 (E_RNA)
where:
Base-Base interactions energy: -374.429
where: short stacking energy: -146.391
Base-Backbone interact. energy: -0.009
local terms energy: -158.912399
where:
bonds (distance) C4'-P energy: -26.120
bonds (distance) P-C4' energy: -28.639
flat angles C4'-P-C4' energy: -33.578
flat angles P-C4'-P energy: -23.335
tors. eta vs tors. theta energy: -47.240
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -533.905680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.905680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.985833 (E_RNA)
where:
Base-Base interactions energy: -377.771
where: short stacking energy: -140.241
Base-Backbone interact. energy: -0.295
local terms energy: -155.920249
where:
bonds (distance) C4'-P energy: -22.634
bonds (distance) P-C4' energy: -29.030
flat angles C4'-P-C4' energy: -28.805
flat angles P-C4'-P energy: -28.632
tors. eta vs tors. theta energy: -46.820
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: 5, replica: 5
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -528.503046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.503046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.276724 (E_RNA)
where:
Base-Base interactions energy: -367.359
where: short stacking energy: -144.675
Base-Backbone interact. energy: -0.001
local terms energy: -161.916698
where:
bonds (distance) C4'-P energy: -27.573
bonds (distance) P-C4' energy: -31.961
flat angles C4'-P-C4' energy: -32.621
flat angles P-C4'-P energy: -23.899
tors. eta vs tors. theta energy: -45.862
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: 6, replica: 4
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -504.296525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.296525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.529561 (E_RNA)
where:
Base-Base interactions energy: -361.796
where: short stacking energy: -141.601
Base-Backbone interact. energy: -0.001
local terms energy: -142.732883
where:
bonds (distance) C4'-P energy: -27.738
bonds (distance) P-C4' energy: -24.314
flat angles C4'-P-C4' energy: -24.281
flat angles P-C4'-P energy: -19.244
tors. eta vs tors. theta energy: -47.156
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -487.732452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.732452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.812289 (E_RNA)
where:
Base-Base interactions energy: -362.600
where: short stacking energy: -132.339
Base-Backbone interact. energy: -0.065
local terms energy: -125.147253
where:
bonds (distance) C4'-P energy: -19.669
bonds (distance) P-C4' energy: -19.476
flat angles C4'-P-C4' energy: -25.688
flat angles P-C4'-P energy: -16.764
tors. eta vs tors. theta energy: -43.551
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: 8, replica: 9
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -459.481891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.481891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.160153 (E_RNA)
where:
Base-Base interactions energy: -333.543
where: short stacking energy: -122.732
Base-Backbone interact. energy: -0.379
local terms energy: -127.104293
where:
bonds (distance) C4'-P energy: -23.300
bonds (distance) P-C4' energy: -29.800
flat angles C4'-P-C4' energy: -25.379
flat angles P-C4'-P energy: -10.880
tors. eta vs tors. theta energy: -37.746
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -484.678379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.678379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.969853 (E_RNA)
where:
Base-Base interactions energy: -351.536
where: short stacking energy: -137.223
Base-Backbone interact. energy: -0.003
local terms energy: -133.431338
where:
bonds (distance) C4'-P energy: -14.725
bonds (distance) P-C4' energy: -20.571
flat angles C4'-P-C4' energy: -28.826
flat angles P-C4'-P energy: -23.963
tors. eta vs tors. theta energy: -45.346
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: 10, replica: 2
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -473.702406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.702406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.997350 (E_RNA)
where:
Base-Base interactions energy: -336.105
where: short stacking energy: -130.112
Base-Backbone interact. energy: -0.348
local terms energy: -138.490215
where:
bonds (distance) C4'-P energy: -20.800
bonds (distance) P-C4' energy: -27.564
flat angles C4'-P-C4' energy: -26.140
flat angles P-C4'-P energy: -21.776
tors. eta vs tors. theta energy: -42.211
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -572.550145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.550145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.024884 (E_RNA)
where:
Base-Base interactions energy: -406.528
where: short stacking energy: -161.762
Base-Backbone interact. energy: -0.293
local terms energy: -166.217228
where:
bonds (distance) C4'-P energy: -25.044
bonds (distance) P-C4' energy: -28.188
flat angles C4'-P-C4' energy: -34.429
flat angles P-C4'-P energy: -27.290
tors. eta vs tors. theta energy: -51.267
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -549.962124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.962124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.121517 (E_RNA)
where:
Base-Base interactions energy: -399.132
where: short stacking energy: -154.682
Base-Backbone interact. energy: -0.245
local terms energy: -150.744487
where:
bonds (distance) C4'-P energy: -23.367
bonds (distance) P-C4' energy: -25.115
flat angles C4'-P-C4' energy: -26.211
flat angles P-C4'-P energy: -27.238
tors. eta vs tors. theta energy: -48.814
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: 3, replica: 8
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -546.278179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.278179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.364851 (E_RNA)
where:
Base-Base interactions energy: -388.806
where: short stacking energy: -146.586
Base-Backbone interact. energy: -0.607
local terms energy: -158.494514
where:
bonds (distance) C4'-P energy: -27.075
bonds (distance) P-C4' energy: -26.593
flat angles C4'-P-C4' energy: -33.850
flat angles P-C4'-P energy: -23.448
tors. eta vs tors. theta energy: -47.528
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -535.545217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.545217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.827777 (E_RNA)
where:
Base-Base interactions energy: -387.340
where: short stacking energy: -149.008
Base-Backbone interact. energy: 1.771
local terms energy: -150.258759
where:
bonds (distance) C4'-P energy: -21.374
bonds (distance) P-C4' energy: -23.191
flat angles C4'-P-C4' energy: -30.384
flat angles P-C4'-P energy: -26.781
tors. eta vs tors. theta energy: -48.528
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: 5
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -525.772143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.772143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.976991 (E_RNA)
where:
Base-Base interactions energy: -379.479
where: short stacking energy: -148.438
Base-Backbone interact. energy: -0.253
local terms energy: -146.244679
where:
bonds (distance) C4'-P energy: -28.747
bonds (distance) P-C4' energy: -21.369
flat angles C4'-P-C4' energy: -27.736
flat angles P-C4'-P energy: -19.502
tors. eta vs tors. theta energy: -48.890
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -507.137082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.137082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.761885 (E_RNA)
where:
Base-Base interactions energy: -374.671
where: short stacking energy: -145.131
Base-Backbone interact. energy: -0.009
local terms energy: -133.082204
where:
bonds (distance) C4'-P energy: -29.707
bonds (distance) P-C4' energy: -14.113
flat angles C4'-P-C4' energy: -25.482
flat angles P-C4'-P energy: -17.703
tors. eta vs tors. theta energy: -46.078
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -476.300974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.300974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.531885 (E_RNA)
where:
Base-Base interactions energy: -329.294
where: short stacking energy: -123.650
Base-Backbone interact. energy: 0.014
local terms energy: -148.251626
where:
bonds (distance) C4'-P energy: -19.684
bonds (distance) P-C4' energy: -29.589
flat angles C4'-P-C4' energy: -31.728
flat angles P-C4'-P energy: -22.353
tors. eta vs tors. theta energy: -44.897
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: 8, replica: 10
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -483.907116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.907116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.323138 (E_RNA)
where:
Base-Base interactions energy: -342.165
where: short stacking energy: -129.268
Base-Backbone interact. energy: -0.004
local terms energy: -142.154380
where:
bonds (distance) C4'-P energy: -29.173
bonds (distance) P-C4' energy: -20.717
flat angles C4'-P-C4' energy: -28.655
flat angles P-C4'-P energy: -18.731
tors. eta vs tors. theta energy: -44.878
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: 9, replica: 1
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -489.806944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.806944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.978358 (E_RNA)
where:
Base-Base interactions energy: -342.091
where: short stacking energy: -130.680
Base-Backbone interact. energy: -0.001
local terms energy: -148.887214
where:
bonds (distance) C4'-P energy: -20.832
bonds (distance) P-C4' energy: -25.017
flat angles C4'-P-C4' energy: -31.762
flat angles P-C4'-P energy: -25.450
tors. eta vs tors. theta energy: -45.826
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -481.336615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.336615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.773654 (E_RNA)
where:
Base-Base interactions energy: -354.560
where: short stacking energy: -139.951
Base-Backbone interact. energy: -0.850
local terms energy: -126.417969
where:
bonds (distance) C4'-P energy: -25.923
bonds (distance) P-C4' energy: -15.563
flat angles C4'-P-C4' energy: -24.480
flat angles P-C4'-P energy: -18.084
tors. eta vs tors. theta energy: -42.368
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -556.109783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.109783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.186724 (E_RNA)
where:
Base-Base interactions energy: -385.727
where: short stacking energy: -145.348
Base-Backbone interact. energy: -0.004
local terms energy: -170.522372
where:
bonds (distance) C4'-P energy: -31.550
bonds (distance) P-C4' energy: -32.028
flat angles C4'-P-C4' energy: -32.621
flat angles P-C4'-P energy: -26.616
tors. eta vs tors. theta energy: -47.708
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -550.122521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.122521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.438389 (E_RNA)
where:
Base-Base interactions energy: -387.852
where: short stacking energy: -152.275
Base-Backbone interact. energy: 0.164
local terms energy: -162.750201
where:
bonds (distance) C4'-P energy: -28.491
bonds (distance) P-C4' energy: -32.686
flat angles C4'-P-C4' energy: -30.406
flat angles P-C4'-P energy: -23.439
tors. eta vs tors. theta energy: -47.729
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: 8
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -531.675496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.675496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.267861 (E_RNA)
where:
Base-Base interactions energy: -383.051
where: short stacking energy: -148.816
Base-Backbone interact. energy: -0.002
local terms energy: -149.214371
where:
bonds (distance) C4'-P energy: -24.503
bonds (distance) P-C4' energy: -27.939
flat angles C4'-P-C4' energy: -25.356
flat angles P-C4'-P energy: -24.731
tors. eta vs tors. theta energy: -46.686
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -532.225245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.225245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.410262 (E_RNA)
where:
Base-Base interactions energy: -381.592
where: short stacking energy: -152.332
Base-Backbone interact. energy: -0.352
local terms energy: -150.466014
where:
bonds (distance) C4'-P energy: -23.432
bonds (distance) P-C4' energy: -24.060
flat angles C4'-P-C4' energy: -30.668
flat angles P-C4'-P energy: -24.918
tors. eta vs tors. theta energy: -47.389
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -515.809725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.809725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.070219 (E_RNA)
where:
Base-Base interactions energy: -371.827
where: short stacking energy: -137.715
Base-Backbone interact. energy: -0.006
local terms energy: -146.606617
where:
bonds (distance) C4'-P energy: -18.889
bonds (distance) P-C4' energy: -28.238
flat angles C4'-P-C4' energy: -29.782
flat angles P-C4'-P energy: -24.097
tors. eta vs tors. theta energy: -45.600
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.370 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -477.933419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.933419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.889316 (E_RNA)
where:
Base-Base interactions energy: -342.924
where: short stacking energy: -127.337
Base-Backbone interact. energy: -0.083
local terms energy: -135.882242
where:
bonds (distance) C4'-P energy: -25.627
bonds (distance) P-C4' energy: -24.185
flat angles C4'-P-C4' energy: -28.876
flat angles P-C4'-P energy: -16.685
tors. eta vs tors. theta energy: -40.509
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -495.032566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.032566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.569207 (E_RNA)
where:
Base-Base interactions energy: -367.511
where: short stacking energy: -138.839
Base-Backbone interact. energy: -0.010
local terms energy: -128.048718
where:
bonds (distance) C4'-P energy: -20.272
bonds (distance) P-C4' energy: -19.071
flat angles C4'-P-C4' energy: -24.931
flat angles P-C4'-P energy: -16.706
tors. eta vs tors. theta energy: -47.068
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: 8, replica: 1
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -490.768923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.768923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.110407 (E_RNA)
where:
Base-Base interactions energy: -352.879
where: short stacking energy: -127.754
Base-Backbone interact. energy: -0.202
local terms energy: -138.029770
where:
bonds (distance) C4'-P energy: -23.093
bonds (distance) P-C4' energy: -26.062
flat angles C4'-P-C4' energy: -24.741
flat angles P-C4'-P energy: -21.312
tors. eta vs tors. theta energy: -42.821
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: 9, replica: 10
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -482.823417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.823417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.420377 (E_RNA)
where:
Base-Base interactions energy: -356.151
where: short stacking energy: -131.575
Base-Backbone interact. energy: 0.420
local terms energy: -127.689891
where:
bonds (distance) C4'-P energy: -17.922
bonds (distance) P-C4' energy: -22.756
flat angles C4'-P-C4' energy: -26.564
flat angles P-C4'-P energy: -13.863
tors. eta vs tors. theta energy: -46.585
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: 10, replica: 2
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -471.538531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.538531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.634012 (E_RNA)
where:
Base-Base interactions energy: -332.831
where: short stacking energy: -124.750
Base-Backbone interact. energy: -0.099
local terms energy: -139.704496
where:
bonds (distance) C4'-P energy: -26.255
bonds (distance) P-C4' energy: -25.446
flat angles C4'-P-C4' energy: -30.702
flat angles P-C4'-P energy: -16.390
tors. eta vs tors. theta energy: -40.912
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -558.928820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.928820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.411547 (E_RNA)
where:
Base-Base interactions energy: -391.821
where: short stacking energy: -154.758
Base-Backbone interact. energy: -0.083
local terms energy: -167.507560
where:
bonds (distance) C4'-P energy: -30.371
bonds (distance) P-C4' energy: -31.550
flat angles C4'-P-C4' energy: -32.954
flat angles P-C4'-P energy: -24.201
tors. eta vs tors. theta energy: -48.431
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: 2, replica: 3
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -560.709937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.709937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.761003 (E_RNA)
where:
Base-Base interactions energy: -393.646
where: short stacking energy: -150.434
Base-Backbone interact. energy: -0.001
local terms energy: -167.113885
where:
bonds (distance) C4'-P energy: -31.045
bonds (distance) P-C4' energy: -28.211
flat angles C4'-P-C4' energy: -33.015
flat angles P-C4'-P energy: -27.051
tors. eta vs tors. theta energy: -47.792
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: 3, replica: 8
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -551.775189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.775189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.109026 (E_RNA)
where:
Base-Base interactions energy: -393.544
where: short stacking energy: -156.643
Base-Backbone interact. energy: -0.000
local terms energy: -159.587085
where:
bonds (distance) C4'-P energy: -30.896
bonds (distance) P-C4' energy: -27.292
flat angles C4'-P-C4' energy: -32.251
flat angles P-C4'-P energy: -20.570
tors. eta vs tors. theta energy: -48.577
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -541.258881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.258881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.618689 (E_RNA)
where:
Base-Base interactions energy: -380.361
where: short stacking energy: -148.107
Base-Backbone interact. energy: -0.292
local terms energy: -160.965488
where:
bonds (distance) C4'-P energy: -22.748
bonds (distance) P-C4' energy: -33.550
flat angles C4'-P-C4' energy: -34.029
flat angles P-C4'-P energy: -24.529
tors. eta vs tors. theta energy: -46.110
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -526.803270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.803270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.018018 (E_RNA)
where:
Base-Base interactions energy: -371.261
where: short stacking energy: -141.303
Base-Backbone interact. energy: -0.020
local terms energy: -155.736869
where:
bonds (distance) C4'-P energy: -26.749
bonds (distance) P-C4' energy: -26.832
flat angles C4'-P-C4' energy: -30.568
flat angles P-C4'-P energy: -23.458
tors. eta vs tors. theta energy: -48.130
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: 6, replica: 9
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -490.684971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.684971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.962102 (E_RNA)
where:
Base-Base interactions energy: -352.584
where: short stacking energy: -134.712
Base-Backbone interact. energy: -0.001
local terms energy: -138.763042
where:
bonds (distance) C4'-P energy: -17.476
bonds (distance) P-C4' energy: -31.038
flat angles C4'-P-C4' energy: -27.487
flat angles P-C4'-P energy: -20.497
tors. eta vs tors. theta energy: -42.266
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -508.271038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.271038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.419423 (E_RNA)
where:
Base-Base interactions energy: -362.930
where: short stacking energy: -132.938
Base-Backbone interact. energy: -0.002
local terms energy: -145.487528
where:
bonds (distance) C4'-P energy: -25.797
bonds (distance) P-C4' energy: -24.814
flat angles C4'-P-C4' energy: -31.042
flat angles P-C4'-P energy: -17.384
tors. eta vs tors. theta energy: -46.451
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: 8, replica: 4
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -486.133791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.133791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.318167 (E_RNA)
where:
Base-Base interactions energy: -356.465
where: short stacking energy: -132.251
Base-Backbone interact. energy: 0.717
local terms energy: -130.570220
where:
bonds (distance) C4'-P energy: -22.998
bonds (distance) P-C4' energy: -23.655
flat angles C4'-P-C4' energy: -22.474
flat angles P-C4'-P energy: -19.459
tors. eta vs tors. theta energy: -41.984
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: 9, replica: 10
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -471.487056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.487056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.970279 (E_RNA)
where:
Base-Base interactions energy: -347.099
where: short stacking energy: -127.622
Base-Backbone interact. energy: -0.227
local terms energy: -124.644515
where:
bonds (distance) C4'-P energy: -19.761
bonds (distance) P-C4' energy: -19.421
flat angles C4'-P-C4' energy: -24.859
flat angles P-C4'-P energy: -20.552
tors. eta vs tors. theta energy: -40.051
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: 10, replica: 2
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -475.945154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.945154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.244036 (E_RNA)
where:
Base-Base interactions energy: -338.670
where: short stacking energy: -120.346
Base-Backbone interact. energy: -0.004
local terms energy: -137.747324
where:
bonds (distance) C4'-P energy: -18.146
bonds (distance) P-C4' energy: -28.027
flat angles C4'-P-C4' energy: -26.947
flat angles P-C4'-P energy: -20.038
tors. eta vs tors. theta energy: -44.590
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -560.579899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.579899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.796352 (E_RNA)
where:
Base-Base interactions energy: -405.196
where: short stacking energy: -158.390
Base-Backbone interact. energy: -0.007
local terms energy: -156.256229
where:
bonds (distance) C4'-P energy: -20.298
bonds (distance) P-C4' energy: -28.582
flat angles C4'-P-C4' energy: -32.827
flat angles P-C4'-P energy: -23.451
tors. eta vs tors. theta energy: -51.099
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -554.419564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.419564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.881173 (E_RNA)
where:
Base-Base interactions energy: -388.176
where: short stacking energy: -150.728
Base-Backbone interact. energy: -0.043
local terms energy: -166.662345
where:
bonds (distance) C4'-P energy: -24.468
bonds (distance) P-C4' energy: -31.464
flat angles C4'-P-C4' energy: -33.855
flat angles P-C4'-P energy: -25.616
tors. eta vs tors. theta energy: -51.259
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: 3, replica: 8
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -536.905648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.905648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.222470 (E_RNA)
where:
Base-Base interactions energy: -384.038
where: short stacking energy: -151.616
Base-Backbone interact. energy: -0.009
local terms energy: -153.175669
where:
bonds (distance) C4'-P energy: -27.920
bonds (distance) P-C4' energy: -25.447
flat angles C4'-P-C4' energy: -28.686
flat angles P-C4'-P energy: -22.238
tors. eta vs tors. theta energy: -48.885
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: 7
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -534.620157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.620157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.869285 (E_RNA)
where:
Base-Base interactions energy: -380.555
where: short stacking energy: -149.775
Base-Backbone interact. energy: -0.006
local terms energy: -154.462213
where:
bonds (distance) C4'-P energy: -23.979
bonds (distance) P-C4' energy: -25.204
flat angles C4'-P-C4' energy: -31.428
flat angles P-C4'-P energy: -24.071
tors. eta vs tors. theta energy: -49.780
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -535.431011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.431011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.717676 (E_RNA)
where:
Base-Base interactions energy: -381.371
where: short stacking energy: -143.240
Base-Backbone interact. energy: -0.006
local terms energy: -154.340675
where:
bonds (distance) C4'-P energy: -25.874
bonds (distance) P-C4' energy: -26.707
flat angles C4'-P-C4' energy: -28.984
flat angles P-C4'-P energy: -25.766
tors. eta vs tors. theta energy: -47.010
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: 1
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -509.120949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.120949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.024653 (E_RNA)
where:
Base-Base interactions energy: -366.977
where: short stacking energy: -141.434
Base-Backbone interact. energy: -0.280
local terms energy: -142.768173
where:
bonds (distance) C4'-P energy: -21.596
bonds (distance) P-C4' energy: -24.949
flat angles C4'-P-C4' energy: -27.817
flat angles P-C4'-P energy: -23.427
tors. eta vs tors. theta energy: -44.979
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: 9
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -478.128942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.128942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.930761 (E_RNA)
where:
Base-Base interactions energy: -338.233
where: short stacking energy: -129.128
Base-Backbone interact. energy: -0.003
local terms energy: -140.694096
where:
bonds (distance) C4'-P energy: -27.965
bonds (distance) P-C4' energy: -24.913
flat angles C4'-P-C4' energy: -27.085
flat angles P-C4'-P energy: -15.760
tors. eta vs tors. theta energy: -44.972
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -500.303334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.303334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.668928 (E_RNA)
where:
Base-Base interactions energy: -350.266
where: short stacking energy: -139.127
Base-Backbone interact. energy: -0.291
local terms energy: -150.111540
where:
bonds (distance) C4'-P energy: -29.961
bonds (distance) P-C4' energy: -24.320
flat angles C4'-P-C4' energy: -30.051
flat angles P-C4'-P energy: -24.951
tors. eta vs tors. theta energy: -40.829
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: 10
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -475.639999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.639999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.131995 (E_RNA)
where:
Base-Base interactions energy: -343.173
where: short stacking energy: -131.543
Base-Backbone interact. energy: -0.919
local terms energy: -132.039485
where:
bonds (distance) C4'-P energy: -18.743
bonds (distance) P-C4' energy: -27.929
flat angles C4'-P-C4' energy: -25.715
flat angles P-C4'-P energy: -18.575
tors. eta vs tors. theta energy: -41.077
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: 2
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -460.046112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.046112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.036046 (E_RNA)
where:
Base-Base interactions energy: -329.657
where: short stacking energy: -117.036
Base-Backbone interact. energy: -0.044
local terms energy: -135.870320
where:
bonds (distance) C4'-P energy: -26.517
bonds (distance) P-C4' energy: -21.573
flat angles C4'-P-C4' energy: -29.141
flat angles P-C4'-P energy: -20.930
tors. eta vs tors. theta energy: -37.710
Dist. restrs. and SS energy: 1.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.535 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -552.765203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.765203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.164588 (E_RNA)
where:
Base-Base interactions energy: -396.968
where: short stacking energy: -153.942
Base-Backbone interact. energy: -0.090
local terms energy: -156.106570
where:
bonds (distance) C4'-P energy: -27.355
bonds (distance) P-C4' energy: -22.677
flat angles C4'-P-C4' energy: -33.866
flat angles P-C4'-P energy: -24.449
tors. eta vs tors. theta energy: -47.760
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: 6
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -547.003737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.003737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.361048 (E_RNA)
where:
Base-Base interactions energy: -392.137
where: short stacking energy: -151.822
Base-Backbone interact. energy: -0.001
local terms energy: -157.553774
where:
bonds (distance) C4'-P energy: -29.857
bonds (distance) P-C4' energy: -22.544
flat angles C4'-P-C4' energy: -28.597
flat angles P-C4'-P energy: -28.668
tors. eta vs tors. theta energy: -47.887
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.331 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -533.217756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.217756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.299257 (E_RNA)
where:
Base-Base interactions energy: -382.069
where: short stacking energy: -146.322
Base-Backbone interact. energy: -0.158
local terms energy: -152.015785
where:
bonds (distance) C4'-P energy: -23.069
bonds (distance) P-C4' energy: -29.971
flat angles C4'-P-C4' energy: -33.722
flat angles P-C4'-P energy: -18.398
tors. eta vs tors. theta energy: -46.855
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -533.385938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.385938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.594946 (E_RNA)
where:
Base-Base interactions energy: -387.126
where: short stacking energy: -149.063
Base-Backbone interact. energy: -0.007
local terms energy: -146.461806
where:
bonds (distance) C4'-P energy: -29.277
bonds (distance) P-C4' energy: -21.734
flat angles C4'-P-C4' energy: -28.612
flat angles P-C4'-P energy: -18.772
tors. eta vs tors. theta energy: -48.067
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -530.765172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.765172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.801102 (E_RNA)
where:
Base-Base interactions energy: -381.508
where: short stacking energy: -144.916
Base-Backbone interact. energy: -0.002
local terms energy: -149.291709
where:
bonds (distance) C4'-P energy: -26.495
bonds (distance) P-C4' energy: -20.377
flat angles C4'-P-C4' energy: -33.441
flat angles P-C4'-P energy: -22.216
tors. eta vs tors. theta energy: -46.762
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -521.390600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.390600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.807483 (E_RNA)
where:
Base-Base interactions energy: -376.498
where: short stacking energy: -145.398
Base-Backbone interact. energy: -0.249
local terms energy: -145.061415
where:
bonds (distance) C4'-P energy: -21.102
bonds (distance) P-C4' energy: -25.850
flat angles C4'-P-C4' energy: -30.126
flat angles P-C4'-P energy: -22.193
tors. eta vs tors. theta energy: -45.791
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: 7, replica: 4
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -499.061424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.061424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.502800 (E_RNA)
where:
Base-Base interactions energy: -362.912
where: short stacking energy: -140.209
Base-Backbone interact. energy: 0.048
local terms energy: -136.639216
where:
bonds (distance) C4'-P energy: -14.163
bonds (distance) P-C4' energy: -21.867
flat angles C4'-P-C4' energy: -32.145
flat angles P-C4'-P energy: -20.086
tors. eta vs tors. theta energy: -48.378
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: 9
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -468.174106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.174106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.989257 (E_RNA)
where:
Base-Base interactions energy: -345.833
where: short stacking energy: -126.501
Base-Backbone interact. energy: -0.231
local terms energy: -122.925344
where:
bonds (distance) C4'-P energy: -23.199
bonds (distance) P-C4' energy: -21.577
flat angles C4'-P-C4' energy: -25.087
flat angles P-C4'-P energy: -13.834
tors. eta vs tors. theta energy: -39.229
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: 9, replica: 2
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -484.812599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.812599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.789691 (E_RNA)
where:
Base-Base interactions energy: -357.536
where: short stacking energy: -128.752
Base-Backbone interact. energy: 1.071
local terms energy: -129.644463
where:
bonds (distance) C4'-P energy: -26.213
bonds (distance) P-C4' energy: -14.979
flat angles C4'-P-C4' energy: -27.523
flat angles P-C4'-P energy: -19.434
tors. eta vs tors. theta energy: -41.496
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -483.101247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.101247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.524372 (E_RNA)
where:
Base-Base interactions energy: -353.388
where: short stacking energy: -130.702
Base-Backbone interact. energy: -0.003
local terms energy: -130.133350
where:
bonds (distance) C4'-P energy: -27.025
bonds (distance) P-C4' energy: -23.468
flat angles C4'-P-C4' energy: -22.269
flat angles P-C4'-P energy: -17.387
tors. eta vs tors. theta energy: -39.984
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: 3
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -556.923115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.923115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.155524 (E_RNA)
where:
Base-Base interactions energy: -383.026
where: short stacking energy: -144.341
Base-Backbone interact. energy: 0.001
local terms energy: -174.835034
where:
bonds (distance) C4'-P energy: -32.594
bonds (distance) P-C4' energy: -32.977
flat angles C4'-P-C4' energy: -34.187
flat angles P-C4'-P energy: -27.547
tors. eta vs tors. theta energy: -47.529
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -552.009302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.009302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.166865 (E_RNA)
where:
Base-Base interactions energy: -394.117
where: short stacking energy: -149.917
Base-Backbone interact. energy: -0.001
local terms energy: -158.096956
where:
bonds (distance) C4'-P energy: -29.046
bonds (distance) P-C4' energy: -23.268
flat angles C4'-P-C4' energy: -30.870
flat angles P-C4'-P energy: -25.956
tors. eta vs tors. theta energy: -48.958
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -539.465858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.465858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.120910 (E_RNA)
where:
Base-Base interactions energy: -368.752
where: short stacking energy: -138.932
Base-Backbone interact. energy: -0.001
local terms energy: -171.368120
where:
bonds (distance) C4'-P energy: -32.456
bonds (distance) P-C4' energy: -32.117
flat angles C4'-P-C4' energy: -32.693
flat angles P-C4'-P energy: -27.623
tors. eta vs tors. theta energy: -46.479
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: 5
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -538.414294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.414294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.646935 (E_RNA)
where:
Base-Base interactions energy: -375.279
where: short stacking energy: -140.521
Base-Backbone interact. energy: -0.050
local terms energy: -163.317734
where:
bonds (distance) C4'-P energy: -27.219
bonds (distance) P-C4' energy: -34.029
flat angles C4'-P-C4' energy: -31.847
flat angles P-C4'-P energy: -23.964
tors. eta vs tors. theta energy: -46.258
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: 8
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -540.921921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.921921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.175925 (E_RNA)
where:
Base-Base interactions energy: -384.297
where: short stacking energy: -148.613
Base-Backbone interact. energy: -0.019
local terms energy: -156.859719
where:
bonds (distance) C4'-P energy: -30.202
bonds (distance) P-C4' energy: -22.685
flat angles C4'-P-C4' energy: -31.333
flat angles P-C4'-P energy: -24.447
tors. eta vs tors. theta energy: -48.192
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: 4
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -499.171479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.171479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.490406 (E_RNA)
where:
Base-Base interactions energy: -357.155
where: short stacking energy: -132.475
Base-Backbone interact. energy: -0.069
local terms energy: -142.266256
where:
bonds (distance) C4'-P energy: -27.029
bonds (distance) P-C4' energy: -28.292
flat angles C4'-P-C4' energy: -23.643
flat angles P-C4'-P energy: -19.282
tors. eta vs tors. theta energy: -44.020
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -502.520242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.520242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.702442 (E_RNA)
where:
Base-Base interactions energy: -355.107
where: short stacking energy: -135.460
Base-Backbone interact. energy: -0.157
local terms energy: -147.438624
where:
bonds (distance) C4'-P energy: -23.980
bonds (distance) P-C4' energy: -24.785
flat angles C4'-P-C4' energy: -30.209
flat angles P-C4'-P energy: -22.342
tors. eta vs tors. theta energy: -46.124
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: 8, replica: 9
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -485.955172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.955172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.477188 (E_RNA)
where:
Base-Base interactions energy: -361.319
where: short stacking energy: -136.311
Base-Backbone interact. energy: -0.022
local terms energy: -125.136634
where:
bonds (distance) C4'-P energy: -16.624
bonds (distance) P-C4' energy: -18.136
flat angles C4'-P-C4' energy: -27.546
flat angles P-C4'-P energy: -20.556
tors. eta vs tors. theta energy: -42.275
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: 2
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -487.261398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.261398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.577434 (E_RNA)
where:
Base-Base interactions energy: -357.907
where: short stacking energy: -135.698
Base-Backbone interact. energy: -0.118
local terms energy: -131.438651
where:
bonds (distance) C4'-P energy: -23.518
bonds (distance) P-C4' energy: -12.253
flat angles C4'-P-C4' energy: -30.707
flat angles P-C4'-P energy: -19.400
tors. eta vs tors. theta energy: -45.561
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -476.436515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.436515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.335165 (E_RNA)
where:
Base-Base interactions energy: -345.358
where: short stacking energy: -123.554
Base-Backbone interact. energy: -0.002
local terms energy: -131.975688
where:
bonds (distance) C4'-P energy: -24.491
bonds (distance) P-C4' energy: -22.967
flat angles C4'-P-C4' energy: -25.815
flat angles P-C4'-P energy: -17.430
tors. eta vs tors. theta energy: -41.272
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: 1, replica: 7
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -569.560305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.560305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.652882 (E_RNA)
where:
Base-Base interactions energy: -403.774
where: short stacking energy: -160.724
Base-Backbone interact. energy: -0.002
local terms energy: -165.941422
where:
bonds (distance) C4'-P energy: -24.678
bonds (distance) P-C4' energy: -31.101
flat angles C4'-P-C4' energy: -33.011
flat angles P-C4'-P energy: -26.184
tors. eta vs tors. theta energy: -50.967
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -547.031852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.031852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.112641 (E_RNA)
where:
Base-Base interactions energy: -390.105
where: short stacking energy: -151.460
Base-Backbone interact. energy: 0.624
local terms energy: -158.512688
where:
bonds (distance) C4'-P energy: -28.379
bonds (distance) P-C4' energy: -29.955
flat angles C4'-P-C4' energy: -32.851
flat angles P-C4'-P energy: -22.979
tors. eta vs tors. theta energy: -44.349
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -548.645725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.645725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.693747 (E_RNA)
where:
Base-Base interactions energy: -390.918
where: short stacking energy: -149.949
Base-Backbone interact. energy: -0.044
local terms energy: -157.732220
where:
bonds (distance) C4'-P energy: -26.261
bonds (distance) P-C4' energy: -24.157
flat angles C4'-P-C4' energy: -34.664
flat angles P-C4'-P energy: -23.249
tors. eta vs tors. theta energy: -49.401
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: 6
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -527.206836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.206836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.397028 (E_RNA)
where:
Base-Base interactions energy: -381.930
where: short stacking energy: -145.264
Base-Backbone interact. energy: -0.057
local terms energy: -145.410083
where:
bonds (distance) C4'-P energy: -18.692
bonds (distance) P-C4' energy: -30.417
flat angles C4'-P-C4' energy: -28.107
flat angles P-C4'-P energy: -23.933
tors. eta vs tors. theta energy: -44.261
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: 5, replica: 4
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -509.705240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.705240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.984729 (E_RNA)
where:
Base-Base interactions energy: -374.848
where: short stacking energy: -141.066
Base-Backbone interact. energy: -0.068
local terms energy: -135.068705
where:
bonds (distance) C4'-P energy: -20.194
bonds (distance) P-C4' energy: -24.073
flat angles C4'-P-C4' energy: -23.403
flat angles P-C4'-P energy: -24.428
tors. eta vs tors. theta energy: -42.970
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -515.660135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.660135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.030067 (E_RNA)
where:
Base-Base interactions energy: -363.969
where: short stacking energy: -139.673
Base-Backbone interact. energy: -0.000
local terms energy: -152.060230
where:
bonds (distance) C4'-P energy: -31.161
bonds (distance) P-C4' energy: -22.808
flat angles C4'-P-C4' energy: -31.157
flat angles P-C4'-P energy: -20.276
tors. eta vs tors. theta energy: -46.659
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: 9
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -504.565549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.565549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.248215 (E_RNA)
where:
Base-Base interactions energy: -368.917
where: short stacking energy: -142.317
Base-Backbone interact. energy: -0.001
local terms energy: -136.836529
where:
bonds (distance) C4'-P energy: -21.983
bonds (distance) P-C4' energy: -23.360
flat angles C4'-P-C4' energy: -26.002
flat angles P-C4'-P energy: -20.232
tors. eta vs tors. theta energy: -45.260
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -490.328482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.328482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.433010 (E_RNA)
where:
Base-Base interactions energy: -358.764
where: short stacking energy: -128.036
Base-Backbone interact. energy: -0.078
local terms energy: -131.591337
where:
bonds (distance) C4'-P energy: -24.976
bonds (distance) P-C4' energy: -18.691
flat angles C4'-P-C4' energy: -24.184
flat angles P-C4'-P energy: -21.915
tors. eta vs tors. theta energy: -41.825
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -490.475879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.475879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.679038 (E_RNA)
where:
Base-Base interactions energy: -358.890
where: short stacking energy: -129.166
Base-Backbone interact. energy: -0.004
local terms energy: -131.785750
where:
bonds (distance) C4'-P energy: -21.620
bonds (distance) P-C4' energy: -23.357
flat angles C4'-P-C4' energy: -27.194
flat angles P-C4'-P energy: -18.224
tors. eta vs tors. theta energy: -41.391
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: 10, replica: 2
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -478.064913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.064913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.648374 (E_RNA)
where:
Base-Base interactions energy: -346.523
where: short stacking energy: -128.405
Base-Backbone interact. energy: -0.157
local terms energy: -133.076893
where:
bonds (distance) C4'-P energy: -19.436
bonds (distance) P-C4' energy: -23.458
flat angles C4'-P-C4' energy: -30.162
flat angles P-C4'-P energy: -15.004
tors. eta vs tors. theta energy: -45.016
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -556.151450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.151450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.226306 (E_RNA)
where:
Base-Base interactions energy: -390.965
where: short stacking energy: -152.140
Base-Backbone interact. energy: -0.015
local terms energy: -165.246277
where:
bonds (distance) C4'-P energy: -25.928
bonds (distance) P-C4' energy: -27.816
flat angles C4'-P-C4' energy: -33.950
flat angles P-C4'-P energy: -29.061
tors. eta vs tors. theta energy: -48.492
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -564.746102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.746102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.987586 (E_RNA)
where:
Base-Base interactions energy: -394.731
where: short stacking energy: -153.556
Base-Backbone interact. energy: -0.001
local terms energy: -170.255385
where:
bonds (distance) C4'-P energy: -29.725
bonds (distance) P-C4' energy: -31.774
flat angles C4'-P-C4' energy: -36.504
flat angles P-C4'-P energy: -23.178
tors. eta vs tors. theta energy: -49.074
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: 3
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -542.842412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.842412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.941430 (E_RNA)
where:
Base-Base interactions energy: -381.823
where: short stacking energy: -143.333
Base-Backbone interact. energy: 0.937
local terms energy: -162.239383
where:
bonds (distance) C4'-P energy: -25.245
bonds (distance) P-C4' energy: -31.936
flat angles C4'-P-C4' energy: -30.974
flat angles P-C4'-P energy: -25.248
tors. eta vs tors. theta energy: -48.836
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -521.763742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.763742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.216083 (E_RNA)
where:
Base-Base interactions energy: -370.140
where: short stacking energy: -141.760
Base-Backbone interact. energy: -0.217
local terms energy: -151.859546
where:
bonds (distance) C4'-P energy: -23.566
bonds (distance) P-C4' energy: -28.289
flat angles C4'-P-C4' energy: -36.357
flat angles P-C4'-P energy: -21.179
tors. eta vs tors. theta energy: -42.469
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -522.759064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.759064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.009434 (E_RNA)
where:
Base-Base interactions energy: -379.300
where: short stacking energy: -146.239
Base-Backbone interact. energy: -0.052
local terms energy: -143.722276
where:
bonds (distance) C4'-P energy: -24.326
bonds (distance) P-C4' energy: -27.940
flat angles C4'-P-C4' energy: -25.178
flat angles P-C4'-P energy: -23.046
tors. eta vs tors. theta energy: -43.233
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -514.272235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.272235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.618694 (E_RNA)
where:
Base-Base interactions energy: -364.829
where: short stacking energy: -145.751
Base-Backbone interact. energy: -0.140
local terms energy: -149.650168
where:
bonds (distance) C4'-P energy: -25.862
bonds (distance) P-C4' energy: -23.681
flat angles C4'-P-C4' energy: -28.373
flat angles P-C4'-P energy: -24.876
tors. eta vs tors. theta energy: -46.858
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: 7, replica: 9
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -501.115480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.115480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.344926 (E_RNA)
where:
Base-Base interactions energy: -369.065
where: short stacking energy: -146.275
Base-Backbone interact. energy: -0.037
local terms energy: -132.243132
where:
bonds (distance) C4'-P energy: -22.028
bonds (distance) P-C4' energy: -20.258
flat angles C4'-P-C4' energy: -31.200
flat angles P-C4'-P energy: -15.722
tors. eta vs tors. theta energy: -43.035
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: 1
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -487.195473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.195473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.771561 (E_RNA)
where:
Base-Base interactions energy: -348.756
where: short stacking energy: -132.344
Base-Backbone interact. energy: -0.001
local terms energy: -139.014765
where:
bonds (distance) C4'-P energy: -24.181
bonds (distance) P-C4' energy: -20.928
flat angles C4'-P-C4' energy: -27.737
flat angles P-C4'-P energy: -23.621
tors. eta vs tors. theta energy: -42.549
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: 9, replica: 10
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -476.174236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.174236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.578640 (E_RNA)
where:
Base-Base interactions energy: -343.428
where: short stacking energy: -131.077
Base-Backbone interact. energy: -0.009
local terms energy: -133.142154
where:
bonds (distance) C4'-P energy: -24.267
bonds (distance) P-C4' energy: -23.595
flat angles C4'-P-C4' energy: -26.185
flat angles P-C4'-P energy: -17.257
tors. eta vs tors. theta energy: -41.838
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: 10, replica: 2
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -469.209126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.209126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.124306 (E_RNA)
where:
Base-Base interactions energy: -322.218
where: short stacking energy: -124.143
Base-Backbone interact. energy: -0.124
local terms energy: -149.781962
where:
bonds (distance) C4'-P energy: -26.896
bonds (distance) P-C4' energy: -23.854
flat angles C4'-P-C4' energy: -31.669
flat angles P-C4'-P energy: -24.838
tors. eta vs tors. theta energy: -42.525
Dist. restrs. and SS energy: 2.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -564.230168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.230168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.501813 (E_RNA)
where:
Base-Base interactions energy: -396.482
where: short stacking energy: -156.575
Base-Backbone interact. energy: -0.008
local terms energy: -168.011320
where:
bonds (distance) C4'-P energy: -30.984
bonds (distance) P-C4' energy: -24.914
flat angles C4'-P-C4' energy: -33.588
flat angles P-C4'-P energy: -27.869
tors. eta vs tors. theta energy: -50.656
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: 5
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -557.513719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.513719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.714980 (E_RNA)
where:
Base-Base interactions energy: -399.465
where: short stacking energy: -155.007
Base-Backbone interact. energy: -0.003
local terms energy: -158.246567
where:
bonds (distance) C4'-P energy: -27.906
bonds (distance) P-C4' energy: -26.371
flat angles C4'-P-C4' energy: -31.099
flat angles P-C4'-P energy: -24.582
tors. eta vs tors. theta energy: -48.289
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: 4
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -539.884713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.884713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.077525 (E_RNA)
where:
Base-Base interactions energy: -378.049
where: short stacking energy: -143.234
Base-Backbone interact. energy: -0.044
local terms energy: -161.984137
where:
bonds (distance) C4'-P energy: -23.812
bonds (distance) P-C4' energy: -30.255
flat angles C4'-P-C4' energy: -36.101
flat angles P-C4'-P energy: -22.125
tors. eta vs tors. theta energy: -49.691
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -523.343820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.343820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.550030 (E_RNA)
where:
Base-Base interactions energy: -378.394
where: short stacking energy: -144.562
Base-Backbone interact. energy: -0.274
local terms energy: -144.881923
where:
bonds (distance) C4'-P energy: -21.698
bonds (distance) P-C4' energy: -20.186
flat angles C4'-P-C4' energy: -33.277
flat angles P-C4'-P energy: -24.652
tors. eta vs tors. theta energy: -45.068
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: 8
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -516.694678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.694678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.482138 (E_RNA)
where:
Base-Base interactions energy: -365.587
where: short stacking energy: -146.924
Base-Backbone interact. energy: -0.022
local terms energy: -151.872885
where:
bonds (distance) C4'-P energy: -27.377
bonds (distance) P-C4' energy: -25.543
flat angles C4'-P-C4' energy: -28.782
flat angles P-C4'-P energy: -24.163
tors. eta vs tors. theta energy: -46.008
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: 6, replica: 6
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -514.859252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.859252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.242529 (E_RNA)
where:
Base-Base interactions energy: -374.778
where: short stacking energy: -144.893
Base-Backbone interact. energy: 1.247
local terms energy: -141.711745
where:
bonds (distance) C4'-P energy: -28.343
bonds (distance) P-C4' energy: -18.954
flat angles C4'-P-C4' energy: -29.168
flat angles P-C4'-P energy: -22.290
tors. eta vs tors. theta energy: -42.958
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: 7, replica: 1
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -508.779569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.779569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.411530 (E_RNA)
where:
Base-Base interactions energy: -365.642
where: short stacking energy: -139.025
Base-Backbone interact. energy: -0.848
local terms energy: -142.921855
where:
bonds (distance) C4'-P energy: -23.688
bonds (distance) P-C4' energy: -28.235
flat angles C4'-P-C4' energy: -28.526
flat angles P-C4'-P energy: -15.735
tors. eta vs tors. theta energy: -46.737
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: 9
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -492.402746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.402746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.616635 (E_RNA)
where:
Base-Base interactions energy: -358.518
where: short stacking energy: -134.648
Base-Backbone interact. energy: -0.004
local terms energy: -134.094556
where:
bonds (distance) C4'-P energy: -21.874
bonds (distance) P-C4' energy: -21.211
flat angles C4'-P-C4' energy: -29.372
flat angles P-C4'-P energy: -19.404
tors. eta vs tors. theta energy: -42.233
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: 9, replica: 2
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -483.757939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.757939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.005873 (E_RNA)
where:
Base-Base interactions energy: -345.232
where: short stacking energy: -125.112
Base-Backbone interact. energy: -0.010
local terms energy: -138.764063
where:
bonds (distance) C4'-P energy: -19.715
bonds (distance) P-C4' energy: -27.770
flat angles C4'-P-C4' energy: -25.784
flat angles P-C4'-P energy: -24.211
tors. eta vs tors. theta energy: -41.285
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: 10, replica: 10
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -459.652941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.652941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.934635 (E_RNA)
where:
Base-Base interactions energy: -328.743
where: short stacking energy: -116.529
Base-Backbone interact. energy: -0.368
local terms energy: -130.823312
where:
bonds (distance) C4'-P energy: -19.329
bonds (distance) P-C4' energy: -24.545
flat angles C4'-P-C4' energy: -30.125
flat angles P-C4'-P energy: -17.323
tors. eta vs tors. theta energy: -39.501
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: 1, replica: 7
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -562.751393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.751393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.076558 (E_RNA)
where:
Base-Base interactions energy: -396.516
where: short stacking energy: -153.367
Base-Backbone interact. energy: -0.899
local terms energy: -165.966662
where:
bonds (distance) C4'-P energy: -31.141
bonds (distance) P-C4' energy: -31.187
flat angles C4'-P-C4' energy: -32.864
flat angles P-C4'-P energy: -20.931
tors. eta vs tors. theta energy: -49.844
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -553.490435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.490435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.661424 (E_RNA)
where:
Base-Base interactions energy: -403.049
where: short stacking energy: -155.712
Base-Backbone interact. energy: -0.002
local terms energy: -151.107309
where:
bonds (distance) C4'-P energy: -18.737
bonds (distance) P-C4' energy: -30.561
flat angles C4'-P-C4' energy: -29.115
flat angles P-C4'-P energy: -21.972
tors. eta vs tors. theta energy: -50.723
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -540.928729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.928729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.985487 (E_RNA)
where:
Base-Base interactions energy: -386.740
where: short stacking energy: -148.452
Base-Backbone interact. energy: -0.120
local terms energy: -154.125606
where:
bonds (distance) C4'-P energy: -29.303
bonds (distance) P-C4' energy: -22.281
flat angles C4'-P-C4' energy: -31.202
flat angles P-C4'-P energy: -25.726
tors. eta vs tors. theta energy: -45.613
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: 4, replica: 3
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -538.881426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.881426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.019803 (E_RNA)
where:
Base-Base interactions energy: -383.102
where: short stacking energy: -146.202
Base-Backbone interact. energy: -0.002
local terms energy: -157.126672
where:
bonds (distance) C4'-P energy: -28.263
bonds (distance) P-C4' energy: -28.368
flat angles C4'-P-C4' energy: -30.253
flat angles P-C4'-P energy: -22.331
tors. eta vs tors. theta energy: -47.912
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -527.128313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.128313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.271423 (E_RNA)
where:
Base-Base interactions energy: -370.200
where: short stacking energy: -135.679
Base-Backbone interact. energy: -0.012
local terms energy: -157.059876
where:
bonds (distance) C4'-P energy: -27.695
bonds (distance) P-C4' energy: -30.198
flat angles C4'-P-C4' energy: -31.346
flat angles P-C4'-P energy: -24.829
tors. eta vs tors. theta energy: -42.992
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: 6, replica: 6
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -528.886010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.886010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.969411 (E_RNA)
where:
Base-Base interactions energy: -388.973
where: short stacking energy: -150.809
Base-Backbone interact. energy: -0.026
local terms energy: -139.969966
where:
bonds (distance) C4'-P energy: -19.803
bonds (distance) P-C4' energy: -17.826
flat angles C4'-P-C4' energy: -32.248
flat angles P-C4'-P energy: -22.040
tors. eta vs tors. theta energy: -48.052
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -507.382509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.382509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.615909 (E_RNA)
where:
Base-Base interactions energy: -366.198
where: short stacking energy: -135.789
Base-Backbone interact. energy: -0.244
local terms energy: -141.174536
where:
bonds (distance) C4'-P energy: -26.899
bonds (distance) P-C4' energy: -19.723
flat angles C4'-P-C4' energy: -30.317
flat angles P-C4'-P energy: -19.115
tors. eta vs tors. theta energy: -45.120
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: 8, replica: 2
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -503.730540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.730540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.078389 (E_RNA)
where:
Base-Base interactions energy: -370.870
where: short stacking energy: -141.748
Base-Backbone interact. energy: -0.038
local terms energy: -133.656195
where:
bonds (distance) C4'-P energy: -15.971
bonds (distance) P-C4' energy: -19.843
flat angles C4'-P-C4' energy: -27.789
flat angles P-C4'-P energy: -22.883
tors. eta vs tors. theta energy: -47.170
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -477.417977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.417977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.960149 (E_RNA)
where:
Base-Base interactions energy: -343.143
where: short stacking energy: -129.800
Base-Backbone interact. energy: 1.040
local terms energy: -135.857628
where:
bonds (distance) C4'-P energy: -24.231
bonds (distance) P-C4' energy: -23.813
flat angles C4'-P-C4' energy: -28.409
flat angles P-C4'-P energy: -20.164
tors. eta vs tors. theta energy: -39.240
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: 10
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -474.538679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.538679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.934706 (E_RNA)
where:
Base-Base interactions energy: -346.365
where: short stacking energy: -129.562
Base-Backbone interact. energy: -0.007
local terms energy: -128.563117
where:
bonds (distance) C4'-P energy: -16.883
bonds (distance) P-C4' energy: -16.303
flat angles C4'-P-C4' energy: -29.145
flat angles P-C4'-P energy: -23.417
tors. eta vs tors. theta energy: -42.816
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: 1, replica: 5
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -560.068645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.068645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.134757 (E_RNA)
where:
Base-Base interactions energy: -396.138
where: short stacking energy: -150.642
Base-Backbone interact. energy: -0.419
local terms energy: -165.160038
where:
bonds (distance) C4'-P energy: -28.347
bonds (distance) P-C4' energy: -30.836
flat angles C4'-P-C4' energy: -30.845
flat angles P-C4'-P energy: -26.299
tors. eta vs tors. theta energy: -48.834
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -565.644715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.644715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.752132 (E_RNA)
where:
Base-Base interactions energy: -389.997
where: short stacking energy: -156.862
Base-Backbone interact. energy: -0.093
local terms energy: -175.661708
where:
bonds (distance) C4'-P energy: -32.921
bonds (distance) P-C4' energy: -31.400
flat angles C4'-P-C4' energy: -34.840
flat angles P-C4'-P energy: -27.462
tors. eta vs tors. theta energy: -49.038
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: 3, replica: 3
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -547.172280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.172280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.453093 (E_RNA)
where:
Base-Base interactions energy: -385.905
where: short stacking energy: -150.695
Base-Backbone interact. energy: -0.000
local terms energy: -162.303773
where:
bonds (distance) C4'-P energy: -26.158
bonds (distance) P-C4' energy: -31.065
flat angles C4'-P-C4' energy: -33.742
flat angles P-C4'-P energy: -22.927
tors. eta vs tors. theta energy: -48.412
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -529.768143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.768143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.106789 (E_RNA)
where:
Base-Base interactions energy: -374.045
where: short stacking energy: -148.516
Base-Backbone interact. energy: -0.000
local terms energy: -156.061450
where:
bonds (distance) C4'-P energy: -26.833
bonds (distance) P-C4' energy: -28.508
flat angles C4'-P-C4' energy: -32.566
flat angles P-C4'-P energy: -25.960
tors. eta vs tors. theta energy: -42.194
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: 8
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -518.756541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.756541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.869280 (E_RNA)
where:
Base-Base interactions energy: -369.587
where: short stacking energy: -134.830
Base-Backbone interact. energy: -0.138
local terms energy: -149.144829
where:
bonds (distance) C4'-P energy: -23.959
bonds (distance) P-C4' energy: -27.418
flat angles C4'-P-C4' energy: -30.455
flat angles P-C4'-P energy: -24.650
tors. eta vs tors. theta energy: -42.663
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: 6, replica: 6
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -523.830706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.830706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.174467 (E_RNA)
where:
Base-Base interactions energy: -372.794
where: short stacking energy: -139.446
Base-Backbone interact. energy: -0.000
local terms energy: -152.178396
where:
bonds (distance) C4'-P energy: -25.091
bonds (distance) P-C4' energy: -24.838
flat angles C4'-P-C4' energy: -31.931
flat angles P-C4'-P energy: -21.563
tors. eta vs tors. theta energy: -48.755
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -505.942850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.942850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.570922 (E_RNA)
where:
Base-Base interactions energy: -366.263
where: short stacking energy: -135.871
Base-Backbone interact. energy: -0.001
local terms energy: -140.306557
where:
bonds (distance) C4'-P energy: -14.648
bonds (distance) P-C4' energy: -28.791
flat angles C4'-P-C4' energy: -29.667
flat angles P-C4'-P energy: -23.509
tors. eta vs tors. theta energy: -43.691
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: 2
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -494.678405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.678405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.942967 (E_RNA)
where:
Base-Base interactions energy: -359.258
where: short stacking energy: -131.825
Base-Backbone interact. energy: -0.206
local terms energy: -137.094763
where:
bonds (distance) C4'-P energy: -20.904
bonds (distance) P-C4' energy: -26.709
flat angles C4'-P-C4' energy: -28.209
flat angles P-C4'-P energy: -20.655
tors. eta vs tors. theta energy: -40.619
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -482.119337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.119337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.722059 (E_RNA)
where:
Base-Base interactions energy: -353.266
where: short stacking energy: -131.384
Base-Backbone interact. energy: -0.031
local terms energy: -129.425570
where:
bonds (distance) C4'-P energy: -12.642
bonds (distance) P-C4' energy: -27.047
flat angles C4'-P-C4' energy: -24.817
flat angles P-C4'-P energy: -19.278
tors. eta vs tors. theta energy: -45.642
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: 414
Temperature: 1.350000
Total energy: -469.914285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.914285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.833199 (E_RNA)
where:
Base-Base interactions energy: -343.433
where: short stacking energy: -127.931
Base-Backbone interact. energy: -0.817
local terms energy: -126.582504
where:
bonds (distance) C4'-P energy: -16.917
bonds (distance) P-C4' energy: -19.247
flat angles C4'-P-C4' energy: -26.982
flat angles P-C4'-P energy: -23.027
tors. eta vs tors. theta energy: -40.409
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: 1, replica: 5
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -552.409988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.409988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.742618 (E_RNA)
where:
Base-Base interactions energy: -389.145
where: short stacking energy: -151.850
Base-Backbone interact. energy: -0.002
local terms energy: -164.997578
where:
bonds (distance) C4'-P energy: -29.454
bonds (distance) P-C4' energy: -31.395
flat angles C4'-P-C4' energy: -34.203
flat angles P-C4'-P energy: -20.045
tors. eta vs tors. theta energy: -49.901
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -554.326444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.326444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.624273 (E_RNA)
where:
Base-Base interactions energy: -395.630
where: short stacking energy: -153.879
Base-Backbone interact. energy: -0.288
local terms energy: -159.655593
where:
bonds (distance) C4'-P energy: -26.853
bonds (distance) P-C4' energy: -28.989
flat angles C4'-P-C4' energy: -32.687
flat angles P-C4'-P energy: -23.854
tors. eta vs tors. theta energy: -47.273
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -548.796269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.796269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.006731 (E_RNA)
where:
Base-Base interactions energy: -392.056
where: short stacking energy: -154.170
Base-Backbone interact. energy: -0.003
local terms energy: -156.946895
where:
bonds (distance) C4'-P energy: -23.985
bonds (distance) P-C4' energy: -23.073
flat angles C4'-P-C4' energy: -32.610
flat angles P-C4'-P energy: -26.809
tors. eta vs tors. theta energy: -50.470
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -533.190551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.190551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.341794 (E_RNA)
where:
Base-Base interactions energy: -383.908
where: short stacking energy: -145.901
Base-Backbone interact. energy: -0.135
local terms energy: -149.299302
where:
bonds (distance) C4'-P energy: -22.967
bonds (distance) P-C4' energy: -22.470
flat angles C4'-P-C4' energy: -29.825
flat angles P-C4'-P energy: -26.247
tors. eta vs tors. theta energy: -47.790
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: 4
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -523.904999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.904999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.955321 (E_RNA)
where:
Base-Base interactions energy: -372.392
where: short stacking energy: -145.301
Base-Backbone interact. energy: -0.012
local terms energy: -151.550684
where:
bonds (distance) C4'-P energy: -22.258
bonds (distance) P-C4' energy: -24.611
flat angles C4'-P-C4' energy: -30.319
flat angles P-C4'-P energy: -25.889
tors. eta vs tors. theta energy: -48.474
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -521.924879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.924879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.088422 (E_RNA)
where:
Base-Base interactions energy: -368.720
where: short stacking energy: -136.118
Base-Backbone interact. energy: -0.067
local terms energy: -153.301645
where:
bonds (distance) C4'-P energy: -24.111
bonds (distance) P-C4' energy: -31.077
flat angles C4'-P-C4' energy: -28.427
flat angles P-C4'-P energy: -21.271
tors. eta vs tors. theta energy: -48.416
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: 7, replica: 1
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -501.076396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.076396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.710269 (E_RNA)
where:
Base-Base interactions energy: -362.644
where: short stacking energy: -140.618
Base-Backbone interact. energy: -0.048
local terms energy: -139.018106
where:
bonds (distance) C4'-P energy: -18.844
bonds (distance) P-C4' energy: -25.469
flat angles C4'-P-C4' energy: -26.861
flat angles P-C4'-P energy: -24.144
tors. eta vs tors. theta energy: -43.700
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: 8, replica: 10
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -491.865348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.865348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.441793 (E_RNA)
where:
Base-Base interactions energy: -355.068
where: short stacking energy: -129.186
Base-Backbone interact. energy: -0.004
local terms energy: -137.369571
where:
bonds (distance) C4'-P energy: -26.570
bonds (distance) P-C4' energy: -26.790
flat angles C4'-P-C4' energy: -24.279
flat angles P-C4'-P energy: -16.661
tors. eta vs tors. theta energy: -43.070
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: 9, replica: 2
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -460.872099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.872099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.396364 (E_RNA)
where:
Base-Base interactions energy: -339.526
where: short stacking energy: -127.218
Base-Backbone interact. energy: 5.594
local terms energy: -127.465073
where:
bonds (distance) C4'-P energy: -24.588
bonds (distance) P-C4' energy: -18.298
flat angles C4'-P-C4' energy: -31.803
flat angles P-C4'-P energy: -11.116
tors. eta vs tors. theta energy: -41.660
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: 10, replica: 9
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -490.515072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.515072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.948956 (E_RNA)
where:
Base-Base interactions energy: -344.629
where: short stacking energy: -126.586
Base-Backbone interact. energy: -0.005
local terms energy: -146.314986
where:
bonds (distance) C4'-P energy: -22.204
bonds (distance) P-C4' energy: -29.652
flat angles C4'-P-C4' energy: -29.322
flat angles P-C4'-P energy: -20.730
tors. eta vs tors. theta energy: -44.407
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: 1, replica: 3
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -545.788956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.788956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.191121 (E_RNA)
where:
Base-Base interactions energy: -394.041
where: short stacking energy: -153.866
Base-Backbone interact. energy: -0.002
local terms energy: -152.147765
where:
bonds (distance) C4'-P energy: -23.528
bonds (distance) P-C4' energy: -26.059
flat angles C4'-P-C4' energy: -32.863
flat angles P-C4'-P energy: -23.686
tors. eta vs tors. theta energy: -46.012
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -539.709089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.709089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.853101 (E_RNA)
where:
Base-Base interactions energy: -387.368
where: short stacking energy: -153.490
Base-Backbone interact. energy: -0.060
local terms energy: -152.425504
where:
bonds (distance) C4'-P energy: -24.083
bonds (distance) P-C4' energy: -31.367
flat angles C4'-P-C4' energy: -29.958
flat angles P-C4'-P energy: -20.296
tors. eta vs tors. theta energy: -46.721
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -543.668942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.668942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.757927 (E_RNA)
where:
Base-Base interactions energy: -387.158
where: short stacking energy: -152.836
Base-Backbone interact. energy: -0.002
local terms energy: -156.598377
where:
bonds (distance) C4'-P energy: -29.790
bonds (distance) P-C4' energy: -24.036
flat angles C4'-P-C4' energy: -31.475
flat angles P-C4'-P energy: -19.856
tors. eta vs tors. theta energy: -51.441
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -540.745334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.745334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.082296 (E_RNA)
where:
Base-Base interactions energy: -388.731
where: short stacking energy: -147.782
Base-Backbone interact. energy: -0.043
local terms energy: -152.308516
where:
bonds (distance) C4'-P energy: -27.981
bonds (distance) P-C4' energy: -24.024
flat angles C4'-P-C4' energy: -29.265
flat angles P-C4'-P energy: -19.936
tors. eta vs tors. theta energy: -51.102
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: 5, replica: 6
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -531.609616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.609616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.852419 (E_RNA)
where:
Base-Base interactions energy: -380.285
where: short stacking energy: -142.930
Base-Backbone interact. energy: -0.156
local terms energy: -151.411879
where:
bonds (distance) C4'-P energy: -24.850
bonds (distance) P-C4' energy: -22.929
flat angles C4'-P-C4' energy: -31.513
flat angles P-C4'-P energy: -25.949
tors. eta vs tors. theta energy: -46.171
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: 4
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -524.363017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.363017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.706258 (E_RNA)
where:
Base-Base interactions energy: -362.493
where: short stacking energy: -135.434
Base-Backbone interact. energy: -0.006
local terms energy: -162.207326
where:
bonds (distance) C4'-P energy: -28.909
bonds (distance) P-C4' energy: -33.006
flat angles C4'-P-C4' energy: -30.118
flat angles P-C4'-P energy: -26.857
tors. eta vs tors. theta energy: -43.319
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: 7, replica: 1
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -505.745067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.745067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.068856 (E_RNA)
where:
Base-Base interactions energy: -361.885
where: short stacking energy: -132.121
Base-Backbone interact. energy: -0.004
local terms energy: -144.179599
where:
bonds (distance) C4'-P energy: -20.899
bonds (distance) P-C4' energy: -32.498
flat angles C4'-P-C4' energy: -26.378
flat angles P-C4'-P energy: -14.876
tors. eta vs tors. theta energy: -49.529
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: 8, replica: 10
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -485.220086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.220086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.521121 (E_RNA)
where:
Base-Base interactions energy: -362.609
where: short stacking energy: -128.871
Base-Backbone interact. energy: 0.456
local terms energy: -123.368781
where:
bonds (distance) C4'-P energy: -26.839
bonds (distance) P-C4' energy: -15.372
flat angles C4'-P-C4' energy: -21.197
flat angles P-C4'-P energy: -16.673
tors. eta vs tors. theta energy: -43.287
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: 9
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -498.473276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.473276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.733244 (E_RNA)
where:
Base-Base interactions energy: -363.434
where: short stacking energy: -138.760
Base-Backbone interact. energy: -0.573
local terms energy: -137.698434
where:
bonds (distance) C4'-P energy: -22.000
bonds (distance) P-C4' energy: -28.456
flat angles C4'-P-C4' energy: -22.806
flat angles P-C4'-P energy: -21.470
tors. eta vs tors. theta energy: -42.967
Dist. restrs. and SS energy: 0.260 (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: 2
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -465.652704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.652704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.039649 (E_RNA)
where:
Base-Base interactions energy: -353.790
where: short stacking energy: -130.569
Base-Backbone interact. energy: -0.030
local terms energy: -112.219050
where:
bonds (distance) C4'-P energy: -12.768
bonds (distance) P-C4' energy: -24.289
flat angles C4'-P-C4' energy: -23.759
flat angles P-C4'-P energy: -16.611
tors. eta vs tors. theta energy: -34.793
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: 3
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -566.671847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.671847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.732755 (E_RNA)
where:
Base-Base interactions energy: -406.239
where: short stacking energy: -156.926
Base-Backbone interact. energy: -0.148
local terms energy: -160.586735
where:
bonds (distance) C4'-P energy: -24.836
bonds (distance) P-C4' energy: -23.286
flat angles C4'-P-C4' energy: -34.484
flat angles P-C4'-P energy: -26.904
tors. eta vs tors. theta energy: -51.076
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -550.520712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.520712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.838985 (E_RNA)
where:
Base-Base interactions energy: -386.937
where: short stacking energy: -153.889
Base-Backbone interact. energy: -0.005
local terms energy: -165.494853
where:
bonds (distance) C4'-P energy: -26.782
bonds (distance) P-C4' energy: -33.344
flat angles C4'-P-C4' energy: -29.472
flat angles P-C4'-P energy: -24.929
tors. eta vs tors. theta energy: -50.968
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -540.632722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.632722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.804365 (E_RNA)
where:
Base-Base interactions energy: -380.667
where: short stacking energy: -149.250
Base-Backbone interact. energy: -0.037
local terms energy: -160.101020
where:
bonds (distance) C4'-P energy: -24.696
bonds (distance) P-C4' energy: -31.279
flat angles C4'-P-C4' energy: -28.983
flat angles P-C4'-P energy: -23.937
tors. eta vs tors. theta energy: -51.206
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: 7
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -541.386960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.386960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.540361 (E_RNA)
where:
Base-Base interactions energy: -395.658
where: short stacking energy: -153.781
Base-Backbone interact. energy: -0.001
local terms energy: -145.881203
where:
bonds (distance) C4'-P energy: -19.473
bonds (distance) P-C4' energy: -30.893
flat angles C4'-P-C4' energy: -26.877
flat angles P-C4'-P energy: -20.982
tors. eta vs tors. theta energy: -47.656
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: 6
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -529.067613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.067613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.371131 (E_RNA)
where:
Base-Base interactions energy: -388.753
where: short stacking energy: -149.339
Base-Backbone interact. energy: -0.046
local terms energy: -140.572260
where:
bonds (distance) C4'-P energy: -19.719
bonds (distance) P-C4' energy: -20.861
flat angles C4'-P-C4' energy: -30.033
flat angles P-C4'-P energy: -23.369
tors. eta vs tors. theta energy: -46.590
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -495.148312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.148312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.306498 (E_RNA)
where:
Base-Base interactions energy: -368.009
where: short stacking energy: -139.231
Base-Backbone interact. energy: -0.139
local terms energy: -127.157771
where:
bonds (distance) C4'-P energy: -17.968
bonds (distance) P-C4' energy: -17.965
flat angles C4'-P-C4' energy: -27.799
flat angles P-C4'-P energy: -21.936
tors. eta vs tors. theta energy: -41.490
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: 7, replica: 4
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -512.063449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.063449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.575082 (E_RNA)
where:
Base-Base interactions energy: -362.296
where: short stacking energy: -139.456
Base-Backbone interact. energy: -0.158
local terms energy: -150.120587
where:
bonds (distance) C4'-P energy: -28.711
bonds (distance) P-C4' energy: -24.685
flat angles C4'-P-C4' energy: -27.916
flat angles P-C4'-P energy: -25.850
tors. eta vs tors. theta energy: -42.958
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: 9
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -499.200778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.200778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.347595 (E_RNA)
where:
Base-Base interactions energy: -362.283
where: short stacking energy: -140.043
Base-Backbone interact. energy: -0.218
local terms energy: -136.846812
where:
bonds (distance) C4'-P energy: -23.847
bonds (distance) P-C4' energy: -17.987
flat angles C4'-P-C4' energy: -30.687
flat angles P-C4'-P energy: -20.441
tors. eta vs tors. theta energy: -43.885
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: 9, replica: 10
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -481.085951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.085951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.523352 (E_RNA)
where:
Base-Base interactions energy: -342.295
where: short stacking energy: -126.893
Base-Backbone interact. energy: 1.550
local terms energy: -140.778579
where:
bonds (distance) C4'-P energy: -25.754
bonds (distance) P-C4' energy: -23.279
flat angles C4'-P-C4' energy: -32.652
flat angles P-C4'-P energy: -18.783
tors. eta vs tors. theta energy: -40.310
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: 2
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -465.199809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.199809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.421796 (E_RNA)
where:
Base-Base interactions energy: -336.340
where: short stacking energy: -129.627
Base-Backbone interact. energy: -0.049
local terms energy: -130.032014
where:
bonds (distance) C4'-P energy: -20.396
bonds (distance) P-C4' energy: -24.110
flat angles C4'-P-C4' energy: -24.536
flat angles P-C4'-P energy: -20.809
tors. eta vs tors. theta energy: -40.181
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: 1, replica: 3
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -563.501414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.501414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.940308 (E_RNA)
where:
Base-Base interactions energy: -394.848
where: short stacking energy: -158.807
Base-Backbone interact. energy: -0.241
local terms energy: -169.756877
where:
bonds (distance) C4'-P energy: -29.884
bonds (distance) P-C4' energy: -29.661
flat angles C4'-P-C4' energy: -35.169
flat angles P-C4'-P energy: -25.432
tors. eta vs tors. theta energy: -49.611
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -548.613311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.613311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.823909 (E_RNA)
where:
Base-Base interactions energy: -389.984
where: short stacking energy: -151.653
Base-Backbone interact. energy: -0.124
local terms energy: -161.870232
where:
bonds (distance) C4'-P energy: -31.270
bonds (distance) P-C4' energy: -27.200
flat angles C4'-P-C4' energy: -30.703
flat angles P-C4'-P energy: -26.193
tors. eta vs tors. theta energy: -46.504
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.154 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -545.265413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.265413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.423657 (E_RNA)
where:
Base-Base interactions energy: -386.494
where: short stacking energy: -151.941
Base-Backbone interact. energy: -0.007
local terms energy: -160.047204
where:
bonds (distance) C4'-P energy: -31.655
bonds (distance) P-C4' energy: -28.919
flat angles C4'-P-C4' energy: -29.368
flat angles P-C4'-P energy: -22.220
tors. eta vs tors. theta energy: -47.886
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -542.737798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.737798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.351373 (E_RNA)
where:
Base-Base interactions energy: -380.059
where: short stacking energy: -144.007
Base-Backbone interact. energy: -0.001
local terms energy: -163.533122
where:
bonds (distance) C4'-P energy: -24.544
bonds (distance) P-C4' energy: -29.630
flat angles C4'-P-C4' energy: -35.718
flat angles P-C4'-P energy: -22.501
tors. eta vs tors. theta energy: -51.140
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -522.157910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.157910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.453802 (E_RNA)
where:
Base-Base interactions energy: -377.718
where: short stacking energy: -144.001
Base-Backbone interact. energy: -0.108
local terms energy: -145.825518
where:
bonds (distance) C4'-P energy: -28.321
bonds (distance) P-C4' energy: -26.470
flat angles C4'-P-C4' energy: -26.617
flat angles P-C4'-P energy: -21.474
tors. eta vs tors. theta energy: -42.943
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -501.402794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.402794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.998639 (E_RNA)
where:
Base-Base interactions energy: -366.364
where: short stacking energy: -136.256
Base-Backbone interact. energy: -0.011
local terms energy: -135.623500
where:
bonds (distance) C4'-P energy: -30.636
bonds (distance) P-C4' energy: -21.782
flat angles C4'-P-C4' energy: -28.521
flat angles P-C4'-P energy: -16.940
tors. eta vs tors. theta energy: -37.745
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: 4
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -505.363421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.363421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.716323 (E_RNA)
where:
Base-Base interactions energy: -364.081
where: short stacking energy: -141.343
Base-Backbone interact. energy: -0.160
local terms energy: -141.475873
where:
bonds (distance) C4'-P energy: -26.450
bonds (distance) P-C4' energy: -19.078
flat angles C4'-P-C4' energy: -28.860
flat angles P-C4'-P energy: -22.705
tors. eta vs tors. theta energy: -44.382
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: 9
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -504.763189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.763189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.222507 (E_RNA)
where:
Base-Base interactions energy: -362.631
where: short stacking energy: -139.463
Base-Backbone interact. energy: -0.173
local terms energy: -142.914458
where:
bonds (distance) C4'-P energy: -22.545
bonds (distance) P-C4' energy: -23.654
flat angles C4'-P-C4' energy: -29.328
flat angles P-C4'-P energy: -21.536
tors. eta vs tors. theta energy: -45.852
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -492.408264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.408264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.675128 (E_RNA)
where:
Base-Base interactions energy: -353.069
where: short stacking energy: -129.813
Base-Backbone interact. energy: -0.230
local terms energy: -139.376083
where:
bonds (distance) C4'-P energy: -24.413
bonds (distance) P-C4' energy: -30.250
flat angles C4'-P-C4' energy: -27.632
flat angles P-C4'-P energy: -16.659
tors. eta vs tors. theta energy: -40.422
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: 10, replica: 2
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -463.161496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.161496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.574324 (E_RNA)
where:
Base-Base interactions energy: -335.108
where: short stacking energy: -132.201
Base-Backbone interact. energy: -0.012
local terms energy: -128.454295
where:
bonds (distance) C4'-P energy: -16.825
bonds (distance) P-C4' energy: -23.246
flat angles C4'-P-C4' energy: -27.736
flat angles P-C4'-P energy: -18.649
tors. eta vs tors. theta energy: -41.999
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: 1, replica: 3
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -551.614102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.614102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.862547 (E_RNA)
where:
Base-Base interactions energy: -394.979
where: short stacking energy: -156.159
Base-Backbone interact. energy: -0.082
local terms energy: -157.900572
where:
bonds (distance) C4'-P energy: -22.537
bonds (distance) P-C4' energy: -31.972
flat angles C4'-P-C4' energy: -31.409
flat angles P-C4'-P energy: -24.731
tors. eta vs tors. theta energy: -47.253
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -540.939137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.939137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.110858 (E_RNA)
where:
Base-Base interactions energy: -385.897
where: short stacking energy: -154.555
Base-Backbone interact. energy: -0.578
local terms energy: -154.635911
where:
bonds (distance) C4'-P energy: -26.785
bonds (distance) P-C4' energy: -28.252
flat angles C4'-P-C4' energy: -29.694
flat angles P-C4'-P energy: -22.493
tors. eta vs tors. theta energy: -47.412
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: 5
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -526.890674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.890674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.921009 (E_RNA)
where:
Base-Base interactions energy: -375.717
where: short stacking energy: -140.209
Base-Backbone interact. energy: 0.104
local terms energy: -151.307517
where:
bonds (distance) C4'-P energy: -26.191
bonds (distance) P-C4' energy: -26.450
flat angles C4'-P-C4' energy: -30.512
flat angles P-C4'-P energy: -20.292
tors. eta vs tors. theta energy: -47.863
Dist. restrs. and SS energy: 0.030 (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: 419
Temperature: 1.050000
Total energy: -531.861550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.861550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.407972 (E_RNA)
where:
Base-Base interactions energy: -375.338
where: short stacking energy: -145.459
Base-Backbone interact. energy: -0.076
local terms energy: -156.994330
where:
bonds (distance) C4'-P energy: -26.061
bonds (distance) P-C4' energy: -33.112
flat angles C4'-P-C4' energy: -31.527
flat angles P-C4'-P energy: -18.865
tors. eta vs tors. theta energy: -47.429
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: 7
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -522.152830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.152830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.528405 (E_RNA)
where:
Base-Base interactions energy: -384.215
where: short stacking energy: -145.200
Base-Backbone interact. energy: -0.098
local terms energy: -138.215950
where:
bonds (distance) C4'-P energy: -24.186
bonds (distance) P-C4' energy: -22.524
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -18.328
tors. eta vs tors. theta energy: -43.213
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: 4
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -499.412756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.412756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.939374 (E_RNA)
where:
Base-Base interactions energy: -356.907
where: short stacking energy: -134.276
Base-Backbone interact. energy: -0.004
local terms energy: -143.027928
where:
bonds (distance) C4'-P energy: -18.865
bonds (distance) P-C4' energy: -29.914
flat angles C4'-P-C4' energy: -30.984
flat angles P-C4'-P energy: -18.917
tors. eta vs tors. theta energy: -44.348
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -497.018148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.018148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.351843 (E_RNA)
where:
Base-Base interactions energy: -372.185
where: short stacking energy: -135.087
Base-Backbone interact. energy: -0.054
local terms energy: -125.112873
where:
bonds (distance) C4'-P energy: -23.589
bonds (distance) P-C4' energy: -17.089
flat angles C4'-P-C4' energy: -27.851
flat angles P-C4'-P energy: -13.950
tors. eta vs tors. theta energy: -42.634
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: 8, replica: 9
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -490.149988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.149988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.436984 (E_RNA)
where:
Base-Base interactions energy: -349.778
where: short stacking energy: -124.354
Base-Backbone interact. energy: -0.452
local terms energy: -140.897771
where:
bonds (distance) C4'-P energy: -22.801
bonds (distance) P-C4' energy: -27.005
flat angles C4'-P-C4' energy: -29.945
flat angles P-C4'-P energy: -18.102
tors. eta vs tors. theta energy: -43.045
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -470.877197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.877197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.604052 (E_RNA)
where:
Base-Base interactions energy: -345.146
where: short stacking energy: -130.134
Base-Backbone interact. energy: 1.281
local terms energy: -127.739112
where:
bonds (distance) C4'-P energy: -20.960
bonds (distance) P-C4' energy: -16.816
flat angles C4'-P-C4' energy: -28.004
flat angles P-C4'-P energy: -21.428
tors. eta vs tors. theta energy: -40.531
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: 10, replica: 2
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -437.565284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.565284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.325294 (E_RNA)
where:
Base-Base interactions energy: -320.763
where: short stacking energy: -117.391
Base-Backbone interact. energy: -0.007
local terms energy: -117.555107
where:
bonds (distance) C4'-P energy: -18.785
bonds (distance) P-C4' energy: -27.195
flat angles C4'-P-C4' energy: -22.244
flat angles P-C4'-P energy: -16.318
tors. eta vs tors. theta energy: -33.014
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: 1, replica: 3
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -556.243012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.243012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.341440 (E_RNA)
where:
Base-Base interactions energy: -394.404
where: short stacking energy: -154.245
Base-Backbone interact. energy: -0.158
local terms energy: -161.779564
where:
bonds (distance) C4'-P energy: -27.148
bonds (distance) P-C4' energy: -31.795
flat angles C4'-P-C4' energy: -34.380
flat angles P-C4'-P energy: -20.418
tors. eta vs tors. theta energy: -48.038
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: 2, replica: 8
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -552.735667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.735667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.867838 (E_RNA)
where:
Base-Base interactions energy: -394.624
where: short stacking energy: -152.098
Base-Backbone interact. energy: 0.882
local terms energy: -159.125118
where:
bonds (distance) C4'-P energy: -23.839
bonds (distance) P-C4' energy: -32.844
flat angles C4'-P-C4' energy: -29.223
flat angles P-C4'-P energy: -24.349
tors. eta vs tors. theta energy: -48.870
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: 3, replica: 5
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -531.445497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.445497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.871690 (E_RNA)
where:
Base-Base interactions energy: -370.439
where: short stacking energy: -136.827
Base-Backbone interact. energy: 0.278
local terms energy: -161.710814
where:
bonds (distance) C4'-P energy: -28.350
bonds (distance) P-C4' energy: -32.026
flat angles C4'-P-C4' energy: -27.695
flat angles P-C4'-P energy: -25.791
tors. eta vs tors. theta energy: -47.850
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: 6
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -536.778827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.778827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.875232 (E_RNA)
where:
Base-Base interactions energy: -381.974
where: short stacking energy: -146.021
Base-Backbone interact. energy: -0.374
local terms energy: -155.086021
where:
bonds (distance) C4'-P energy: -24.751
bonds (distance) P-C4' energy: -29.416
flat angles C4'-P-C4' energy: -33.153
flat angles P-C4'-P energy: -20.641
tors. eta vs tors. theta energy: -47.125
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -509.893772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.893772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.149108 (E_RNA)
where:
Base-Base interactions energy: -370.812
where: short stacking energy: -143.617
Base-Backbone interact. energy: -0.587
local terms energy: -138.749480
where:
bonds (distance) C4'-P energy: -18.950
bonds (distance) P-C4' energy: -25.858
flat angles C4'-P-C4' energy: -31.556
flat angles P-C4'-P energy: -16.047
tors. eta vs tors. theta energy: -46.338
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: 7
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -518.598145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.598145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.757843 (E_RNA)
where:
Base-Base interactions energy: -375.029
where: short stacking energy: -138.078
Base-Backbone interact. energy: -0.178
local terms energy: -144.068655
where:
bonds (distance) C4'-P energy: -24.450
bonds (distance) P-C4' energy: -23.877
flat angles C4'-P-C4' energy: -30.073
flat angles P-C4'-P energy: -23.156
tors. eta vs tors. theta energy: -42.512
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -502.489952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.489952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.709887 (E_RNA)
where:
Base-Base interactions energy: -365.648
where: short stacking energy: -134.159
Base-Backbone interact. energy: -0.070
local terms energy: -137.107961
where:
bonds (distance) C4'-P energy: -19.367
bonds (distance) P-C4' energy: -25.730
flat angles C4'-P-C4' energy: -28.509
flat angles P-C4'-P energy: -18.366
tors. eta vs tors. theta energy: -45.136
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -496.482883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.482883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.168099 (E_RNA)
where:
Base-Base interactions energy: -349.067
where: short stacking energy: -127.262
Base-Backbone interact. energy: -0.004
local terms energy: -148.097456
where:
bonds (distance) C4'-P energy: -24.351
bonds (distance) P-C4' energy: -29.366
flat angles C4'-P-C4' energy: -29.780
flat angles P-C4'-P energy: -24.487
tors. eta vs tors. theta energy: -40.113
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -466.031416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.031416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.336045 (E_RNA)
where:
Base-Base interactions energy: -344.603
where: short stacking energy: -126.013
Base-Backbone interact. energy: -0.719
local terms energy: -121.013635
where:
bonds (distance) C4'-P energy: -23.433
bonds (distance) P-C4' energy: -18.897
flat angles C4'-P-C4' energy: -23.687
flat angles P-C4'-P energy: -15.702
tors. eta vs tors. theta energy: -39.295
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: 10, replica: 2
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -450.914154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.914154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.517351 (E_RNA)
where:
Base-Base interactions energy: -331.425
where: short stacking energy: -120.504
Base-Backbone interact. energy: -0.162
local terms energy: -121.931016
where:
bonds (distance) C4'-P energy: -18.924
bonds (distance) P-C4' energy: -30.640
flat angles C4'-P-C4' energy: -22.762
flat angles P-C4'-P energy: -13.930
tors. eta vs tors. theta energy: -35.674
Dist. restrs. and SS energy: 2.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -550.922258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.922258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.344940 (E_RNA)
where:
Base-Base interactions energy: -394.762
where: short stacking energy: -153.697
Base-Backbone interact. energy: -0.002
local terms energy: -156.958604
where:
bonds (distance) C4'-P energy: -26.711
bonds (distance) P-C4' energy: -25.666
flat angles C4'-P-C4' energy: -33.360
flat angles P-C4'-P energy: -24.791
tors. eta vs tors. theta energy: -46.430
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -538.888208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.888208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.216439 (E_RNA)
where:
Base-Base interactions energy: -379.753
where: short stacking energy: -143.779
Base-Backbone interact. energy: -0.357
local terms energy: -159.106304
where:
bonds (distance) C4'-P energy: -24.923
bonds (distance) P-C4' energy: -33.347
flat angles C4'-P-C4' energy: -30.764
flat angles P-C4'-P energy: -23.552
tors. eta vs tors. theta energy: -46.521
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: 5
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -530.360842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.360842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.666724 (E_RNA)
where:
Base-Base interactions energy: -381.748
where: short stacking energy: -152.698
Base-Backbone interact. energy: -0.012
local terms energy: -148.906285
where:
bonds (distance) C4'-P energy: -21.510
bonds (distance) P-C4' energy: -22.690
flat angles C4'-P-C4' energy: -33.454
flat angles P-C4'-P energy: -26.025
tors. eta vs tors. theta energy: -45.227
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: 4
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -528.150568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.150568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.677201 (E_RNA)
where:
Base-Base interactions energy: -378.071
where: short stacking energy: -142.859
Base-Backbone interact. energy: -0.000
local terms energy: -150.606331
where:
bonds (distance) C4'-P energy: -25.241
bonds (distance) P-C4' energy: -24.162
flat angles C4'-P-C4' energy: -28.691
flat angles P-C4'-P energy: -24.354
tors. eta vs tors. theta energy: -48.158
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -529.580475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.580475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.666466 (E_RNA)
where:
Base-Base interactions energy: -381.483
where: short stacking energy: -147.507
Base-Backbone interact. energy: -0.000
local terms energy: -148.451184
where:
bonds (distance) C4'-P energy: -21.394
bonds (distance) P-C4' energy: -28.151
flat angles C4'-P-C4' energy: -34.472
flat angles P-C4'-P energy: -17.100
tors. eta vs tors. theta energy: -47.334
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -521.495946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.495946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.112142 (E_RNA)
where:
Base-Base interactions energy: -366.047
where: short stacking energy: -141.892
Base-Backbone interact. energy: -0.189
local terms energy: -156.612334
where:
bonds (distance) C4'-P energy: -27.559
bonds (distance) P-C4' energy: -29.085
flat angles C4'-P-C4' energy: -33.036
flat angles P-C4'-P energy: -19.165
tors. eta vs tors. theta energy: -47.768
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -508.810283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.810283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.154208 (E_RNA)
where:
Base-Base interactions energy: -361.239
where: short stacking energy: -128.583
Base-Backbone interact. energy: 0.373
local terms energy: -148.288205
where:
bonds (distance) C4'-P energy: -25.594
bonds (distance) P-C4' energy: -29.294
flat angles C4'-P-C4' energy: -28.395
flat angles P-C4'-P energy: -21.092
tors. eta vs tors. theta energy: -43.914
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: 10
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -480.082359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.082359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.617785 (E_RNA)
where:
Base-Base interactions energy: -341.711
where: short stacking energy: -121.751
Base-Backbone interact. energy: -0.106
local terms energy: -138.800951
where:
bonds (distance) C4'-P energy: -21.447
bonds (distance) P-C4' energy: -27.276
flat angles C4'-P-C4' energy: -31.037
flat angles P-C4'-P energy: -20.661
tors. eta vs tors. theta energy: -38.379
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: 9, replica: 1
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -485.092092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.092092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.359854 (E_RNA)
where:
Base-Base interactions energy: -368.071
where: short stacking energy: -130.709
Base-Backbone interact. energy: -0.036
local terms energy: -117.252410
where:
bonds (distance) C4'-P energy: -12.608
bonds (distance) P-C4' energy: -19.443
flat angles C4'-P-C4' energy: -27.503
flat angles P-C4'-P energy: -16.351
tors. eta vs tors. theta energy: -41.348
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: 10, replica: 2
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -457.886707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.886707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.119700 (E_RNA)
where:
Base-Base interactions energy: -335.390
where: short stacking energy: -120.923
Base-Backbone interact. energy: -0.005
local terms energy: -122.724198
where:
bonds (distance) C4'-P energy: -24.306
bonds (distance) P-C4' energy: -27.668
flat angles C4'-P-C4' energy: -26.511
flat angles P-C4'-P energy: -5.319
tors. eta vs tors. theta energy: -38.921
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: 1, replica: 3
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -561.393849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.393849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.497939 (E_RNA)
where:
Base-Base interactions energy: -406.973
where: short stacking energy: -161.670
Base-Backbone interact. energy: -0.003
local terms energy: -155.398599
where:
bonds (distance) C4'-P energy: -27.110
bonds (distance) P-C4' energy: -29.554
flat angles C4'-P-C4' energy: -29.460
flat angles P-C4'-P energy: -19.159
tors. eta vs tors. theta energy: -50.115
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -538.783203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.783203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.872547 (E_RNA)
where:
Base-Base interactions energy: -377.099
where: short stacking energy: -143.009
Base-Backbone interact. energy: -0.124
local terms energy: -162.736932
where:
bonds (distance) C4'-P energy: -28.380
bonds (distance) P-C4' energy: -30.555
flat angles C4'-P-C4' energy: -30.338
flat angles P-C4'-P energy: -25.649
tors. eta vs tors. theta energy: -47.814
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -525.454688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.454688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.099732 (E_RNA)
where:
Base-Base interactions energy: -384.660
where: short stacking energy: -147.500
Base-Backbone interact. energy: -0.002
local terms energy: -143.006689
where:
bonds (distance) C4'-P energy: -21.989
bonds (distance) P-C4' energy: -24.227
flat angles C4'-P-C4' energy: -27.824
flat angles P-C4'-P energy: -22.355
tors. eta vs tors. theta energy: -46.612
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -533.235081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.235081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.145400 (E_RNA)
where:
Base-Base interactions energy: -384.268
where: short stacking energy: -156.815
Base-Backbone interact. energy: -0.040
local terms energy: -149.837352
where:
bonds (distance) C4'-P energy: -23.359
bonds (distance) P-C4' energy: -22.402
flat angles C4'-P-C4' energy: -33.396
flat angles P-C4'-P energy: -20.609
tors. eta vs tors. theta energy: -50.072
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: 5, replica: 7
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -529.229406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.229406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.483798 (E_RNA)
where:
Base-Base interactions energy: -381.546
where: short stacking energy: -148.630
Base-Backbone interact. energy: -0.054
local terms energy: -148.831435
where:
bonds (distance) C4'-P energy: -28.653
bonds (distance) P-C4' energy: -24.931
flat angles C4'-P-C4' energy: -30.795
flat angles P-C4'-P energy: -18.383
tors. eta vs tors. theta energy: -46.070
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -525.631087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.631087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.998558 (E_RNA)
where:
Base-Base interactions energy: -366.226
where: short stacking energy: -134.086
Base-Backbone interact. energy: -0.004
local terms energy: -159.768955
where:
bonds (distance) C4'-P energy: -26.437
bonds (distance) P-C4' energy: -33.309
flat angles C4'-P-C4' energy: -30.130
flat angles P-C4'-P energy: -25.395
tors. eta vs tors. theta energy: -44.497
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: 9
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -499.301788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.301788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.464629 (E_RNA)
where:
Base-Base interactions energy: -359.171
where: short stacking energy: -137.041
Base-Backbone interact. energy: -0.667
local terms energy: -141.597345
where:
bonds (distance) C4'-P energy: -23.581
bonds (distance) P-C4' energy: -25.452
flat angles C4'-P-C4' energy: -29.627
flat angles P-C4'-P energy: -19.246
tors. eta vs tors. theta energy: -43.691
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -486.352408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.352408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.602619 (E_RNA)
where:
Base-Base interactions energy: -362.826
where: short stacking energy: -135.753
Base-Backbone interact. energy: -0.040
local terms energy: -123.736084
where:
bonds (distance) C4'-P energy: -17.176
bonds (distance) P-C4' energy: -22.066
flat angles C4'-P-C4' energy: -24.298
flat angles P-C4'-P energy: -16.324
tors. eta vs tors. theta energy: -43.872
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: 9, replica: 2
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -447.280706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.280706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.473987 (E_RNA)
where:
Base-Base interactions energy: -337.043
where: short stacking energy: -121.911
Base-Backbone interact. energy: -0.089
local terms energy: -111.341882
where:
bonds (distance) C4'-P energy: -11.141
bonds (distance) P-C4' energy: -28.873
flat angles C4'-P-C4' energy: -24.203
flat angles P-C4'-P energy: -10.466
tors. eta vs tors. theta energy: -36.658
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -457.883291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.883291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.099759 (E_RNA)
where:
Base-Base interactions energy: -341.571
where: short stacking energy: -122.553
Base-Backbone interact. energy: -0.044
local terms energy: -116.485291
where:
bonds (distance) C4'-P energy: -6.635
bonds (distance) P-C4' energy: -26.603
flat angles C4'-P-C4' energy: -25.658
flat angles P-C4'-P energy: -19.896
tors. eta vs tors. theta energy: -37.693
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: 1, replica: 3
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -553.729409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.729409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.978938 (E_RNA)
where:
Base-Base interactions energy: -386.961
where: short stacking energy: -148.170
Base-Backbone interact. energy: -0.122
local terms energy: -166.895583
where:
bonds (distance) C4'-P energy: -29.167
bonds (distance) P-C4' energy: -31.456
flat angles C4'-P-C4' energy: -35.921
flat angles P-C4'-P energy: -23.689
tors. eta vs tors. theta energy: -46.663
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: 5
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -543.703591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.703591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.905135 (E_RNA)
where:
Base-Base interactions energy: -386.696
where: short stacking energy: -144.302
Base-Backbone interact. energy: -0.036
local terms energy: -157.172993
where:
bonds (distance) C4'-P energy: -30.429
bonds (distance) P-C4' energy: -25.770
flat angles C4'-P-C4' energy: -29.607
flat angles P-C4'-P energy: -25.109
tors. eta vs tors. theta energy: -46.257
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: 3, replica: 8
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -541.398589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.398589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.637329 (E_RNA)
where:
Base-Base interactions energy: -388.828
where: short stacking energy: -146.323
Base-Backbone interact. energy: -0.001
local terms energy: -152.839785
where:
bonds (distance) C4'-P energy: -23.110
bonds (distance) P-C4' energy: -26.513
flat angles C4'-P-C4' energy: -32.224
flat angles P-C4'-P energy: -23.373
tors. eta vs tors. theta energy: -47.620
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -532.882422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.882422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.014475 (E_RNA)
where:
Base-Base interactions energy: -381.063
where: short stacking energy: -143.273
Base-Backbone interact. energy: -0.001
local terms energy: -151.950104
where:
bonds (distance) C4'-P energy: -29.660
bonds (distance) P-C4' energy: -19.660
flat angles C4'-P-C4' energy: -33.184
flat angles P-C4'-P energy: -19.787
tors. eta vs tors. theta energy: -49.660
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: 5, replica: 7
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -536.170713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.170713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.397233 (E_RNA)
where:
Base-Base interactions energy: -384.350
where: short stacking energy: -148.268
Base-Backbone interact. energy: -0.006
local terms energy: -152.642469
where:
bonds (distance) C4'-P energy: -22.421
bonds (distance) P-C4' energy: -30.297
flat angles C4'-P-C4' energy: -28.812
flat angles P-C4'-P energy: -24.373
tors. eta vs tors. theta energy: -46.740
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -509.803654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.803654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.033864 (E_RNA)
where:
Base-Base interactions energy: -370.323
where: short stacking energy: -135.041
Base-Backbone interact. energy: -0.079
local terms energy: -139.631670
where:
bonds (distance) C4'-P energy: -26.194
bonds (distance) P-C4' energy: -22.361
flat angles C4'-P-C4' energy: -28.473
flat angles P-C4'-P energy: -19.952
tors. eta vs tors. theta energy: -42.651
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: 7, replica: 6
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -511.633110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.633110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.806753 (E_RNA)
where:
Base-Base interactions energy: -371.955
where: short stacking energy: -141.661
Base-Backbone interact. energy: -0.001
local terms energy: -142.876393
where:
bonds (distance) C4'-P energy: -22.534
bonds (distance) P-C4' energy: -27.251
flat angles C4'-P-C4' energy: -26.274
flat angles P-C4'-P energy: -21.037
tors. eta vs tors. theta energy: -45.781
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.025 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -451.775456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.775456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.517688 (E_RNA)
where:
Base-Base interactions energy: -334.574
where: short stacking energy: -121.055
Base-Backbone interact. energy: -0.945
local terms energy: -116.998254
where:
bonds (distance) C4'-P energy: -18.497
bonds (distance) P-C4' energy: -20.236
flat angles C4'-P-C4' energy: -23.566
flat angles P-C4'-P energy: -19.568
tors. eta vs tors. theta energy: -35.130
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: 10
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -491.318597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.318597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.673402 (E_RNA)
where:
Base-Base interactions energy: -347.137
where: short stacking energy: -134.628
Base-Backbone interact. energy: -0.025
local terms energy: -144.511377
where:
bonds (distance) C4'-P energy: -30.118
bonds (distance) P-C4' energy: -19.040
flat angles C4'-P-C4' energy: -28.960
flat angles P-C4'-P energy: -23.855
tors. eta vs tors. theta energy: -42.538
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: 10, replica: 1
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -473.903253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.903253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.032703 (E_RNA)
where:
Base-Base interactions energy: -338.742
where: short stacking energy: -120.843
Base-Backbone interact. energy: -0.802
local terms energy: -135.489137
where:
bonds (distance) C4'-P energy: -21.391
bonds (distance) P-C4' energy: -26.193
flat angles C4'-P-C4' energy: -23.479
flat angles P-C4'-P energy: -20.363
tors. eta vs tors. theta energy: -44.063
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -559.334468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.334468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.772853 (E_RNA)
where:
Base-Base interactions energy: -396.454
where: short stacking energy: -160.753
Base-Backbone interact. energy: -0.018
local terms energy: -163.300985
where:
bonds (distance) C4'-P energy: -30.735
bonds (distance) P-C4' energy: -27.292
flat angles C4'-P-C4' energy: -33.794
flat angles P-C4'-P energy: -21.447
tors. eta vs tors. theta energy: -50.032
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: 3
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -555.578980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.578980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.920503 (E_RNA)
where:
Base-Base interactions energy: -397.805
where: short stacking energy: -153.995
Base-Backbone interact. energy: -0.000
local terms energy: -158.115214
where:
bonds (distance) C4'-P energy: -24.204
bonds (distance) P-C4' energy: -29.935
flat angles C4'-P-C4' energy: -28.996
flat angles P-C4'-P energy: -24.290
tors. eta vs tors. theta energy: -50.690
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: 3, replica: 4
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -547.733034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.733034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.166473 (E_RNA)
where:
Base-Base interactions energy: -389.630
where: short stacking energy: -155.248
Base-Backbone interact. energy: -0.059
local terms energy: -158.476965
where:
bonds (distance) C4'-P energy: -30.501
bonds (distance) P-C4' energy: -28.345
flat angles C4'-P-C4' energy: -29.605
flat angles P-C4'-P energy: -21.648
tors. eta vs tors. theta energy: -48.378
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -525.689526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.689526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.016347 (E_RNA)
where:
Base-Base interactions energy: -372.699
where: short stacking energy: -142.959
Base-Backbone interact. energy: -0.009
local terms energy: -153.308115
where:
bonds (distance) C4'-P energy: -29.139
bonds (distance) P-C4' energy: -27.694
flat angles C4'-P-C4' energy: -29.035
flat angles P-C4'-P energy: -20.679
tors. eta vs tors. theta energy: -46.761
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: 7
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -532.616843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.616843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.998809 (E_RNA)
where:
Base-Base interactions energy: -384.402
where: short stacking energy: -149.291
Base-Backbone interact. energy: -0.001
local terms energy: -148.596084
where:
bonds (distance) C4'-P energy: -19.557
bonds (distance) P-C4' energy: -23.824
flat angles C4'-P-C4' energy: -33.672
flat angles P-C4'-P energy: -24.376
tors. eta vs tors. theta energy: -47.168
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: 424
Temperature: 1.150000
Total energy: -499.709075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.709075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.222770 (E_RNA)
where:
Base-Base interactions energy: -360.473
where: short stacking energy: -131.006
Base-Backbone interact. energy: -0.002
local terms energy: -140.444663
where:
bonds (distance) C4'-P energy: -24.812
bonds (distance) P-C4' energy: -23.566
flat angles C4'-P-C4' energy: -28.738
flat angles P-C4'-P energy: -20.090
tors. eta vs tors. theta energy: -43.239
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -521.151213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.151213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.544605 (E_RNA)
where:
Base-Base interactions energy: -368.998
where: short stacking energy: -147.264
Base-Backbone interact. energy: -0.305
local terms energy: -152.487328
where:
bonds (distance) C4'-P energy: -25.527
bonds (distance) P-C4' energy: -31.381
flat angles C4'-P-C4' energy: -27.751
flat angles P-C4'-P energy: -21.035
tors. eta vs tors. theta energy: -46.792
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -449.738966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.738966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.225564 (E_RNA)
where:
Base-Base interactions energy: -332.526
where: short stacking energy: -117.709
Base-Backbone interact. energy: -0.206
local terms energy: -117.494105
where:
bonds (distance) C4'-P energy: -13.990
bonds (distance) P-C4' energy: -28.045
flat angles C4'-P-C4' energy: -24.970
flat angles P-C4'-P energy: -13.578
tors. eta vs tors. theta energy: -36.911
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: 9, replica: 10
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -470.458884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.458884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.805033 (E_RNA)
where:
Base-Base interactions energy: -344.359
where: short stacking energy: -125.508
Base-Backbone interact. energy: -0.328
local terms energy: -126.118229
where:
bonds (distance) C4'-P energy: -18.758
bonds (distance) P-C4' energy: -20.878
flat angles C4'-P-C4' energy: -29.176
flat angles P-C4'-P energy: -18.498
tors. eta vs tors. theta energy: -38.809
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: 10, replica: 1
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -473.553674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.553674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.780752 (E_RNA)
where:
Base-Base interactions energy: -348.050
where: short stacking energy: -131.652
Base-Backbone interact. energy: -0.201
local terms energy: -125.529129
where:
bonds (distance) C4'-P energy: -13.245
bonds (distance) P-C4' energy: -30.394
flat angles C4'-P-C4' energy: -21.141
flat angles P-C4'-P energy: -21.429
tors. eta vs tors. theta energy: -39.320
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: 1, replica: 5
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -563.787918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.787918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.952263 (E_RNA)
where:
Base-Base interactions energy: -401.400
where: short stacking energy: -161.550
Base-Backbone interact. energy: -0.009
local terms energy: -162.818844
where:
bonds (distance) C4'-P energy: -29.301
bonds (distance) P-C4' energy: -27.754
flat angles C4'-P-C4' energy: -32.562
flat angles P-C4'-P energy: -22.415
tors. eta vs tors. theta energy: -50.788
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -549.286299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.286299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.422235 (E_RNA)
where:
Base-Base interactions energy: -394.587
where: short stacking energy: -152.532
Base-Backbone interact. energy: -0.010
local terms energy: -154.825008
where:
bonds (distance) C4'-P energy: -20.103
bonds (distance) P-C4' energy: -28.030
flat angles C4'-P-C4' energy: -32.109
flat angles P-C4'-P energy: -24.551
tors. eta vs tors. theta energy: -50.032
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: 3, replica: 3
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -540.412030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.412030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.613127 (E_RNA)
where:
Base-Base interactions energy: -388.207
where: short stacking energy: -154.223
Base-Backbone interact. energy: -0.008
local terms energy: -152.398633
where:
bonds (distance) C4'-P energy: -21.893
bonds (distance) P-C4' energy: -27.937
flat angles C4'-P-C4' energy: -29.057
flat angles P-C4'-P energy: -23.417
tors. eta vs tors. theta energy: -50.094
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: 4, replica: 7
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -521.517406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.517406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.756322 (E_RNA)
where:
Base-Base interactions energy: -378.181
where: short stacking energy: -144.286
Base-Backbone interact. energy: -0.212
local terms energy: -143.363655
where:
bonds (distance) C4'-P energy: -22.684
bonds (distance) P-C4' energy: -22.007
flat angles C4'-P-C4' energy: -33.632
flat angles P-C4'-P energy: -17.047
tors. eta vs tors. theta energy: -47.994
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: 8
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -523.480981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.480981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.265611 (E_RNA)
where:
Base-Base interactions energy: -364.010
where: short stacking energy: -135.436
Base-Backbone interact. energy: -0.908
local terms energy: -159.347767
where:
bonds (distance) C4'-P energy: -29.906
bonds (distance) P-C4' energy: -25.084
flat angles C4'-P-C4' energy: -33.135
flat angles P-C4'-P energy: -23.432
tors. eta vs tors. theta energy: -47.790
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -513.124946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.124946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.458736 (E_RNA)
where:
Base-Base interactions energy: -379.067
where: short stacking energy: -141.237
Base-Backbone interact. energy: -0.174
local terms energy: -134.217968
where:
bonds (distance) C4'-P energy: -22.075
bonds (distance) P-C4' energy: -21.622
flat angles C4'-P-C4' energy: -28.869
flat angles P-C4'-P energy: -16.960
tors. eta vs tors. theta energy: -44.692
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: 7, replica: 6
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -500.905909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.905909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.600293 (E_RNA)
where:
Base-Base interactions energy: -368.073
where: short stacking energy: -137.441
Base-Backbone interact. energy: -0.001
local terms energy: -133.525861
where:
bonds (distance) C4'-P energy: -19.035
bonds (distance) P-C4' energy: -27.928
flat angles C4'-P-C4' energy: -22.773
flat angles P-C4'-P energy: -20.929
tors. eta vs tors. theta energy: -42.862
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: 10
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -481.273774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.273774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.659708 (E_RNA)
where:
Base-Base interactions energy: -347.738
where: short stacking energy: -132.935
Base-Backbone interact. energy: -0.096
local terms energy: -133.826534
where:
bonds (distance) C4'-P energy: -25.060
bonds (distance) P-C4' energy: -23.334
flat angles C4'-P-C4' energy: -22.127
flat angles P-C4'-P energy: -23.646
tors. eta vs tors. theta energy: -39.660
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: 2
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -444.087531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.087531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.700697 (E_RNA)
where:
Base-Base interactions energy: -333.500
where: short stacking energy: -128.205
Base-Backbone interact. energy: -0.011
local terms energy: -112.189614
where:
bonds (distance) C4'-P energy: -20.551
bonds (distance) P-C4' energy: -18.687
flat angles C4'-P-C4' energy: -24.949
flat angles P-C4'-P energy: -9.258
tors. eta vs tors. theta energy: -38.745
Dist. restrs. and SS energy: 1.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -476.061282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.061282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.451835 (E_RNA)
where:
Base-Base interactions energy: -355.021
where: short stacking energy: -133.244
Base-Backbone interact. energy: -0.393
local terms energy: -124.098562
where:
bonds (distance) C4'-P energy: -19.775
bonds (distance) P-C4' energy: -16.755
flat angles C4'-P-C4' energy: -30.555
flat angles P-C4'-P energy: -16.300
tors. eta vs tors. theta energy: -40.714
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.060 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -561.934195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.934195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.081506 (E_RNA)
where:
Base-Base interactions energy: -396.343
where: short stacking energy: -149.660
Base-Backbone interact. energy: -0.046
local terms energy: -165.692511
where:
bonds (distance) C4'-P energy: -31.654
bonds (distance) P-C4' energy: -30.030
flat angles C4'-P-C4' energy: -31.769
flat angles P-C4'-P energy: -23.854
tors. eta vs tors. theta energy: -48.386
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -546.078885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.078885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.631727 (E_RNA)
where:
Base-Base interactions energy: -386.941
where: short stacking energy: -144.317
Base-Backbone interact. energy: -0.457
local terms energy: -159.232849
where:
bonds (distance) C4'-P energy: -26.962
bonds (distance) P-C4' energy: -27.093
flat angles C4'-P-C4' energy: -33.897
flat angles P-C4'-P energy: -24.270
tors. eta vs tors. theta energy: -47.012
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: 3, replica: 7
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -545.160867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.160867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.402478 (E_RNA)
where:
Base-Base interactions energy: -397.109
where: short stacking energy: -154.248
Base-Backbone interact. energy: -0.326
local terms energy: -147.967904
where:
bonds (distance) C4'-P energy: -26.032
bonds (distance) P-C4' energy: -20.068
flat angles C4'-P-C4' energy: -30.825
flat angles P-C4'-P energy: -22.594
tors. eta vs tors. theta energy: -48.448
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -542.901405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.901405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.111704 (E_RNA)
where:
Base-Base interactions energy: -380.731
where: short stacking energy: -150.810
Base-Backbone interact. energy: -0.001
local terms energy: -162.721313
where:
bonds (distance) C4'-P energy: -24.875
bonds (distance) P-C4' energy: -29.197
flat angles C4'-P-C4' energy: -33.134
flat angles P-C4'-P energy: -26.273
tors. eta vs tors. theta energy: -49.244
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -518.868854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.868854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.393197 (E_RNA)
where:
Base-Base interactions energy: -374.596
where: short stacking energy: -138.137
Base-Backbone interact. energy: -0.001
local terms energy: -144.849097
where:
bonds (distance) C4'-P energy: -20.708
bonds (distance) P-C4' energy: -25.605
flat angles C4'-P-C4' energy: -27.868
flat angles P-C4'-P energy: -24.501
tors. eta vs tors. theta energy: -46.167
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -519.876385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.876385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.045346 (E_RNA)
where:
Base-Base interactions energy: -375.862
where: short stacking energy: -142.082
Base-Backbone interact. energy: -0.013
local terms energy: -144.546609
where:
bonds (distance) C4'-P energy: -19.150
bonds (distance) P-C4' energy: -22.541
flat angles C4'-P-C4' energy: -34.468
flat angles P-C4'-P energy: -21.677
tors. eta vs tors. theta energy: -46.711
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -477.060435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.060435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.354017 (E_RNA)
where:
Base-Base interactions energy: -347.557
where: short stacking energy: -130.952
Base-Backbone interact. energy: -0.013
local terms energy: -129.783715
where:
bonds (distance) C4'-P energy: -20.781
bonds (distance) P-C4' energy: -28.093
flat angles C4'-P-C4' energy: -26.666
flat angles P-C4'-P energy: -17.677
tors. eta vs tors. theta energy: -36.567
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: 8, replica: 6
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -488.549301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.549301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.056446 (E_RNA)
where:
Base-Base interactions energy: -347.199
where: short stacking energy: -136.608
Base-Backbone interact. energy: -0.039
local terms energy: -141.818875
where:
bonds (distance) C4'-P energy: -26.747
bonds (distance) P-C4' energy: -23.199
flat angles C4'-P-C4' energy: -28.337
flat angles P-C4'-P energy: -20.230
tors. eta vs tors. theta energy: -43.305
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: 9, replica: 1
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -475.127032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.127032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.435571 (E_RNA)
where:
Base-Base interactions energy: -349.672
where: short stacking energy: -131.689
Base-Backbone interact. energy: -0.005
local terms energy: -126.887266
where:
bonds (distance) C4'-P energy: -23.941
bonds (distance) P-C4' energy: -23.094
flat angles C4'-P-C4' energy: -25.516
flat angles P-C4'-P energy: -16.496
tors. eta vs tors. theta energy: -37.840
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -436.305748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.305748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.881007 (E_RNA)
where:
Base-Base interactions energy: -316.047
where: short stacking energy: -110.889
Base-Backbone interact. energy: 1.228
local terms energy: -122.061753
where:
bonds (distance) C4'-P energy: -21.975
bonds (distance) P-C4' energy: -31.236
flat angles C4'-P-C4' energy: -21.411
flat angles P-C4'-P energy: -16.927
tors. eta vs tors. theta energy: -30.513
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: 1, replica: 5
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -571.739984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.739984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.042980 (E_RNA)
where:
Base-Base interactions energy: -399.213
where: short stacking energy: -158.608
Base-Backbone interact. energy: -0.238
local terms energy: -172.592085
where:
bonds (distance) C4'-P energy: -29.537
bonds (distance) P-C4' energy: -31.679
flat angles C4'-P-C4' energy: -34.048
flat angles P-C4'-P energy: -26.021
tors. eta vs tors. theta energy: -51.308
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: 427
Temperature: 0.950000
Total energy: -541.913340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.913340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.014694 (E_RNA)
where:
Base-Base interactions energy: -388.267
where: short stacking energy: -146.379
Base-Backbone interact. energy: -0.008
local terms energy: -153.739695
where:
bonds (distance) C4'-P energy: -24.272
bonds (distance) P-C4' energy: -29.427
flat angles C4'-P-C4' energy: -31.751
flat angles P-C4'-P energy: -23.230
tors. eta vs tors. theta energy: -45.060
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: 3, replica: 7
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -539.928901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.928901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.298649 (E_RNA)
where:
Base-Base interactions energy: -379.809
where: short stacking energy: -146.478
Base-Backbone interact. energy: -0.000
local terms energy: -160.531074
where:
bonds (distance) C4'-P energy: -25.886
bonds (distance) P-C4' energy: -27.431
flat angles C4'-P-C4' energy: -32.017
flat angles P-C4'-P energy: -25.119
tors. eta vs tors. theta energy: -50.077
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -540.212638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.212638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.448719 (E_RNA)
where:
Base-Base interactions energy: -390.115
where: short stacking energy: -151.004
Base-Backbone interact. energy: -0.001
local terms energy: -150.332561
where:
bonds (distance) C4'-P energy: -24.579
bonds (distance) P-C4' energy: -25.623
flat angles C4'-P-C4' energy: -32.357
flat angles P-C4'-P energy: -19.548
tors. eta vs tors. theta energy: -48.227
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: 9
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -525.803207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.803207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.467943 (E_RNA)
where:
Base-Base interactions energy: -370.321
where: short stacking energy: -144.150
Base-Backbone interact. energy: -0.024
local terms energy: -156.396257
where:
bonds (distance) C4'-P energy: -29.390
bonds (distance) P-C4' energy: -31.233
flat angles C4'-P-C4' energy: -29.987
flat angles P-C4'-P energy: -19.187
tors. eta vs tors. theta energy: -46.599
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -497.961008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.961008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.819186 (E_RNA)
where:
Base-Base interactions energy: -364.241
where: short stacking energy: -142.028
Base-Backbone interact. energy: 1.490
local terms energy: -136.068362
where:
bonds (distance) C4'-P energy: -23.403
bonds (distance) P-C4' energy: -22.208
flat angles C4'-P-C4' energy: -25.563
flat angles P-C4'-P energy: -22.673
tors. eta vs tors. theta energy: -42.221
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: 7, replica: 8
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -513.394494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.394494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.550593 (E_RNA)
where:
Base-Base interactions energy: -364.325
where: short stacking energy: -139.149
Base-Backbone interact. energy: -0.049
local terms energy: -149.176091
where:
bonds (distance) C4'-P energy: -28.537
bonds (distance) P-C4' energy: -28.800
flat angles C4'-P-C4' energy: -27.075
flat angles P-C4'-P energy: -18.187
tors. eta vs tors. theta energy: -46.577
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: 8, replica: 6
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -498.126427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.126427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.559282 (E_RNA)
where:
Base-Base interactions energy: -357.242
where: short stacking energy: -137.844
Base-Backbone interact. energy: -0.251
local terms energy: -141.066512
where:
bonds (distance) C4'-P energy: -24.631
bonds (distance) P-C4' energy: -22.193
flat angles C4'-P-C4' energy: -28.300
flat angles P-C4'-P energy: -20.570
tors. eta vs tors. theta energy: -45.373
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: 9, replica: 1
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -471.559551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.559551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.963401 (E_RNA)
where:
Base-Base interactions energy: -341.720
where: short stacking energy: -123.843
Base-Backbone interact. energy: -0.001
local terms energy: -130.242946
where:
bonds (distance) C4'-P energy: -26.073
bonds (distance) P-C4' energy: -18.392
flat angles C4'-P-C4' energy: -24.893
flat angles P-C4'-P energy: -17.758
tors. eta vs tors. theta energy: -43.126
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: 10, replica: 2
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -433.684239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.684239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.505724 (E_RNA)
where:
Base-Base interactions energy: -306.737
where: short stacking energy: -121.609
Base-Backbone interact. energy: -0.009
local terms energy: -131.759482
where:
bonds (distance) C4'-P energy: -22.567
bonds (distance) P-C4' energy: -26.756
flat angles C4'-P-C4' energy: -26.133
flat angles P-C4'-P energy: -16.307
tors. eta vs tors. theta energy: -39.997
Dist. restrs. and SS energy: 4.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -566.410924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.410924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.630010 (E_RNA)
where:
Base-Base interactions energy: -393.655
where: short stacking energy: -156.060
Base-Backbone interact. energy: -0.020
local terms energy: -172.954947
where:
bonds (distance) C4'-P energy: -30.685
bonds (distance) P-C4' energy: -31.754
flat angles C4'-P-C4' energy: -33.167
flat angles P-C4'-P energy: -26.920
tors. eta vs tors. theta energy: -50.429
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: 4
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -541.734879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.734879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.912855 (E_RNA)
where:
Base-Base interactions energy: -382.991
where: short stacking energy: -147.016
Base-Backbone interact. energy: -0.146
local terms energy: -158.774965
where:
bonds (distance) C4'-P energy: -29.601
bonds (distance) P-C4' energy: -27.567
flat angles C4'-P-C4' energy: -29.200
flat angles P-C4'-P energy: -23.303
tors. eta vs tors. theta energy: -49.104
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: 3
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -543.970160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.970160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.268333 (E_RNA)
where:
Base-Base interactions energy: -384.707
where: short stacking energy: -150.526
Base-Backbone interact. energy: -0.575
local terms energy: -158.986532
where:
bonds (distance) C4'-P energy: -26.952
bonds (distance) P-C4' energy: -30.378
flat angles C4'-P-C4' energy: -30.914
flat angles P-C4'-P energy: -21.375
tors. eta vs tors. theta energy: -49.367
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: 7
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -531.963312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.963312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.253035 (E_RNA)
where:
Base-Base interactions energy: -379.475
where: short stacking energy: -142.046
Base-Backbone interact. energy: -0.004
local terms energy: -152.774294
where:
bonds (distance) C4'-P energy: -30.126
bonds (distance) P-C4' energy: -27.248
flat angles C4'-P-C4' energy: -29.702
flat angles P-C4'-P energy: -19.178
tors. eta vs tors. theta energy: -46.520
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -522.743945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.743945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.971977 (E_RNA)
where:
Base-Base interactions energy: -370.144
where: short stacking energy: -142.714
Base-Backbone interact. energy: 1.125
local terms energy: -153.953425
where:
bonds (distance) C4'-P energy: -23.680
bonds (distance) P-C4' energy: -29.486
flat angles C4'-P-C4' energy: -30.345
flat angles P-C4'-P energy: -21.370
tors. eta vs tors. theta energy: -49.074
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -506.993735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.993735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.365360 (E_RNA)
where:
Base-Base interactions energy: -370.539
where: short stacking energy: -140.128
Base-Backbone interact. energy: -0.052
local terms energy: -136.773893
where:
bonds (distance) C4'-P energy: -19.582
bonds (distance) P-C4' energy: -22.352
flat angles C4'-P-C4' energy: -30.458
flat angles P-C4'-P energy: -19.299
tors. eta vs tors. theta energy: -45.083
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: 7, replica: 8
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -512.497339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.497339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.749812 (E_RNA)
where:
Base-Base interactions energy: -372.861
where: short stacking energy: -143.371
Base-Backbone interact. energy: -0.049
local terms energy: -140.579454
where:
bonds (distance) C4'-P energy: -30.457
bonds (distance) P-C4' energy: -18.947
flat angles C4'-P-C4' energy: -25.651
flat angles P-C4'-P energy: -22.665
tors. eta vs tors. theta energy: -42.859
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -509.254516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.254516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.523670 (E_RNA)
where:
Base-Base interactions energy: -367.746
where: short stacking energy: -139.942
Base-Backbone interact. energy: -0.648
local terms energy: -142.492154
where:
bonds (distance) C4'-P energy: -25.335
bonds (distance) P-C4' energy: -23.465
flat angles C4'-P-C4' energy: -26.432
flat angles P-C4'-P energy: -19.118
tors. eta vs tors. theta energy: -48.142
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -489.224375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.224375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.278485 (E_RNA)
where:
Base-Base interactions energy: -361.513
where: short stacking energy: -133.354
Base-Backbone interact. energy: -0.126
local terms energy: -127.640101
where:
bonds (distance) C4'-P energy: -21.999
bonds (distance) P-C4' energy: -26.691
flat angles C4'-P-C4' energy: -18.650
flat angles P-C4'-P energy: -17.116
tors. eta vs tors. theta energy: -43.183
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -444.542285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.542285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.161007 (E_RNA)
where:
Base-Base interactions energy: -327.069
where: short stacking energy: -111.839
Base-Backbone interact. energy: -0.027
local terms energy: -118.064744
where:
bonds (distance) C4'-P energy: -16.655
bonds (distance) P-C4' energy: -20.303
flat angles C4'-P-C4' energy: -27.208
flat angles P-C4'-P energy: -15.625
tors. eta vs tors. theta energy: -38.274
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: 1, replica: 5
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -550.745388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.745388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.121575 (E_RNA)
where:
Base-Base interactions energy: -387.063
where: short stacking energy: -144.292
Base-Backbone interact. energy: -0.002
local terms energy: -164.057209
where:
bonds (distance) C4'-P energy: -30.263
bonds (distance) P-C4' energy: -29.821
flat angles C4'-P-C4' energy: -34.498
flat angles P-C4'-P energy: -20.618
tors. eta vs tors. theta energy: -48.858
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: 3
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -550.297687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.297687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.448965 (E_RNA)
where:
Base-Base interactions energy: -386.023
where: short stacking energy: -148.751
Base-Backbone interact. energy: -0.446
local terms energy: -164.580129
where:
bonds (distance) C4'-P energy: -26.615
bonds (distance) P-C4' energy: -31.117
flat angles C4'-P-C4' energy: -34.319
flat angles P-C4'-P energy: -25.568
tors. eta vs tors. theta energy: -46.961
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -540.698844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.698844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.944940 (E_RNA)
where:
Base-Base interactions energy: -380.230
where: short stacking energy: -146.264
Base-Backbone interact. energy: -0.028
local terms energy: -160.686293
where:
bonds (distance) C4'-P energy: -29.745
bonds (distance) P-C4' energy: -28.356
flat angles C4'-P-C4' energy: -29.156
flat angles P-C4'-P energy: -25.266
tors. eta vs tors. theta energy: -48.164
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: 9
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -522.671432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.671432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.886045 (E_RNA)
where:
Base-Base interactions energy: -379.950
where: short stacking energy: -142.274
Base-Backbone interact. energy: -0.661
local terms energy: -142.274124
where:
bonds (distance) C4'-P energy: -24.765
bonds (distance) P-C4' energy: -28.388
flat angles C4'-P-C4' energy: -30.255
flat angles P-C4'-P energy: -17.059
tors. eta vs tors. theta energy: -41.808
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: 5, replica: 7
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -526.315656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.315656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.481871 (E_RNA)
where:
Base-Base interactions energy: -371.714
where: short stacking energy: -143.685
Base-Backbone interact. energy: -0.043
local terms energy: -155.637001
where:
bonds (distance) C4'-P energy: -25.646
bonds (distance) P-C4' energy: -25.503
flat angles C4'-P-C4' energy: -32.045
flat angles P-C4'-P energy: -23.282
tors. eta vs tors. theta energy: -49.161
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -521.278137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.278137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.624791 (E_RNA)
where:
Base-Base interactions energy: -370.784
where: short stacking energy: -141.348
Base-Backbone interact. energy: 0.003
local terms energy: -150.847242
where:
bonds (distance) C4'-P energy: -24.727
bonds (distance) P-C4' energy: -24.096
flat angles C4'-P-C4' energy: -29.475
flat angles P-C4'-P energy: -24.212
tors. eta vs tors. theta energy: -48.337
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -516.166070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.166070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.250840 (E_RNA)
where:
Base-Base interactions energy: -368.651
where: short stacking energy: -135.347
Base-Backbone interact. energy: -0.004
local terms energy: -147.595799
where:
bonds (distance) C4'-P energy: -22.202
bonds (distance) P-C4' energy: -25.375
flat angles C4'-P-C4' energy: -30.010
flat angles P-C4'-P energy: -21.201
tors. eta vs tors. theta energy: -48.809
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -487.758052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.758052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.993080 (E_RNA)
where:
Base-Base interactions energy: -345.935
where: short stacking energy: -131.281
Base-Backbone interact. energy: -0.014
local terms energy: -142.043397
where:
bonds (distance) C4'-P energy: -27.609
bonds (distance) P-C4' energy: -21.596
flat angles C4'-P-C4' energy: -32.810
flat angles P-C4'-P energy: -17.354
tors. eta vs tors. theta energy: -42.673
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: 6
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -501.397026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.397026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.782406 (E_RNA)
where:
Base-Base interactions energy: -364.463
where: short stacking energy: -135.583
Base-Backbone interact. energy: -0.005
local terms energy: -137.481187
where:
bonds (distance) C4'-P energy: -6.912
bonds (distance) P-C4' energy: -29.913
flat angles C4'-P-C4' energy: -31.741
flat angles P-C4'-P energy: -24.362
tors. eta vs tors. theta energy: -44.553
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -444.807027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.807027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.453251 (E_RNA)
where:
Base-Base interactions energy: -323.332
where: short stacking energy: -113.728
Base-Backbone interact. energy: -0.340
local terms energy: -121.781238
where:
bonds (distance) C4'-P energy: -21.876
bonds (distance) P-C4' energy: -25.565
flat angles C4'-P-C4' energy: -24.706
flat angles P-C4'-P energy: -16.964
tors. eta vs tors. theta energy: -32.671
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: 1, replica: 3
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -550.710932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.710932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.941972 (E_RNA)
where:
Base-Base interactions energy: -397.656
where: short stacking energy: -155.645
Base-Backbone interact. energy: -0.005
local terms energy: -153.281187
where:
bonds (distance) C4'-P energy: -26.107
bonds (distance) P-C4' energy: -26.338
flat angles C4'-P-C4' energy: -30.547
flat angles P-C4'-P energy: -22.074
tors. eta vs tors. theta energy: -48.216
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: 5
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -556.827320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.827320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.309718 (E_RNA)
where:
Base-Base interactions energy: -401.388
where: short stacking energy: -159.050
Base-Backbone interact. energy: -0.245
local terms energy: -156.615941
where:
bonds (distance) C4'-P energy: -25.511
bonds (distance) P-C4' energy: -30.354
flat angles C4'-P-C4' energy: -31.202
flat angles P-C4'-P energy: -18.519
tors. eta vs tors. theta energy: -51.030
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -536.509387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.509387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.787809 (E_RNA)
where:
Base-Base interactions energy: -378.457
where: short stacking energy: -148.795
Base-Backbone interact. energy: -0.012
local terms energy: -158.319000
where:
bonds (distance) C4'-P energy: -19.496
bonds (distance) P-C4' energy: -34.135
flat angles C4'-P-C4' energy: -31.757
flat angles P-C4'-P energy: -24.821
tors. eta vs tors. theta energy: -48.110
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: 430
Temperature: 1.050000
Total energy: -524.258487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.258487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.374599 (E_RNA)
where:
Base-Base interactions energy: -377.743
where: short stacking energy: -143.426
Base-Backbone interact. energy: -0.384
local terms energy: -146.248505
where:
bonds (distance) C4'-P energy: -24.272
bonds (distance) P-C4' energy: -19.907
flat angles C4'-P-C4' energy: -31.032
flat angles P-C4'-P energy: -24.037
tors. eta vs tors. theta energy: -47.001
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: 5, replica: 8
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -518.362657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.362657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.739364 (E_RNA)
where:
Base-Base interactions energy: -372.387
where: short stacking energy: -142.518
Base-Backbone interact. energy: -0.350
local terms energy: -146.002119
where:
bonds (distance) C4'-P energy: -24.529
bonds (distance) P-C4' energy: -26.450
flat angles C4'-P-C4' energy: -27.001
flat angles P-C4'-P energy: -20.470
tors. eta vs tors. theta energy: -47.551
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: 6, replica: 7
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -508.391217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.391217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.562375 (E_RNA)
where:
Base-Base interactions energy: -365.370
where: short stacking energy: -138.258
Base-Backbone interact. energy: -0.020
local terms energy: -143.172505
where:
bonds (distance) C4'-P energy: -23.267
bonds (distance) P-C4' energy: -26.292
flat angles C4'-P-C4' energy: -30.751
flat angles P-C4'-P energy: -20.159
tors. eta vs tors. theta energy: -42.703
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: 7, replica: 1
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -496.447630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.447630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.715718 (E_RNA)
where:
Base-Base interactions energy: -363.577
where: short stacking energy: -145.604
Base-Backbone interact. energy: -0.010
local terms energy: -133.128410
where:
bonds (distance) C4'-P energy: -16.721
bonds (distance) P-C4' energy: -31.687
flat angles C4'-P-C4' energy: -25.771
flat angles P-C4'-P energy: -15.376
tors. eta vs tors. theta energy: -43.574
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: 10
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -508.631612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.631612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.784788 (E_RNA)
where:
Base-Base interactions energy: -372.342
where: short stacking energy: -140.382
Base-Backbone interact. energy: -0.003
local terms energy: -136.439953
where:
bonds (distance) C4'-P energy: -23.919
bonds (distance) P-C4' energy: -23.219
flat angles C4'-P-C4' energy: -25.770
flat angles P-C4'-P energy: -16.164
tors. eta vs tors. theta energy: -47.368
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: 9, replica: 6
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -499.093690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.093690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.548590 (E_RNA)
where:
Base-Base interactions energy: -369.836
where: short stacking energy: -147.850
Base-Backbone interact. energy: 0.213
local terms energy: -129.925505
where:
bonds (distance) C4'-P energy: -21.503
bonds (distance) P-C4' energy: -19.809
flat angles C4'-P-C4' energy: -29.237
flat angles P-C4'-P energy: -15.090
tors. eta vs tors. theta energy: -44.287
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: 10, replica: 2
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -426.407651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.407651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.099778 (E_RNA)
where:
Base-Base interactions energy: -304.563
where: short stacking energy: -110.025
Base-Backbone interact. energy: 2.662
local terms energy: -127.199648
where:
bonds (distance) C4'-P energy: -29.113
bonds (distance) P-C4' energy: -27.483
flat angles C4'-P-C4' energy: -25.236
flat angles P-C4'-P energy: -16.502
tors. eta vs tors. theta energy: -28.866
Dist. restrs. and SS energy: 2.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -552.572189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.572189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.838751 (E_RNA)
where:
Base-Base interactions energy: -393.513
where: short stacking energy: -152.936
Base-Backbone interact. energy: -0.032
local terms energy: -159.450923
where:
bonds (distance) C4'-P energy: -24.894
bonds (distance) P-C4' energy: -31.784
flat angles C4'-P-C4' energy: -32.407
flat angles P-C4'-P energy: -21.848
tors. eta vs tors. theta energy: -48.518
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -559.258300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.258300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.499385 (E_RNA)
where:
Base-Base interactions energy: -402.734
where: short stacking energy: -158.456
Base-Backbone interact. energy: -0.546
local terms energy: -156.461280
where:
bonds (distance) C4'-P energy: -28.090
bonds (distance) P-C4' energy: -27.970
flat angles C4'-P-C4' energy: -30.803
flat angles P-C4'-P energy: -23.437
tors. eta vs tors. theta energy: -46.162
Dist. restrs. and SS energy: 0.241 (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: 9
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -540.498082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.498082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.800038 (E_RNA)
where:
Base-Base interactions energy: -377.639
where: short stacking energy: -148.279
Base-Backbone interact. energy: -0.637
local terms energy: -162.524123
where:
bonds (distance) C4'-P energy: -29.648
bonds (distance) P-C4' energy: -26.811
flat angles C4'-P-C4' energy: -28.866
flat angles P-C4'-P energy: -26.500
tors. eta vs tors. theta energy: -50.699
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: 4
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -528.757720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.757720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.069055 (E_RNA)
where:
Base-Base interactions energy: -377.197
where: short stacking energy: -144.277
Base-Backbone interact. energy: -0.106
local terms energy: -153.368386
where:
bonds (distance) C4'-P energy: -28.539
bonds (distance) P-C4' energy: -26.237
flat angles C4'-P-C4' energy: -32.003
flat angles P-C4'-P energy: -21.428
tors. eta vs tors. theta energy: -45.162
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -533.522127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.522127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.851035 (E_RNA)
where:
Base-Base interactions energy: -380.236
where: short stacking energy: -142.108
Base-Backbone interact. energy: -0.002
local terms energy: -153.613219
where:
bonds (distance) C4'-P energy: -31.598
bonds (distance) P-C4' energy: -24.661
flat angles C4'-P-C4' energy: -31.177
flat angles P-C4'-P energy: -20.831
tors. eta vs tors. theta energy: -45.346
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: 7
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -518.608881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.608881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.787422 (E_RNA)
where:
Base-Base interactions energy: -370.255
where: short stacking energy: -137.916
Base-Backbone interact. energy: -0.165
local terms energy: -149.694490
where:
bonds (distance) C4'-P energy: -23.871
bonds (distance) P-C4' energy: -33.536
flat angles C4'-P-C4' energy: -30.916
flat angles P-C4'-P energy: -20.794
tors. eta vs tors. theta energy: -40.579
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -468.001082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.001082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.355115 (E_RNA)
where:
Base-Base interactions energy: -340.852
where: short stacking energy: -126.149
Base-Backbone interact. energy: -0.019
local terms energy: -127.483597
where:
bonds (distance) C4'-P energy: -25.696
bonds (distance) P-C4' energy: -19.214
flat angles C4'-P-C4' energy: -26.892
flat angles P-C4'-P energy: -17.737
tors. eta vs tors. theta energy: -37.944
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -498.358207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.358207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.594533 (E_RNA)
where:
Base-Base interactions energy: -359.269
where: short stacking energy: -136.403
Base-Backbone interact. energy: -0.634
local terms energy: -138.691297
where:
bonds (distance) C4'-P energy: -23.425
bonds (distance) P-C4' energy: -28.994
flat angles C4'-P-C4' energy: -26.149
flat angles P-C4'-P energy: -17.469
tors. eta vs tors. theta energy: -42.654
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: 9, replica: 10
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -490.857191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.857191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.545407 (E_RNA)
where:
Base-Base interactions energy: -344.852
where: short stacking energy: -124.889
Base-Backbone interact. energy: -0.051
local terms energy: -146.642574
where:
bonds (distance) C4'-P energy: -24.666
bonds (distance) P-C4' energy: -34.038
flat angles C4'-P-C4' energy: -28.995
flat angles P-C4'-P energy: -16.995
tors. eta vs tors. theta energy: -41.949
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: 10, replica: 2
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -426.485228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.485228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.639624 (E_RNA)
where:
Base-Base interactions energy: -316.861
where: short stacking energy: -113.974
Base-Backbone interact. energy: 0.755
local terms energy: -111.533583
where:
bonds (distance) C4'-P energy: -25.540
bonds (distance) P-C4' energy: -22.464
flat angles C4'-P-C4' energy: -26.897
flat angles P-C4'-P energy: -12.022
tors. eta vs tors. theta energy: -24.611
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -568.562769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.562769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.726194 (E_RNA)
where:
Base-Base interactions energy: -402.608
where: short stacking energy: -161.236
Base-Backbone interact. energy: -0.005
local terms energy: -166.449404
where:
bonds (distance) C4'-P energy: -29.389
bonds (distance) P-C4' energy: -29.329
flat angles C4'-P-C4' energy: -31.341
flat angles P-C4'-P energy: -25.690
tors. eta vs tors. theta energy: -50.700
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -547.393671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.393671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.434513 (E_RNA)
where:
Base-Base interactions energy: -396.451
where: short stacking energy: -152.460
Base-Backbone interact. energy: -0.002
local terms energy: -151.314370
where:
bonds (distance) C4'-P energy: -22.337
bonds (distance) P-C4' energy: -22.893
flat angles C4'-P-C4' energy: -35.738
flat angles P-C4'-P energy: -25.497
tors. eta vs tors. theta energy: -44.850
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -541.481511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.481511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.518740 (E_RNA)
where:
Base-Base interactions energy: -388.386
where: short stacking energy: -150.641
Base-Backbone interact. energy: -0.042
local terms energy: -153.090919
where:
bonds (distance) C4'-P energy: -27.747
bonds (distance) P-C4' energy: -26.415
flat angles C4'-P-C4' energy: -29.979
flat angles P-C4'-P energy: -21.210
tors. eta vs tors. theta energy: -47.740
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -530.432579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.432579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.609074 (E_RNA)
where:
Base-Base interactions energy: -381.102
where: short stacking energy: -146.120
Base-Backbone interact. energy: -0.455
local terms energy: -149.051972
where:
bonds (distance) C4'-P energy: -24.839
bonds (distance) P-C4' energy: -27.587
flat angles C4'-P-C4' energy: -30.639
flat angles P-C4'-P energy: -20.071
tors. eta vs tors. theta energy: -45.916
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: 5, replica: 8
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -519.923856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.923856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.570416 (E_RNA)
where:
Base-Base interactions energy: -367.302
where: short stacking energy: -138.147
Base-Backbone interact. energy: 0.502
local terms energy: -153.770881
where:
bonds (distance) C4'-P energy: -26.930
bonds (distance) P-C4' energy: -30.570
flat angles C4'-P-C4' energy: -29.285
flat angles P-C4'-P energy: -18.906
tors. eta vs tors. theta energy: -48.080
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: 6, replica: 7
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -516.898547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.898547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.260244 (E_RNA)
where:
Base-Base interactions energy: -375.992
where: short stacking energy: -144.163
Base-Backbone interact. energy: -0.512
local terms energy: -141.338381
where:
bonds (distance) C4'-P energy: -22.597
bonds (distance) P-C4' energy: -28.405
flat angles C4'-P-C4' energy: -29.123
flat angles P-C4'-P energy: -18.800
tors. eta vs tors. theta energy: -42.414
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -498.628719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.628719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.992668 (E_RNA)
where:
Base-Base interactions energy: -362.232
where: short stacking energy: -134.118
Base-Backbone interact. energy: -0.880
local terms energy: -135.880372
where:
bonds (distance) C4'-P energy: -23.675
bonds (distance) P-C4' energy: -22.556
flat angles C4'-P-C4' energy: -26.412
flat angles P-C4'-P energy: -20.374
tors. eta vs tors. theta energy: -42.863
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: 8, replica: 1
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -528.803598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.803598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.001524 (E_RNA)
where:
Base-Base interactions energy: -369.596
where: short stacking energy: -141.299
Base-Backbone interact. energy: -0.247
local terms energy: -159.158413
where:
bonds (distance) C4'-P energy: -21.230
bonds (distance) P-C4' energy: -34.561
flat angles C4'-P-C4' energy: -30.697
flat angles P-C4'-P energy: -25.779
tors. eta vs tors. theta energy: -46.891
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: 9, replica: 10
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -492.198760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.198760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.449013 (E_RNA)
where:
Base-Base interactions energy: -371.982
where: short stacking energy: -137.459
Base-Backbone interact. energy: -0.010
local terms energy: -120.457570
where:
bonds (distance) C4'-P energy: -20.741
bonds (distance) P-C4' energy: -13.236
flat angles C4'-P-C4' energy: -23.217
flat angles P-C4'-P energy: -16.653
tors. eta vs tors. theta energy: -46.611
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: 10, replica: 2
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -418.531663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.531663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.253506 (E_RNA)
where:
Base-Base interactions energy: -306.471
where: short stacking energy: -106.566
Base-Backbone interact. energy: -0.445
local terms energy: -112.337689
where:
bonds (distance) C4'-P energy: -11.701
bonds (distance) P-C4' energy: -30.470
flat angles C4'-P-C4' energy: -20.082
flat angles P-C4'-P energy: -18.431
tors. eta vs tors. theta energy: -31.653
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -558.371750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.371750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.863006 (E_RNA)
where:
Base-Base interactions energy: -391.011
where: short stacking energy: -153.247
Base-Backbone interact. energy: -0.239
local terms energy: -167.613425
where:
bonds (distance) C4'-P energy: -29.226
bonds (distance) P-C4' energy: -33.721
flat angles C4'-P-C4' energy: -31.136
flat angles P-C4'-P energy: -22.578
tors. eta vs tors. theta energy: -50.952
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: 3
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -546.868924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.868924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.242057 (E_RNA)
where:
Base-Base interactions energy: -382.323
where: short stacking energy: -147.241
Base-Backbone interact. energy: -0.001
local terms energy: -164.918131
where:
bonds (distance) C4'-P energy: -33.082
bonds (distance) P-C4' energy: -30.435
flat angles C4'-P-C4' energy: -30.685
flat angles P-C4'-P energy: -23.660
tors. eta vs tors. theta energy: -47.057
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -542.192843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.192843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.391031 (E_RNA)
where:
Base-Base interactions energy: -384.016
where: short stacking energy: -144.290
Base-Backbone interact. energy: -0.089
local terms energy: -158.381136
where:
bonds (distance) C4'-P energy: -29.513
bonds (distance) P-C4' energy: -32.351
flat angles C4'-P-C4' energy: -32.800
flat angles P-C4'-P energy: -21.172
tors. eta vs tors. theta energy: -42.546
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -528.974577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.974577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.428678 (E_RNA)
where:
Base-Base interactions energy: -383.569
where: short stacking energy: -147.979
Base-Backbone interact. energy: -0.009
local terms energy: -147.823952
where:
bonds (distance) C4'-P energy: -26.423
bonds (distance) P-C4' energy: -22.059
flat angles C4'-P-C4' energy: -28.817
flat angles P-C4'-P energy: -22.272
tors. eta vs tors. theta energy: -48.253
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -511.658951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.658951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.055553 (E_RNA)
where:
Base-Base interactions energy: -366.764
where: short stacking energy: -139.017
Base-Backbone interact. energy: -0.277
local terms energy: -145.014301
where:
bonds (distance) C4'-P energy: -23.537
bonds (distance) P-C4' energy: -27.146
flat angles C4'-P-C4' energy: -30.018
flat angles P-C4'-P energy: -18.864
tors. eta vs tors. theta energy: -45.450
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: 6, replica: 7
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -511.480246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.480246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.712988 (E_RNA)
where:
Base-Base interactions energy: -373.101
where: short stacking energy: -136.562
Base-Backbone interact. energy: -0.300
local terms energy: -139.951409
where:
bonds (distance) C4'-P energy: -27.148
bonds (distance) P-C4' energy: -26.960
flat angles C4'-P-C4' energy: -28.745
flat angles P-C4'-P energy: -13.260
tors. eta vs tors. theta energy: -43.838
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -501.745563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.745563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.984779 (E_RNA)
where:
Base-Base interactions energy: -364.268
where: short stacking energy: -135.318
Base-Backbone interact. energy: -0.005
local terms energy: -137.712335
where:
bonds (distance) C4'-P energy: -19.440
bonds (distance) P-C4' energy: -29.717
flat angles C4'-P-C4' energy: -29.918
flat angles P-C4'-P energy: -16.828
tors. eta vs tors. theta energy: -41.809
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: 8, replica: 10
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -481.729925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.729925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.361641 (E_RNA)
where:
Base-Base interactions energy: -332.432
where: short stacking energy: -124.444
Base-Backbone interact. energy: -0.210
local terms energy: -149.719718
where:
bonds (distance) C4'-P energy: -32.324
bonds (distance) P-C4' energy: -33.172
flat angles C4'-P-C4' energy: -27.622
flat angles P-C4'-P energy: -18.426
tors. eta vs tors. theta energy: -38.176
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: 9, replica: 1
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -494.075919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.075919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.667180 (E_RNA)
where:
Base-Base interactions energy: -359.798
where: short stacking energy: -136.997
Base-Backbone interact. energy: -0.003
local terms energy: -134.866291
where:
bonds (distance) C4'-P energy: -25.407
bonds (distance) P-C4' energy: -20.754
flat angles C4'-P-C4' energy: -28.596
flat angles P-C4'-P energy: -15.699
tors. eta vs tors. theta energy: -44.410
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: 10, replica: 2
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -421.899106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.899106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.919880 (E_RNA)
where:
Base-Base interactions energy: -317.499
where: short stacking energy: -123.605
Base-Backbone interact. energy: 3.193
local terms energy: -113.614617
where:
bonds (distance) C4'-P energy: -22.689
bonds (distance) P-C4' energy: -14.500
flat angles C4'-P-C4' energy: -27.183
flat angles P-C4'-P energy: -14.686
tors. eta vs tors. theta energy: -34.556
Dist. restrs. and SS energy: 6.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -561.162547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.162547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.252746 (E_RNA)
where:
Base-Base interactions energy: -403.183
where: short stacking energy: -159.954
Base-Backbone interact. energy: -0.001
local terms energy: -158.068995
where:
bonds (distance) C4'-P energy: -27.386
bonds (distance) P-C4' energy: -31.234
flat angles C4'-P-C4' energy: -29.073
flat angles P-C4'-P energy: -20.315
tors. eta vs tors. theta energy: -50.060
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -549.873526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.873526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.057689 (E_RNA)
where:
Base-Base interactions energy: -387.049
where: short stacking energy: -146.105
Base-Backbone interact. energy: -0.134
local terms energy: -162.874492
where:
bonds (distance) C4'-P energy: -27.565
bonds (distance) P-C4' energy: -27.518
flat angles C4'-P-C4' energy: -35.200
flat angles P-C4'-P energy: -23.356
tors. eta vs tors. theta energy: -49.235
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: 3, replica: 9
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -525.005810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.005810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.407005 (E_RNA)
where:
Base-Base interactions energy: -363.347
where: short stacking energy: -133.991
Base-Backbone interact. energy: -0.930
local terms energy: -162.259862
where:
bonds (distance) C4'-P energy: -23.528
bonds (distance) P-C4' energy: -33.588
flat angles C4'-P-C4' energy: -34.629
flat angles P-C4'-P energy: -26.474
tors. eta vs tors. theta energy: -44.041
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -544.144781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.144781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.356806 (E_RNA)
where:
Base-Base interactions energy: -389.887
where: short stacking energy: -147.461
Base-Backbone interact. energy: -0.743
local terms energy: -154.006369
where:
bonds (distance) C4'-P energy: -26.293
bonds (distance) P-C4' energy: -25.469
flat angles C4'-P-C4' energy: -31.739
flat angles P-C4'-P energy: -21.138
tors. eta vs tors. theta energy: -49.367
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -524.252849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.252849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.493032 (E_RNA)
where:
Base-Base interactions energy: -372.811
where: short stacking energy: -147.580
Base-Backbone interact. energy: -0.005
local terms energy: -151.676375
where:
bonds (distance) C4'-P energy: -24.682
bonds (distance) P-C4' energy: -27.211
flat angles C4'-P-C4' energy: -29.676
flat angles P-C4'-P energy: -22.110
tors. eta vs tors. theta energy: -47.997
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: 7
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -518.589338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.589338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.773168 (E_RNA)
where:
Base-Base interactions energy: -369.524
where: short stacking energy: -141.295
Base-Backbone interact. energy: -0.200
local terms energy: -149.049726
where:
bonds (distance) C4'-P energy: -23.629
bonds (distance) P-C4' energy: -24.114
flat angles C4'-P-C4' energy: -30.606
flat angles P-C4'-P energy: -24.201
tors. eta vs tors. theta energy: -46.499
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: 7, replica: 10
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -480.024424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.024424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.626978 (E_RNA)
where:
Base-Base interactions energy: -357.200
where: short stacking energy: -136.419
Base-Backbone interact. energy: -0.099
local terms energy: -123.571893
where:
bonds (distance) C4'-P energy: -22.579
bonds (distance) P-C4' energy: -20.964
flat angles C4'-P-C4' energy: -22.870
flat angles P-C4'-P energy: -19.832
tors. eta vs tors. theta energy: -37.328
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -501.895179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.895179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.262949 (E_RNA)
where:
Base-Base interactions energy: -363.481
where: short stacking energy: -128.491
Base-Backbone interact. energy: -0.210
local terms energy: -138.571896
where:
bonds (distance) C4'-P energy: -20.195
bonds (distance) P-C4' energy: -19.714
flat angles C4'-P-C4' energy: -32.242
flat angles P-C4'-P energy: -24.347
tors. eta vs tors. theta energy: -42.074
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: 9, replica: 1
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -488.775362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.775362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.189573 (E_RNA)
where:
Base-Base interactions energy: -351.331
where: short stacking energy: -134.801
Base-Backbone interact. energy: -0.004
local terms energy: -137.854734
where:
bonds (distance) C4'-P energy: -30.420
bonds (distance) P-C4' energy: -20.660
flat angles C4'-P-C4' energy: -27.674
flat angles P-C4'-P energy: -15.454
tors. eta vs tors. theta energy: -43.646
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: 10, replica: 2
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -424.202445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.202445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.810278 (E_RNA)
where:
Base-Base interactions energy: -302.221
where: short stacking energy: -105.412
Base-Backbone interact. energy: -0.043
local terms energy: -124.546461
where:
bonds (distance) C4'-P energy: -13.649
bonds (distance) P-C4' energy: -31.761
flat angles C4'-P-C4' energy: -23.698
flat angles P-C4'-P energy: -25.946
tors. eta vs tors. theta energy: -29.493
Dist. restrs. and SS energy: 2.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -562.140005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.140005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.280509 (E_RNA)
where:
Base-Base interactions energy: -401.255
where: short stacking energy: -158.131
Base-Backbone interact. energy: -0.016
local terms energy: -161.010000
where:
bonds (distance) C4'-P energy: -26.469
bonds (distance) P-C4' energy: -29.955
flat angles C4'-P-C4' energy: -33.019
flat angles P-C4'-P energy: -23.078
tors. eta vs tors. theta energy: -48.489
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: 3
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -536.030036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.030036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.367852 (E_RNA)
where:
Base-Base interactions energy: -378.183
where: short stacking energy: -144.796
Base-Backbone interact. energy: 0.181
local terms energy: -158.365919
where:
bonds (distance) C4'-P energy: -20.782
bonds (distance) P-C4' energy: -32.552
flat angles C4'-P-C4' energy: -34.715
flat angles P-C4'-P energy: -24.112
tors. eta vs tors. theta energy: -46.205
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: 9
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -534.746022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.746022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.976163 (E_RNA)
where:
Base-Base interactions energy: -385.882
where: short stacking energy: -146.430
Base-Backbone interact. energy: -0.042
local terms energy: -149.051628
where:
bonds (distance) C4'-P energy: -27.863
bonds (distance) P-C4' energy: -24.362
flat angles C4'-P-C4' energy: -32.275
flat angles P-C4'-P energy: -21.988
tors. eta vs tors. theta energy: -42.564
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -536.642688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.642688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.082668 (E_RNA)
where:
Base-Base interactions energy: -379.767
where: short stacking energy: -146.533
Base-Backbone interact. energy: -0.002
local terms energy: -160.353684
where:
bonds (distance) C4'-P energy: -31.279
bonds (distance) P-C4' energy: -29.659
flat angles C4'-P-C4' energy: -31.523
flat angles P-C4'-P energy: -22.631
tors. eta vs tors. theta energy: -45.261
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.041 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -515.290333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.290333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.797663 (E_RNA)
where:
Base-Base interactions energy: -371.567
where: short stacking energy: -145.044
Base-Backbone interact. energy: -0.002
local terms energy: -144.228536
where:
bonds (distance) C4'-P energy: -12.847
bonds (distance) P-C4' energy: -28.564
flat angles C4'-P-C4' energy: -33.500
flat angles P-C4'-P energy: -22.859
tors. eta vs tors. theta energy: -46.459
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: 6, replica: 7
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -518.850265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.850265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.127234 (E_RNA)
where:
Base-Base interactions energy: -371.607
where: short stacking energy: -138.740
Base-Backbone interact. energy: -0.033
local terms energy: -147.487950
where:
bonds (distance) C4'-P energy: -24.110
bonds (distance) P-C4' energy: -26.510
flat angles C4'-P-C4' energy: -32.113
flat angles P-C4'-P energy: -21.116
tors. eta vs tors. theta energy: -43.639
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: 7, replica: 10
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -486.764839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.764839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.244614 (E_RNA)
where:
Base-Base interactions energy: -350.725
where: short stacking energy: -130.386
Base-Backbone interact. energy: -0.115
local terms energy: -136.404951
where:
bonds (distance) C4'-P energy: -22.702
bonds (distance) P-C4' energy: -26.702
flat angles C4'-P-C4' energy: -27.346
flat angles P-C4'-P energy: -16.311
tors. eta vs tors. theta energy: -43.345
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: 8, replica: 1
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -516.234197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.234197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.503628 (E_RNA)
where:
Base-Base interactions energy: -366.092
where: short stacking energy: -136.268
Base-Backbone interact. energy: -0.026
local terms energy: -150.385806
where:
bonds (distance) C4'-P energy: -25.246
bonds (distance) P-C4' energy: -21.849
flat angles C4'-P-C4' energy: -31.111
flat angles P-C4'-P energy: -26.976
tors. eta vs tors. theta energy: -45.203
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: 9, replica: 6
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -497.064821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.064821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.306208 (E_RNA)
where:
Base-Base interactions energy: -358.119
where: short stacking energy: -142.120
Base-Backbone interact. energy: -0.032
local terms energy: -139.393438
where:
bonds (distance) C4'-P energy: -18.094
bonds (distance) P-C4' energy: -24.562
flat angles C4'-P-C4' energy: -32.133
flat angles P-C4'-P energy: -20.575
tors. eta vs tors. theta energy: -44.030
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -419.177095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.177095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.425059 (E_RNA)
where:
Base-Base interactions energy: -313.474
where: short stacking energy: -118.846
Base-Backbone interact. energy: -0.351
local terms energy: -110.876085
where:
bonds (distance) C4'-P energy: -17.656
bonds (distance) P-C4' energy: -21.584
flat angles C4'-P-C4' energy: -16.207
flat angles P-C4'-P energy: -22.580
tors. eta vs tors. theta energy: -32.849
Dist. restrs. and SS energy: 3.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.276 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -562.660771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.660771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.027585 (E_RNA)
where:
Base-Base interactions energy: -390.088
where: short stacking energy: -156.527
Base-Backbone interact. energy: -0.060
local terms energy: -172.946057
where:
bonds (distance) C4'-P energy: -31.750
bonds (distance) P-C4' energy: -30.841
flat angles C4'-P-C4' energy: -33.436
flat angles P-C4'-P energy: -27.560
tors. eta vs tors. theta energy: -49.359
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -547.616754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.616754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.834605 (E_RNA)
where:
Base-Base interactions energy: -384.538
where: short stacking energy: -149.685
Base-Backbone interact. energy: -0.009
local terms energy: -163.287792
where:
bonds (distance) C4'-P energy: -26.220
bonds (distance) P-C4' energy: -31.432
flat angles C4'-P-C4' energy: -30.928
flat angles P-C4'-P energy: -23.484
tors. eta vs tors. theta energy: -51.223
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -546.243626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.243626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.482936 (E_RNA)
where:
Base-Base interactions energy: -386.573
where: short stacking energy: -143.467
Base-Backbone interact. energy: -0.011
local terms energy: -160.395209
where:
bonds (distance) C4'-P energy: -28.839
bonds (distance) P-C4' energy: -27.917
flat angles C4'-P-C4' energy: -31.922
flat angles P-C4'-P energy: -25.812
tors. eta vs tors. theta energy: -45.905
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -518.422837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.422837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.816192 (E_RNA)
where:
Base-Base interactions energy: -373.528
where: short stacking energy: -141.479
Base-Backbone interact. energy: -0.051
local terms energy: -145.238123
where:
bonds (distance) C4'-P energy: -26.165
bonds (distance) P-C4' energy: -22.709
flat angles C4'-P-C4' energy: -27.711
flat angles P-C4'-P energy: -22.728
tors. eta vs tors. theta energy: -45.925
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: 7
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -525.526396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.526396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.829280 (E_RNA)
where:
Base-Base interactions energy: -372.601
where: short stacking energy: -139.938
Base-Backbone interact. energy: -0.034
local terms energy: -153.193812
where:
bonds (distance) C4'-P energy: -28.032
bonds (distance) P-C4' energy: -32.139
flat angles C4'-P-C4' energy: -29.983
flat angles P-C4'-P energy: -17.832
tors. eta vs tors. theta energy: -45.208
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: 8
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -521.678905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.678905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.089968 (E_RNA)
where:
Base-Base interactions energy: -370.505
where: short stacking energy: -140.195
Base-Backbone interact. energy: -0.212
local terms energy: -151.372613
where:
bonds (distance) C4'-P energy: -21.565
bonds (distance) P-C4' energy: -28.170
flat angles C4'-P-C4' energy: -32.859
flat angles P-C4'-P energy: -21.416
tors. eta vs tors. theta energy: -47.363
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -497.321008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.321008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.939346 (E_RNA)
where:
Base-Base interactions energy: -355.678
where: short stacking energy: -138.767
Base-Backbone interact. energy: -0.002
local terms energy: -142.259867
where:
bonds (distance) C4'-P energy: -26.950
bonds (distance) P-C4' energy: -26.738
flat angles C4'-P-C4' energy: -29.669
flat angles P-C4'-P energy: -18.379
tors. eta vs tors. theta energy: -40.525
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -483.836726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.836726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.670277 (E_RNA)
where:
Base-Base interactions energy: -350.329
where: short stacking energy: -123.814
Base-Backbone interact. energy: -1.154
local terms energy: -133.187277
where:
bonds (distance) C4'-P energy: -20.847
bonds (distance) P-C4' energy: -25.764
flat angles C4'-P-C4' energy: -25.178
flat angles P-C4'-P energy: -22.378
tors. eta vs tors. theta energy: -39.021
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -434.559438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.559438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.099027 (E_RNA)
where:
Base-Base interactions energy: -319.293
where: short stacking energy: -122.302
Base-Backbone interact. energy: -0.792
local terms energy: -116.014640
where:
bonds (distance) C4'-P energy: -24.120
bonds (distance) P-C4' energy: -20.715
flat angles C4'-P-C4' energy: -26.479
flat angles P-C4'-P energy: -10.558
tors. eta vs tors. theta energy: -34.143
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: 6
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -488.510790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.510790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.656142 (E_RNA)
where:
Base-Base interactions energy: -360.162
where: short stacking energy: -135.433
Base-Backbone interact. energy: -0.875
local terms energy: -127.619149
where:
bonds (distance) C4'-P energy: -15.003
bonds (distance) P-C4' energy: -21.819
flat angles C4'-P-C4' energy: -25.732
flat angles P-C4'-P energy: -20.148
tors. eta vs tors. theta energy: -44.917
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: 1, replica: 5
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -553.546686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.546686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.849781 (E_RNA)
where:
Base-Base interactions energy: -395.223
where: short stacking energy: -154.413
Base-Backbone interact. energy: -0.145
local terms energy: -158.482273
where:
bonds (distance) C4'-P energy: -24.757
bonds (distance) P-C4' energy: -28.855
flat angles C4'-P-C4' energy: -34.490
flat angles P-C4'-P energy: -23.470
tors. eta vs tors. theta energy: -46.910
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: 3
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -549.505691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.505691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.751314 (E_RNA)
where:
Base-Base interactions energy: -390.340
where: short stacking energy: -150.309
Base-Backbone interact. energy: -0.055
local terms energy: -159.356345
where:
bonds (distance) C4'-P energy: -28.022
bonds (distance) P-C4' energy: -33.012
flat angles C4'-P-C4' energy: -32.977
flat angles P-C4'-P energy: -19.276
tors. eta vs tors. theta energy: -46.069
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: 4
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -533.849585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.849585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.119421 (E_RNA)
where:
Base-Base interactions energy: -380.270
where: short stacking energy: -147.357
Base-Backbone interact. energy: -0.295
local terms energy: -153.554056
where:
bonds (distance) C4'-P energy: -24.273
bonds (distance) P-C4' energy: -27.340
flat angles C4'-P-C4' energy: -30.010
flat angles P-C4'-P energy: -23.914
tors. eta vs tors. theta energy: -48.016
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: 7
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -527.070709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.070709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.269889 (E_RNA)
where:
Base-Base interactions energy: -382.435
where: short stacking energy: -139.133
Base-Backbone interact. energy: 0.199
local terms energy: -147.423207
where:
bonds (distance) C4'-P energy: -26.346
bonds (distance) P-C4' energy: -24.084
flat angles C4'-P-C4' energy: -32.754
flat angles P-C4'-P energy: -17.786
tors. eta vs tors. theta energy: -46.454
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.389 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -511.286784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.286784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.557991 (E_RNA)
where:
Base-Base interactions energy: -380.958
where: short stacking energy: -138.604
Base-Backbone interact. energy: -0.178
local terms energy: -130.422408
where:
bonds (distance) C4'-P energy: -24.015
bonds (distance) P-C4' energy: -21.823
flat angles C4'-P-C4' energy: -29.075
flat angles P-C4'-P energy: -14.539
tors. eta vs tors. theta energy: -40.971
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: 1
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -510.619368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.619368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.970276 (E_RNA)
where:
Base-Base interactions energy: -371.240
where: short stacking energy: -137.547
Base-Backbone interact. energy: -0.022
local terms energy: -139.707565
where:
bonds (distance) C4'-P energy: -24.538
bonds (distance) P-C4' energy: -27.299
flat angles C4'-P-C4' energy: -28.572
flat angles P-C4'-P energy: -15.452
tors. eta vs tors. theta energy: -43.847
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: 8
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -503.247874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.247874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.502439 (E_RNA)
where:
Base-Base interactions energy: -356.198
where: short stacking energy: -135.361
Base-Backbone interact. energy: -0.048
local terms energy: -147.256372
where:
bonds (distance) C4'-P energy: -25.451
bonds (distance) P-C4' energy: -28.460
flat angles C4'-P-C4' energy: -31.601
flat angles P-C4'-P energy: -13.997
tors. eta vs tors. theta energy: -47.747
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: 8, replica: 2
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -431.597714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.597714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.299039 (E_RNA)
where:
Base-Base interactions energy: -309.965
where: short stacking energy: -108.010
Base-Backbone interact. energy: 0.460
local terms energy: -123.793920
where:
bonds (distance) C4'-P energy: -27.277
bonds (distance) P-C4' energy: -23.716
flat angles C4'-P-C4' energy: -25.231
flat angles P-C4'-P energy: -14.330
tors. eta vs tors. theta energy: -33.240
Dist. restrs. and SS energy: 1.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -473.529167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.529167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.765144 (E_RNA)
where:
Base-Base interactions energy: -338.847
where: short stacking energy: -123.362
Base-Backbone interact. energy: -0.079
local terms energy: -136.560484
where:
bonds (distance) C4'-P energy: -23.301
bonds (distance) P-C4' energy: -29.660
flat angles C4'-P-C4' energy: -22.236
flat angles P-C4'-P energy: -18.018
tors. eta vs tors. theta energy: -43.346
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -471.122588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.122588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.492552 (E_RNA)
where:
Base-Base interactions energy: -355.714
where: short stacking energy: -130.423
Base-Backbone interact. energy: 0.022
local terms energy: -117.106511
where:
bonds (distance) C4'-P energy: -16.373
bonds (distance) P-C4' energy: -19.021
flat angles C4'-P-C4' energy: -24.699
flat angles P-C4'-P energy: -19.186
tors. eta vs tors. theta energy: -37.829
Dist. restrs. and SS energy: 0.370 (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: 3
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -556.261159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.261159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.394489 (E_RNA)
where:
Base-Base interactions energy: -396.803
where: short stacking energy: -153.065
Base-Backbone interact. energy: -0.002
local terms energy: -159.754924
where:
bonds (distance) C4'-P energy: -29.327
bonds (distance) P-C4' energy: -25.899
flat angles C4'-P-C4' energy: -30.772
flat angles P-C4'-P energy: -24.434
tors. eta vs tors. theta energy: -49.322
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -547.263285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.263285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.446744 (E_RNA)
where:
Base-Base interactions energy: -396.058
where: short stacking energy: -154.342
Base-Backbone interact. energy: -0.004
local terms energy: -151.384709
where:
bonds (distance) C4'-P energy: -23.696
bonds (distance) P-C4' energy: -25.058
flat angles C4'-P-C4' energy: -29.142
flat angles P-C4'-P energy: -23.948
tors. eta vs tors. theta energy: -49.541
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -533.097952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.097952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.155857 (E_RNA)
where:
Base-Base interactions energy: -382.026
where: short stacking energy: -143.844
Base-Backbone interact. energy: -0.003
local terms energy: -151.257777
where:
bonds (distance) C4'-P energy: -21.997
bonds (distance) P-C4' energy: -25.979
flat angles C4'-P-C4' energy: -30.424
flat angles P-C4'-P energy: -25.279
tors. eta vs tors. theta energy: -47.579
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -536.817422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.817422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.032045 (E_RNA)
where:
Base-Base interactions energy: -378.456
where: short stacking energy: -147.022
Base-Backbone interact. energy: -0.016
local terms energy: -159.156699
where:
bonds (distance) C4'-P energy: -27.488
bonds (distance) P-C4' energy: -29.855
flat angles C4'-P-C4' energy: -31.045
flat angles P-C4'-P energy: -23.315
tors. eta vs tors. theta energy: -47.453
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -518.385703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.385703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.601459 (E_RNA)
where:
Base-Base interactions energy: -376.414
where: short stacking energy: -143.421
Base-Backbone interact. energy: 0.533
local terms energy: -142.720464
where:
bonds (distance) C4'-P energy: -22.129
bonds (distance) P-C4' energy: -22.312
flat angles C4'-P-C4' energy: -31.947
flat angles P-C4'-P energy: -21.564
tors. eta vs tors. theta energy: -44.768
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: 6, replica: 1
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -506.783609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.783609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.217507 (E_RNA)
where:
Base-Base interactions energy: -363.148
where: short stacking energy: -138.698
Base-Backbone interact. energy: -0.001
local terms energy: -144.068308
where:
bonds (distance) C4'-P energy: -30.453
bonds (distance) P-C4' energy: -23.777
flat angles C4'-P-C4' energy: -28.892
flat angles P-C4'-P energy: -18.616
tors. eta vs tors. theta energy: -42.330
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: 8
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -513.060086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.060086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.551856 (E_RNA)
where:
Base-Base interactions energy: -362.822
where: short stacking energy: -137.670
Base-Backbone interact. energy: -0.084
local terms energy: -151.111914
where:
bonds (distance) C4'-P energy: -25.716
bonds (distance) P-C4' energy: -28.775
flat angles C4'-P-C4' energy: -28.787
flat angles P-C4'-P energy: -22.123
tors. eta vs tors. theta energy: -45.710
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -447.562932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.562932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.681993 (E_RNA)
where:
Base-Base interactions energy: -316.124
where: short stacking energy: -116.892
Base-Backbone interact. energy: -0.171
local terms energy: -135.386984
where:
bonds (distance) C4'-P energy: -21.519
bonds (distance) P-C4' energy: -24.855
flat angles C4'-P-C4' energy: -29.508
flat angles P-C4'-P energy: -22.938
tors. eta vs tors. theta energy: -36.567
Dist. restrs. and SS energy: 4.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -494.362271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.362271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.766455 (E_RNA)
where:
Base-Base interactions energy: -361.761
where: short stacking energy: -136.464
Base-Backbone interact. energy: -0.050
local terms energy: -133.375851
where:
bonds (distance) C4'-P energy: -24.992
bonds (distance) P-C4' energy: -27.036
flat angles C4'-P-C4' energy: -26.997
flat angles P-C4'-P energy: -13.212
tors. eta vs tors. theta energy: -41.139
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -454.030354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.030354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.496249 (E_RNA)
where:
Base-Base interactions energy: -343.798
where: short stacking energy: -128.284
Base-Backbone interact. energy: -0.340
local terms energy: -110.357645
where:
bonds (distance) C4'-P energy: -17.069
bonds (distance) P-C4' energy: -15.375
flat angles C4'-P-C4' energy: -29.860
flat angles P-C4'-P energy: -11.135
tors. eta vs tors. theta energy: -36.919
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: 1, replica: 3
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -567.612912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.612912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.746265 (E_RNA)
where:
Base-Base interactions energy: -398.786
where: short stacking energy: -156.902
Base-Backbone interact. energy: -0.000
local terms energy: -168.960475
where:
bonds (distance) C4'-P energy: -32.962
bonds (distance) P-C4' energy: -29.697
flat angles C4'-P-C4' energy: -33.844
flat angles P-C4'-P energy: -24.148
tors. eta vs tors. theta energy: -48.310
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: 4
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -545.336357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.336357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.373941 (E_RNA)
where:
Base-Base interactions energy: -392.068
where: short stacking energy: -156.539
Base-Backbone interact. energy: -0.080
local terms energy: -153.225955
where:
bonds (distance) C4'-P energy: -28.632
bonds (distance) P-C4' energy: -24.330
flat angles C4'-P-C4' energy: -31.043
flat angles P-C4'-P energy: -23.456
tors. eta vs tors. theta energy: -45.766
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -538.308317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.308317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.662665 (E_RNA)
where:
Base-Base interactions energy: -388.180
where: short stacking energy: -151.069
Base-Backbone interact. energy: -0.157
local terms energy: -151.040898
where:
bonds (distance) C4'-P energy: -24.689
bonds (distance) P-C4' energy: -24.736
flat angles C4'-P-C4' energy: -32.930
flat angles P-C4'-P energy: -22.366
tors. eta vs tors. theta energy: -46.321
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -525.597377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.597377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.875633 (E_RNA)
where:
Base-Base interactions energy: -378.005
where: short stacking energy: -139.146
Base-Backbone interact. energy: -0.009
local terms energy: -148.834207
where:
bonds (distance) C4'-P energy: -26.550
bonds (distance) P-C4' energy: -26.164
flat angles C4'-P-C4' energy: -24.935
flat angles P-C4'-P energy: -26.035
tors. eta vs tors. theta energy: -45.150
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -519.486271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.486271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.832687 (E_RNA)
where:
Base-Base interactions energy: -375.776
where: short stacking energy: -145.513
Base-Backbone interact. energy: -0.014
local terms energy: -144.096859
where:
bonds (distance) C4'-P energy: -20.044
bonds (distance) P-C4' energy: -23.621
flat angles C4'-P-C4' energy: -32.989
flat angles P-C4'-P energy: -20.419
tors. eta vs tors. theta energy: -47.025
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -509.829517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.829517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.673731 (E_RNA)
where:
Base-Base interactions energy: -357.663
where: short stacking energy: -140.554
Base-Backbone interact. energy: -0.581
local terms energy: -152.522851
where:
bonds (distance) C4'-P energy: -24.008
bonds (distance) P-C4' energy: -28.321
flat angles C4'-P-C4' energy: -32.945
flat angles P-C4'-P energy: -20.912
tors. eta vs tors. theta energy: -46.337
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -502.521858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.521858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.802790 (E_RNA)
where:
Base-Base interactions energy: -359.999
where: short stacking energy: -131.759
Base-Backbone interact. energy: 0.870
local terms energy: -143.673255
where:
bonds (distance) C4'-P energy: -20.457
bonds (distance) P-C4' energy: -29.320
flat angles C4'-P-C4' energy: -28.989
flat angles P-C4'-P energy: -20.860
tors. eta vs tors. theta energy: -44.046
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: 8, replica: 6
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -497.063626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.063626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.434716 (E_RNA)
where:
Base-Base interactions energy: -351.798
where: short stacking energy: -130.195
Base-Backbone interact. energy: -0.441
local terms energy: -145.195811
where:
bonds (distance) C4'-P energy: -20.475
bonds (distance) P-C4' energy: -27.430
flat angles C4'-P-C4' energy: -31.583
flat angles P-C4'-P energy: -20.717
tors. eta vs tors. theta energy: -44.989
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: 9, replica: 2
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -411.282393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.282393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.552649 (E_RNA)
where:
Base-Base interactions energy: -299.226
where: short stacking energy: -108.265
Base-Backbone interact. energy: 2.703
local terms energy: -116.173587
where:
bonds (distance) C4'-P energy: -22.629
bonds (distance) P-C4' energy: -26.229
flat angles C4'-P-C4' energy: -23.357
flat angles P-C4'-P energy: -13.821
tors. eta vs tors. theta energy: -30.139
Dist. restrs. and SS energy: 1.270 (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: 10
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -451.850563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.850563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.332089 (E_RNA)
where:
Base-Base interactions energy: -315.512
where: short stacking energy: -117.861
Base-Backbone interact. energy: -0.005
local terms energy: -136.815019
where:
bonds (distance) C4'-P energy: -25.377
bonds (distance) P-C4' energy: -30.830
flat angles C4'-P-C4' energy: -27.186
flat angles P-C4'-P energy: -14.961
tors. eta vs tors. theta energy: -38.461
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: 1, replica: 3
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -562.506188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.506188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.764151 (E_RNA)
where:
Base-Base interactions energy: -401.453
where: short stacking energy: -155.480
Base-Backbone interact. energy: -0.001
local terms energy: -161.309329
where:
bonds (distance) C4'-P energy: -24.096
bonds (distance) P-C4' energy: -32.845
flat angles C4'-P-C4' energy: -30.056
flat angles P-C4'-P energy: -23.913
tors. eta vs tors. theta energy: -50.399
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: 4
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -550.889750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.889750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.079657 (E_RNA)
where:
Base-Base interactions energy: -397.997
where: short stacking energy: -148.545
Base-Backbone interact. energy: -0.213
local terms energy: -152.869375
where:
bonds (distance) C4'-P energy: -24.103
bonds (distance) P-C4' energy: -20.038
flat angles C4'-P-C4' energy: -34.000
flat angles P-C4'-P energy: -28.961
tors. eta vs tors. theta energy: -45.768
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: 5
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -548.543068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.543068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.628459 (E_RNA)
where:
Base-Base interactions energy: -400.970
where: short stacking energy: -152.529
Base-Backbone interact. energy: -0.000
local terms energy: -147.941108
where:
bonds (distance) C4'-P energy: -20.966
bonds (distance) P-C4' energy: -20.115
flat angles C4'-P-C4' energy: -32.981
flat angles P-C4'-P energy: -24.026
tors. eta vs tors. theta energy: -49.853
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -538.240546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.240546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.504935 (E_RNA)
where:
Base-Base interactions energy: -386.575
where: short stacking energy: -150.137
Base-Backbone interact. energy: -0.003
local terms energy: -152.531179
where:
bonds (distance) C4'-P energy: -29.703
bonds (distance) P-C4' energy: -23.203
flat angles C4'-P-C4' energy: -29.170
flat angles P-C4'-P energy: -23.888
tors. eta vs tors. theta energy: -46.567
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -526.633346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.633346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.851943 (E_RNA)
where:
Base-Base interactions energy: -374.311
where: short stacking energy: -139.470
Base-Backbone interact. energy: -0.001
local terms energy: -152.555658
where:
bonds (distance) C4'-P energy: -31.609
bonds (distance) P-C4' energy: -26.375
flat angles C4'-P-C4' energy: -29.786
flat angles P-C4'-P energy: -18.425
tors. eta vs tors. theta energy: -46.361
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -526.198518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.198518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.837832 (E_RNA)
where:
Base-Base interactions energy: -374.243
where: short stacking energy: -146.664
Base-Backbone interact. energy: -0.005
local terms energy: -152.589832
where:
bonds (distance) C4'-P energy: -26.882
bonds (distance) P-C4' energy: -22.473
flat angles C4'-P-C4' energy: -33.035
flat angles P-C4'-P energy: -23.331
tors. eta vs tors. theta energy: -46.869
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -501.725869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.725869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.058362 (E_RNA)
where:
Base-Base interactions energy: -356.001
where: short stacking energy: -135.687
Base-Backbone interact. energy: -0.240
local terms energy: -146.602256
where:
bonds (distance) C4'-P energy: -26.570
bonds (distance) P-C4' energy: -24.220
flat angles C4'-P-C4' energy: -26.295
flat angles P-C4'-P energy: -25.188
tors. eta vs tors. theta energy: -44.329
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -492.984094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.984094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.402055 (E_RNA)
where:
Base-Base interactions energy: -351.467
where: short stacking energy: -141.230
Base-Backbone interact. energy: -0.014
local terms energy: -141.921301
where:
bonds (distance) C4'-P energy: -26.143
bonds (distance) P-C4' energy: -24.257
flat angles C4'-P-C4' energy: -26.581
flat angles P-C4'-P energy: -20.928
tors. eta vs tors. theta energy: -44.013
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: 10
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -468.881213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.881213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.371382 (E_RNA)
where:
Base-Base interactions energy: -342.138
where: short stacking energy: -123.266
Base-Backbone interact. energy: 0.074
local terms energy: -127.307332
where:
bonds (distance) C4'-P energy: -28.331
bonds (distance) P-C4' energy: -18.899
flat angles C4'-P-C4' energy: -28.313
flat angles P-C4'-P energy: -14.461
tors. eta vs tors. theta energy: -37.303
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: 10, replica: 2
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -422.140923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.140923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.745772 (E_RNA)
where:
Base-Base interactions energy: -300.621
where: short stacking energy: -110.868
Base-Backbone interact. energy: 1.398
local terms energy: -125.522564
where:
bonds (distance) C4'-P energy: -28.413
bonds (distance) P-C4' energy: -20.333
flat angles C4'-P-C4' energy: -29.457
flat angles P-C4'-P energy: -17.952
tors. eta vs tors. theta energy: -29.368
Dist. restrs. and SS energy: 2.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -555.395027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.395027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.738450 (E_RNA)
where:
Base-Base interactions energy: -392.529
where: short stacking energy: -159.492
Base-Backbone interact. energy: -0.631
local terms energy: -163.548460
where:
bonds (distance) C4'-P energy: -24.435
bonds (distance) P-C4' energy: -33.851
flat angles C4'-P-C4' energy: -31.016
flat angles P-C4'-P energy: -25.777
tors. eta vs tors. theta energy: -48.470
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -550.898004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.898004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.159961 (E_RNA)
where:
Base-Base interactions energy: -386.316
where: short stacking energy: -151.801
Base-Backbone interact. energy: -0.001
local terms energy: -164.848219
where:
bonds (distance) C4'-P energy: -29.368
bonds (distance) P-C4' energy: -30.590
flat angles C4'-P-C4' energy: -32.894
flat angles P-C4'-P energy: -23.808
tors. eta vs tors. theta energy: -48.188
Dist. restrs. and SS energy: 0.262 (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: 4
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -535.966687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.966687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.433361 (E_RNA)
where:
Base-Base interactions energy: -385.923
where: short stacking energy: -151.655
Base-Backbone interact. energy: -0.002
local terms energy: -150.508647
where:
bonds (distance) C4'-P energy: -26.513
bonds (distance) P-C4' energy: -23.385
flat angles C4'-P-C4' energy: -28.166
flat angles P-C4'-P energy: -23.934
tors. eta vs tors. theta energy: -48.511
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -545.848581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.848581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.048513 (E_RNA)
where:
Base-Base interactions energy: -386.952
where: short stacking energy: -147.485
Base-Backbone interact. energy: -0.250
local terms energy: -158.846610
where:
bonds (distance) C4'-P energy: -25.891
bonds (distance) P-C4' energy: -29.995
flat angles C4'-P-C4' energy: -32.116
flat angles P-C4'-P energy: -23.806
tors. eta vs tors. theta energy: -47.038
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: 5, replica: 7
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -525.112633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.112633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.784707 (E_RNA)
where:
Base-Base interactions energy: -374.217
where: short stacking energy: -151.562
Base-Backbone interact. energy: -0.005
local terms energy: -152.784958
where:
bonds (distance) C4'-P energy: -26.493
bonds (distance) P-C4' energy: -23.515
flat angles C4'-P-C4' energy: -33.695
flat angles P-C4'-P energy: -21.494
tors. eta vs tors. theta energy: -47.589
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -530.749595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.749595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.221201 (E_RNA)
where:
Base-Base interactions energy: -383.813
where: short stacking energy: -153.646
Base-Backbone interact. energy: -0.010
local terms energy: -149.925941
where:
bonds (distance) C4'-P energy: -24.454
bonds (distance) P-C4' energy: -24.014
flat angles C4'-P-C4' energy: -31.182
flat angles P-C4'-P energy: -21.864
tors. eta vs tors. theta energy: -48.412
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.528 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -513.609886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.609886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.768143 (E_RNA)
where:
Base-Base interactions energy: -379.729
where: short stacking energy: -147.136
Base-Backbone interact. energy: -0.044
local terms energy: -133.995605
where:
bonds (distance) C4'-P energy: -20.074
bonds (distance) P-C4' energy: -18.442
flat angles C4'-P-C4' energy: -25.720
flat angles P-C4'-P energy: -23.547
tors. eta vs tors. theta energy: -46.213
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: 8, replica: 10
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -496.349439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.349439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.972775 (E_RNA)
where:
Base-Base interactions energy: -364.030
where: short stacking energy: -132.491
Base-Backbone interact. energy: -0.212
local terms energy: -132.731423
where:
bonds (distance) C4'-P energy: -23.835
bonds (distance) P-C4' energy: -17.893
flat angles C4'-P-C4' energy: -27.488
flat angles P-C4'-P energy: -17.771
tors. eta vs tors. theta energy: -45.745
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: 9, replica: 1
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -486.805219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.805219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.695129 (E_RNA)
where:
Base-Base interactions energy: -349.501
where: short stacking energy: -141.915
Base-Backbone interact. energy: -0.003
local terms energy: -138.191557
where:
bonds (distance) C4'-P energy: -20.469
bonds (distance) P-C4' energy: -27.431
flat angles C4'-P-C4' energy: -28.519
flat angles P-C4'-P energy: -16.110
tors. eta vs tors. theta energy: -45.662
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -418.396656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.396656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.277231 (E_RNA)
where:
Base-Base interactions energy: -305.343
where: short stacking energy: -121.380
Base-Backbone interact. energy: 1.079
local terms energy: -118.012806
where:
bonds (distance) C4'-P energy: -20.071
bonds (distance) P-C4' energy: -20.545
flat angles C4'-P-C4' energy: -27.674
flat angles P-C4'-P energy: -13.640
tors. eta vs tors. theta energy: -36.082
Dist. restrs. and SS energy: 3.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -561.657469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.657469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.762669 (E_RNA)
where:
Base-Base interactions energy: -394.243
where: short stacking energy: -156.741
Base-Backbone interact. energy: -0.012
local terms energy: -167.506806
where:
bonds (distance) C4'-P energy: -27.962
bonds (distance) P-C4' energy: -31.452
flat angles C4'-P-C4' energy: -32.909
flat angles P-C4'-P energy: -24.675
tors. eta vs tors. theta energy: -50.509
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -556.207893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.207893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.413395 (E_RNA)
where:
Base-Base interactions energy: -385.592
where: short stacking energy: -146.461
Base-Backbone interact. energy: -0.413
local terms energy: -170.437089
where:
bonds (distance) C4'-P energy: -29.099
bonds (distance) P-C4' energy: -36.144
flat angles C4'-P-C4' energy: -31.172
flat angles P-C4'-P energy: -24.350
tors. eta vs tors. theta energy: -49.673
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -542.197451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.197451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.404816 (E_RNA)
where:
Base-Base interactions energy: -394.239
where: short stacking energy: -153.912
Base-Backbone interact. energy: 0.290
local terms energy: -148.456630
where:
bonds (distance) C4'-P energy: -19.436
bonds (distance) P-C4' energy: -32.961
flat angles C4'-P-C4' energy: -26.832
flat angles P-C4'-P energy: -23.411
tors. eta vs tors. theta energy: -45.816
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: 4, replica: 4
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -536.592057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.592057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.194777 (E_RNA)
where:
Base-Base interactions energy: -386.796
where: short stacking energy: -150.273
Base-Backbone interact. energy: -0.006
local terms energy: -150.392775
where:
bonds (distance) C4'-P energy: -24.047
bonds (distance) P-C4' energy: -28.677
flat angles C4'-P-C4' energy: -30.862
flat angles P-C4'-P energy: -20.215
tors. eta vs tors. theta energy: -46.592
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: 5, replica: 6
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -523.073058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.073058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.423294 (E_RNA)
where:
Base-Base interactions energy: -375.058
where: short stacking energy: -142.341
Base-Backbone interact. energy: 0.814
local terms energy: -149.201210
where:
bonds (distance) C4'-P energy: -23.511
bonds (distance) P-C4' energy: -25.683
flat angles C4'-P-C4' energy: -31.831
flat angles P-C4'-P energy: -23.148
tors. eta vs tors. theta energy: -45.028
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -519.725857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.725857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.973738 (E_RNA)
where:
Base-Base interactions energy: -374.363
where: short stacking energy: -144.695
Base-Backbone interact. energy: -0.007
local terms energy: -145.603184
where:
bonds (distance) C4'-P energy: -23.871
bonds (distance) P-C4' energy: -21.870
flat angles C4'-P-C4' energy: -31.394
flat angles P-C4'-P energy: -21.823
tors. eta vs tors. theta energy: -46.645
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: 10
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -506.822781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.822781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.557434 (E_RNA)
where:
Base-Base interactions energy: -364.090
where: short stacking energy: -138.916
Base-Backbone interact. energy: -0.254
local terms energy: -143.213364
where:
bonds (distance) C4'-P energy: -23.954
bonds (distance) P-C4' energy: -28.414
flat angles C4'-P-C4' energy: -25.896
flat angles P-C4'-P energy: -17.210
tors. eta vs tors. theta energy: -47.739
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: 9
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -489.088861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.088861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.292167 (E_RNA)
where:
Base-Base interactions energy: -360.647
where: short stacking energy: -135.500
Base-Backbone interact. energy: -0.011
local terms energy: -128.634047
where:
bonds (distance) C4'-P energy: -20.083
bonds (distance) P-C4' energy: -23.359
flat angles C4'-P-C4' energy: -29.769
flat angles P-C4'-P energy: -10.529
tors. eta vs tors. theta energy: -44.895
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: 9, replica: 1
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -492.638945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.638945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.882447 (E_RNA)
where:
Base-Base interactions energy: -355.884
where: short stacking energy: -128.286
Base-Backbone interact. energy: -0.018
local terms energy: -136.980917
where:
bonds (distance) C4'-P energy: -22.654
bonds (distance) P-C4' energy: -17.175
flat angles C4'-P-C4' energy: -30.761
flat angles P-C4'-P energy: -24.427
tors. eta vs tors. theta energy: -41.964
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: 2
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -417.394846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.394846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.604331 (E_RNA)
where:
Base-Base interactions energy: -294.630
where: short stacking energy: -101.895
Base-Backbone interact. energy: 3.605
local terms energy: -130.578688
where:
bonds (distance) C4'-P energy: -23.796
bonds (distance) P-C4' energy: -24.253
flat angles C4'-P-C4' energy: -34.225
flat angles P-C4'-P energy: -17.334
tors. eta vs tors. theta energy: -30.969
Dist. restrs. and SS energy: 4.209 (S_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: 443
Temperature: 0.900000
Total energy: -560.031070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.031070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.217334 (E_RNA)
where:
Base-Base interactions energy: -397.154
where: short stacking energy: -152.296
Base-Backbone interact. energy: -0.124
local terms energy: -162.940009
where:
bonds (distance) C4'-P energy: -25.576
bonds (distance) P-C4' energy: -27.840
flat angles C4'-P-C4' energy: -36.317
flat angles P-C4'-P energy: -26.420
tors. eta vs tors. theta energy: -46.786
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: 443
Temperature: 0.950000
Total energy: -553.478114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.478114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.571562 (E_RNA)
where:
Base-Base interactions energy: -398.498
where: short stacking energy: -149.682
Base-Backbone interact. energy: -0.317
local terms energy: -154.756642
where:
bonds (distance) C4'-P energy: -28.320
bonds (distance) P-C4' energy: -27.252
flat angles C4'-P-C4' energy: -27.291
flat angles P-C4'-P energy: -23.743
tors. eta vs tors. theta energy: -48.150
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: 3, replica: 3
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -544.181700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.181700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.552777 (E_RNA)
where:
Base-Base interactions energy: -386.393
where: short stacking energy: -151.274
Base-Backbone interact. energy: -0.241
local terms energy: -158.591780
where:
bonds (distance) C4'-P energy: -21.820
bonds (distance) P-C4' energy: -32.151
flat angles C4'-P-C4' energy: -32.799
flat angles P-C4'-P energy: -24.647
tors. eta vs tors. theta energy: -47.176
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -532.868629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.868629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.987415 (E_RNA)
where:
Base-Base interactions energy: -372.178
where: short stacking energy: -145.700
Base-Backbone interact. energy: -0.020
local terms energy: -160.845768
where:
bonds (distance) C4'-P energy: -28.963
bonds (distance) P-C4' energy: -27.271
flat angles C4'-P-C4' energy: -33.184
flat angles P-C4'-P energy: -25.919
tors. eta vs tors. theta energy: -45.508
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -515.923582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.923582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.307283 (E_RNA)
where:
Base-Base interactions energy: -370.461
where: short stacking energy: -136.650
Base-Backbone interact. energy: -0.747
local terms energy: -145.099896
where:
bonds (distance) C4'-P energy: -26.171
bonds (distance) P-C4' energy: -24.636
flat angles C4'-P-C4' energy: -27.732
flat angles P-C4'-P energy: -19.704
tors. eta vs tors. theta energy: -46.856
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -506.995698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.995698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.376934 (E_RNA)
where:
Base-Base interactions energy: -362.029
where: short stacking energy: -140.464
Base-Backbone interact. energy: -0.046
local terms energy: -145.302506
where:
bonds (distance) C4'-P energy: -20.123
bonds (distance) P-C4' energy: -27.143
flat angles C4'-P-C4' energy: -28.211
flat angles P-C4'-P energy: -21.687
tors. eta vs tors. theta energy: -48.138
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: 7
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -509.065720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.065720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.402748 (E_RNA)
where:
Base-Base interactions energy: -371.152
where: short stacking energy: -131.566
Base-Backbone interact. energy: -0.949
local terms energy: -137.498712
where:
bonds (distance) C4'-P energy: -22.327
bonds (distance) P-C4' energy: -25.191
flat angles C4'-P-C4' energy: -26.816
flat angles P-C4'-P energy: -19.164
tors. eta vs tors. theta energy: -44.001
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -510.370036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.370036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.564051 (E_RNA)
where:
Base-Base interactions energy: -366.695
where: short stacking energy: -142.833
Base-Backbone interact. energy: -0.045
local terms energy: -143.824129
where:
bonds (distance) C4'-P energy: -23.803
bonds (distance) P-C4' energy: -30.560
flat angles C4'-P-C4' energy: -24.722
flat angles P-C4'-P energy: -21.413
tors. eta vs tors. theta energy: -43.326
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: 443
Temperature: 1.300000
Total energy: -473.256873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.256873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.533843 (E_RNA)
where:
Base-Base interactions energy: -339.909
where: short stacking energy: -126.158
Base-Backbone interact. energy: -0.004
local terms energy: -136.796353
where:
bonds (distance) C4'-P energy: -15.342
bonds (distance) P-C4' energy: -23.346
flat angles C4'-P-C4' energy: -30.552
flat angles P-C4'-P energy: -23.999
tors. eta vs tors. theta energy: -43.558
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.175 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -406.669467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.669467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.622886 (E_RNA)
where:
Base-Base interactions energy: -289.591
where: short stacking energy: -104.557
Base-Backbone interact. energy: 1.737
local terms energy: -120.768557
where:
bonds (distance) C4'-P energy: -15.561
bonds (distance) P-C4' energy: -27.177
flat angles C4'-P-C4' energy: -27.625
flat angles P-C4'-P energy: -20.064
tors. eta vs tors. theta energy: -30.341
Dist. restrs. and SS energy: 1.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -566.075928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.075928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.225193 (E_RNA)
where:
Base-Base interactions energy: -394.667
where: short stacking energy: -150.972
Base-Backbone interact. energy: -0.000
local terms energy: -171.558106
where:
bonds (distance) C4'-P energy: -30.742
bonds (distance) P-C4' energy: -27.440
flat angles C4'-P-C4' energy: -35.736
flat angles P-C4'-P energy: -27.616
tors. eta vs tors. theta energy: -50.024
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: 5
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -561.523897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.523897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.709497 (E_RNA)
where:
Base-Base interactions energy: -398.737
where: short stacking energy: -159.608
Base-Backbone interact. energy: -0.000
local terms energy: -162.971808
where:
bonds (distance) C4'-P energy: -29.352
bonds (distance) P-C4' energy: -29.004
flat angles C4'-P-C4' energy: -29.953
flat angles P-C4'-P energy: -23.148
tors. eta vs tors. theta energy: -51.515
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: 3, replica: 4
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -530.684157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.684157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.845252 (E_RNA)
where:
Base-Base interactions energy: -378.870
where: short stacking energy: -147.283
Base-Backbone interact. energy: -0.280
local terms energy: -151.694831
where:
bonds (distance) C4'-P energy: -30.560
bonds (distance) P-C4' energy: -24.037
flat angles C4'-P-C4' energy: -27.988
flat angles P-C4'-P energy: -22.686
tors. eta vs tors. theta energy: -46.424
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -530.062454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.062454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.789239 (E_RNA)
where:
Base-Base interactions energy: -380.359
where: short stacking energy: -152.369
Base-Backbone interact. energy: -0.001
local terms energy: -150.461273
where:
bonds (distance) C4'-P energy: -24.610
bonds (distance) P-C4' energy: -29.646
flat angles C4'-P-C4' energy: -27.463
flat angles P-C4'-P energy: -19.888
tors. eta vs tors. theta energy: -48.855
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -522.656356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.656356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.048078 (E_RNA)
where:
Base-Base interactions energy: -370.060
where: short stacking energy: -140.883
Base-Backbone interact. energy: -0.014
local terms energy: -153.240193
where:
bonds (distance) C4'-P energy: -24.406
bonds (distance) P-C4' energy: -24.851
flat angles C4'-P-C4' energy: -33.043
flat angles P-C4'-P energy: -25.137
tors. eta vs tors. theta energy: -45.803
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -500.953304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.953304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.093502 (E_RNA)
where:
Base-Base interactions energy: -372.968
where: short stacking energy: -141.159
Base-Backbone interact. energy: -0.221
local terms energy: -127.904792
where:
bonds (distance) C4'-P energy: -13.811
bonds (distance) P-C4' energy: -21.098
flat angles C4'-P-C4' energy: -32.436
flat angles P-C4'-P energy: -19.203
tors. eta vs tors. theta energy: -41.357
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: 7, replica: 1
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -493.555036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.555036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.949631 (E_RNA)
where:
Base-Base interactions energy: -356.528
where: short stacking energy: -135.904
Base-Backbone interact. energy: -0.206
local terms energy: -137.215816
where:
bonds (distance) C4'-P energy: -24.261
bonds (distance) P-C4' energy: -22.481
flat angles C4'-P-C4' energy: -29.586
flat angles P-C4'-P energy: -19.362
tors. eta vs tors. theta energy: -41.525
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: 7
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -501.054734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.054734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.218988 (E_RNA)
where:
Base-Base interactions energy: -380.183
where: short stacking energy: -141.534
Base-Backbone interact. energy: -0.311
local terms energy: -120.725180
where:
bonds (distance) C4'-P energy: -21.320
bonds (distance) P-C4' energy: -11.994
flat angles C4'-P-C4' energy: -27.509
flat angles P-C4'-P energy: -15.884
tors. eta vs tors. theta energy: -44.019
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: 9, replica: 9
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -472.729545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.729545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.611689 (E_RNA)
where:
Base-Base interactions energy: -343.501
where: short stacking energy: -129.654
Base-Backbone interact. energy: -0.249
local terms energy: -133.130102
where:
bonds (distance) C4'-P energy: -25.304
bonds (distance) P-C4' energy: -20.160
flat angles C4'-P-C4' energy: -31.656
flat angles P-C4'-P energy: -16.516
tors. eta vs tors. theta energy: -39.494
Dist. restrs. and SS energy: 2.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -429.740467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.740467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.134340 (E_RNA)
where:
Base-Base interactions energy: -321.606
where: short stacking energy: -116.721
Base-Backbone interact. energy: 0.209
local terms energy: -108.737747
where:
bonds (distance) C4'-P energy: -16.270
bonds (distance) P-C4' energy: -29.425
flat angles C4'-P-C4' energy: -18.813
flat angles P-C4'-P energy: -13.705
tors. eta vs tors. theta energy: -30.525
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: 1, replica: 8
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -559.807440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.807440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.904675 (E_RNA)
where:
Base-Base interactions energy: -394.834
where: short stacking energy: -156.151
Base-Backbone interact. energy: -0.002
local terms energy: -165.068385
where:
bonds (distance) C4'-P energy: -28.338
bonds (distance) P-C4' energy: -31.337
flat angles C4'-P-C4' energy: -34.617
flat angles P-C4'-P energy: -24.785
tors. eta vs tors. theta energy: -45.991
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -550.724621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.724621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.860838 (E_RNA)
where:
Base-Base interactions energy: -400.058
where: short stacking energy: -161.404
Base-Backbone interact. energy: -0.004
local terms energy: -150.798718
where:
bonds (distance) C4'-P energy: -22.012
bonds (distance) P-C4' energy: -22.975
flat angles C4'-P-C4' energy: -30.912
flat angles P-C4'-P energy: -25.117
tors. eta vs tors. theta energy: -49.783
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: 3, replica: 4
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -533.997748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.997748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.407626 (E_RNA)
where:
Base-Base interactions energy: -381.435
where: short stacking energy: -149.291
Base-Backbone interact. energy: -0.000
local terms energy: -152.971892
where:
bonds (distance) C4'-P energy: -25.684
bonds (distance) P-C4' energy: -26.687
flat angles C4'-P-C4' energy: -31.715
flat angles P-C4'-P energy: -22.990
tors. eta vs tors. theta energy: -45.897
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -526.092981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.092981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.511182 (E_RNA)
where:
Base-Base interactions energy: -381.581
where: short stacking energy: -149.664
Base-Backbone interact. energy: -0.001
local terms energy: -149.868729
where:
bonds (distance) C4'-P energy: -22.027
bonds (distance) P-C4' energy: -28.597
flat angles C4'-P-C4' energy: -32.371
flat angles P-C4'-P energy: -20.193
tors. eta vs tors. theta energy: -46.681
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.939 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -540.040234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.040234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.313039 (E_RNA)
where:
Base-Base interactions energy: -381.153
where: short stacking energy: -150.665
Base-Backbone interact. energy: -0.005
local terms energy: -159.270070
where:
bonds (distance) C4'-P energy: -17.495
bonds (distance) P-C4' energy: -30.862
flat angles C4'-P-C4' energy: -35.466
flat angles P-C4'-P energy: -24.397
tors. eta vs tors. theta energy: -51.050
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -507.347668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.347668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.176564 (E_RNA)
where:
Base-Base interactions energy: -361.960
where: short stacking energy: -142.855
Base-Backbone interact. energy: -0.360
local terms energy: -145.855981
where:
bonds (distance) C4'-P energy: -26.570
bonds (distance) P-C4' energy: -24.410
flat angles C4'-P-C4' energy: -25.412
flat angles P-C4'-P energy: -25.378
tors. eta vs tors. theta energy: -44.086
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: 10
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -503.126451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.126451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.641392 (E_RNA)
where:
Base-Base interactions energy: -357.803
where: short stacking energy: -131.111
Base-Backbone interact. energy: -0.575
local terms energy: -145.263240
where:
bonds (distance) C4'-P energy: -24.229
bonds (distance) P-C4' energy: -23.830
flat angles C4'-P-C4' energy: -26.907
flat angles P-C4'-P energy: -25.186
tors. eta vs tors. theta energy: -45.111
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: 7
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -502.373244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.373244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.503883 (E_RNA)
where:
Base-Base interactions energy: -363.682
where: short stacking energy: -140.327
Base-Backbone interact. energy: -0.108
local terms energy: -138.714578
where:
bonds (distance) C4'-P energy: -25.548
bonds (distance) P-C4' energy: -19.419
flat angles C4'-P-C4' energy: -30.268
flat angles P-C4'-P energy: -20.261
tors. eta vs tors. theta energy: -43.219
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: 9, replica: 9
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -486.822681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.822681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.541072 (E_RNA)
where:
Base-Base interactions energy: -354.227
where: short stacking energy: -131.391
Base-Backbone interact. energy: -0.011
local terms energy: -133.302960
where:
bonds (distance) C4'-P energy: -15.263
bonds (distance) P-C4' energy: -21.968
flat angles C4'-P-C4' energy: -31.078
flat angles P-C4'-P energy: -20.301
tors. eta vs tors. theta energy: -44.692
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: 10, replica: 2
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -424.919685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.919685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.392909 (E_RNA)
where:
Base-Base interactions energy: -306.425
where: short stacking energy: -113.073
Base-Backbone interact. energy: 6.609
local terms energy: -131.805330
where:
bonds (distance) C4'-P energy: -26.787
bonds (distance) P-C4' energy: -28.187
flat angles C4'-P-C4' energy: -25.955
flat angles P-C4'-P energy: -14.616
tors. eta vs tors. theta energy: -36.261
Dist. restrs. and SS energy: 4.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.228 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -565.028609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.028609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.178320 (E_RNA)
where:
Base-Base interactions energy: -400.924
where: short stacking energy: -157.716
Base-Backbone interact. energy: -0.001
local terms energy: -164.253514
where:
bonds (distance) C4'-P energy: -29.865
bonds (distance) P-C4' energy: -27.837
flat angles C4'-P-C4' energy: -36.006
flat angles P-C4'-P energy: -22.922
tors. eta vs tors. theta energy: -47.624
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: 2, replica: 5
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -548.329309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.329309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.531981 (E_RNA)
where:
Base-Base interactions energy: -386.659
where: short stacking energy: -144.172
Base-Backbone interact. energy: -0.164
local terms energy: -161.708953
where:
bonds (distance) C4'-P energy: -26.400
bonds (distance) P-C4' energy: -28.289
flat angles C4'-P-C4' energy: -33.474
flat angles P-C4'-P energy: -25.328
tors. eta vs tors. theta energy: -48.218
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: 4
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -535.428066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.428066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.811314 (E_RNA)
where:
Base-Base interactions energy: -385.094
where: short stacking energy: -146.092
Base-Backbone interact. energy: -0.002
local terms energy: -150.715122
where:
bonds (distance) C4'-P energy: -21.093
bonds (distance) P-C4' energy: -28.770
flat angles C4'-P-C4' energy: -30.008
flat angles P-C4'-P energy: -26.411
tors. eta vs tors. theta energy: -44.434
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -538.121719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.121719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.397471 (E_RNA)
where:
Base-Base interactions energy: -389.526
where: short stacking energy: -152.644
Base-Backbone interact. energy: -0.005
local terms energy: -149.217104
where:
bonds (distance) C4'-P energy: -21.300
bonds (distance) P-C4' energy: -27.752
flat angles C4'-P-C4' energy: -29.369
flat angles P-C4'-P energy: -21.460
tors. eta vs tors. theta energy: -49.337
Dist. restrs. and SS energy: 0.276 (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: 3
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -530.411845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.411845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.763327 (E_RNA)
where:
Base-Base interactions energy: -375.317
where: short stacking energy: -148.550
Base-Backbone interact. energy: -0.001
local terms energy: -155.445324
where:
bonds (distance) C4'-P energy: -30.232
bonds (distance) P-C4' energy: -22.676
flat angles C4'-P-C4' energy: -33.562
flat angles P-C4'-P energy: -23.408
tors. eta vs tors. theta energy: -45.567
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: 1
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -517.125204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.125204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.221111 (E_RNA)
where:
Base-Base interactions energy: -368.757
where: short stacking energy: -139.165
Base-Backbone interact. energy: -0.241
local terms energy: -148.222459
where:
bonds (distance) C4'-P energy: -24.143
bonds (distance) P-C4' energy: -26.597
flat angles C4'-P-C4' energy: -29.556
flat angles P-C4'-P energy: -23.506
tors. eta vs tors. theta energy: -44.420
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -503.995401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.995401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.646939 (E_RNA)
where:
Base-Base interactions energy: -361.762
where: short stacking energy: -132.825
Base-Backbone interact. energy: -0.001
local terms energy: -142.884066
where:
bonds (distance) C4'-P energy: -26.404
bonds (distance) P-C4' energy: -20.761
flat angles C4'-P-C4' energy: -27.039
flat angles P-C4'-P energy: -23.403
tors. eta vs tors. theta energy: -45.277
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: 8, replica: 7
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -501.102483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.102483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.234131 (E_RNA)
where:
Base-Base interactions energy: -349.101
where: short stacking energy: -133.046
Base-Backbone interact. energy: -0.029
local terms energy: -153.103760
where:
bonds (distance) C4'-P energy: -28.318
bonds (distance) P-C4' energy: -29.912
flat angles C4'-P-C4' energy: -30.999
flat angles P-C4'-P energy: -19.718
tors. eta vs tors. theta energy: -44.157
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -481.052813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.052813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.370902 (E_RNA)
where:
Base-Base interactions energy: -343.030
where: short stacking energy: -126.737
Base-Backbone interact. energy: -0.468
local terms energy: -137.873355
where:
bonds (distance) C4'-P energy: -28.147
bonds (distance) P-C4' energy: -26.392
flat angles C4'-P-C4' energy: -28.080
flat angles P-C4'-P energy: -11.161
tors. eta vs tors. theta energy: -44.094
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: 10, replica: 2
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -433.647480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.647480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.198088 (E_RNA)
where:
Base-Base interactions energy: -306.667
where: short stacking energy: -112.985
Base-Backbone interact. energy: -0.858
local terms energy: -128.673224
where:
bonds (distance) C4'-P energy: -24.229
bonds (distance) P-C4' energy: -22.948
flat angles C4'-P-C4' energy: -29.399
flat angles P-C4'-P energy: -24.294
tors. eta vs tors. theta energy: -27.803
Dist. restrs. and SS energy: 2.551 (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: 8
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -560.431946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.431946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.571382 (E_RNA)
where:
Base-Base interactions energy: -389.782
where: short stacking energy: -151.072
Base-Backbone interact. energy: -0.001
local terms energy: -170.787991
where:
bonds (distance) C4'-P energy: -32.568
bonds (distance) P-C4' energy: -31.708
flat angles C4'-P-C4' energy: -32.489
flat angles P-C4'-P energy: -24.949
tors. eta vs tors. theta energy: -49.074
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: 2, replica: 5
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -559.615126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.615126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.005322 (E_RNA)
where:
Base-Base interactions energy: -389.982
where: short stacking energy: -157.588
Base-Backbone interact. energy: -0.007
local terms energy: -170.016527
where:
bonds (distance) C4'-P energy: -25.249
bonds (distance) P-C4' energy: -33.133
flat angles C4'-P-C4' energy: -34.862
flat angles P-C4'-P energy: -23.769
tors. eta vs tors. theta energy: -53.003
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: 4
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -538.440321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.440321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.709808 (E_RNA)
where:
Base-Base interactions energy: -385.303
where: short stacking energy: -148.608
Base-Backbone interact. energy: -0.273
local terms energy: -153.134059
where:
bonds (distance) C4'-P energy: -25.498
bonds (distance) P-C4' energy: -30.891
flat angles C4'-P-C4' energy: -27.746
flat angles P-C4'-P energy: -23.833
tors. eta vs tors. theta energy: -45.167
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: 6
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -537.868257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.868257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.069081 (E_RNA)
where:
Base-Base interactions energy: -378.260
where: short stacking energy: -144.749
Base-Backbone interact. energy: -0.001
local terms energy: -159.808156
where:
bonds (distance) C4'-P energy: -30.002
bonds (distance) P-C4' energy: -22.060
flat angles C4'-P-C4' energy: -33.970
flat angles P-C4'-P energy: -24.054
tors. eta vs tors. theta energy: -49.722
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: 5, replica: 3
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -530.090519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.090519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.597477 (E_RNA)
where:
Base-Base interactions energy: -375.004
where: short stacking energy: -144.567
Base-Backbone interact. energy: -0.003
local terms energy: -155.590617
where:
bonds (distance) C4'-P energy: -28.462
bonds (distance) P-C4' energy: -26.981
flat angles C4'-P-C4' energy: -30.656
flat angles P-C4'-P energy: -24.131
tors. eta vs tors. theta energy: -45.359
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: 6, replica: 10
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -504.520531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.520531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.640530 (E_RNA)
where:
Base-Base interactions energy: -376.385
where: short stacking energy: -143.113
Base-Backbone interact. energy: -0.119
local terms energy: -128.136636
where:
bonds (distance) C4'-P energy: -16.062
bonds (distance) P-C4' energy: -19.884
flat angles C4'-P-C4' energy: -28.641
flat angles P-C4'-P energy: -19.769
tors. eta vs tors. theta energy: -43.781
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: 7, replica: 1
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -503.930566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.930566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.040092 (E_RNA)
where:
Base-Base interactions energy: -373.601
where: short stacking energy: -142.677
Base-Backbone interact. energy: -0.004
local terms energy: -130.435739
where:
bonds (distance) C4'-P energy: -21.241
bonds (distance) P-C4' energy: -14.969
flat angles C4'-P-C4' energy: -25.977
flat angles P-C4'-P energy: -23.717
tors. eta vs tors. theta energy: -44.533
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: 8, replica: 7
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -481.338148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.338148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.566491 (E_RNA)
where:
Base-Base interactions energy: -359.078
where: short stacking energy: -134.190
Base-Backbone interact. energy: -0.047
local terms energy: -122.441308
where:
bonds (distance) C4'-P energy: -23.436
bonds (distance) P-C4' energy: -16.492
flat angles C4'-P-C4' energy: -25.413
flat angles P-C4'-P energy: -20.087
tors. eta vs tors. theta energy: -37.013
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -489.209557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.209557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.029522 (E_RNA)
where:
Base-Base interactions energy: -357.985
where: short stacking energy: -138.236
Base-Backbone interact. energy: -0.096
local terms energy: -131.948669
where:
bonds (distance) C4'-P energy: -14.742
bonds (distance) P-C4' energy: -26.074
flat angles C4'-P-C4' energy: -31.025
flat angles P-C4'-P energy: -15.684
tors. eta vs tors. theta energy: -44.423
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: 10, replica: 2
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -401.542219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.542219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.279047 (E_RNA)
where:
Base-Base interactions energy: -293.098
where: short stacking energy: -99.952
Base-Backbone interact. energy: 2.111
local terms energy: -114.291635
where:
bonds (distance) C4'-P energy: -19.038
bonds (distance) P-C4' energy: -25.885
flat angles C4'-P-C4' energy: -27.085
flat angles P-C4'-P energy: -13.073
tors. eta vs tors. theta energy: -29.210
Dist. restrs. and SS energy: 3.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -554.958176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.958176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.438986 (E_RNA)
where:
Base-Base interactions energy: -390.141
where: short stacking energy: -153.603
Base-Backbone interact. energy: -0.001
local terms energy: -165.296824
where:
bonds (distance) C4'-P energy: -28.165
bonds (distance) P-C4' energy: -31.388
flat angles C4'-P-C4' energy: -31.223
flat angles P-C4'-P energy: -25.728
tors. eta vs tors. theta energy: -48.794
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: 448
Temperature: 0.950000
Total energy: -552.893247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.893247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.239416 (E_RNA)
where:
Base-Base interactions energy: -397.038
where: short stacking energy: -155.492
Base-Backbone interact. energy: -0.197
local terms energy: -156.004327
where:
bonds (distance) C4'-P energy: -23.867
bonds (distance) P-C4' energy: -23.938
flat angles C4'-P-C4' energy: -30.615
flat angles P-C4'-P energy: -27.026
tors. eta vs tors. theta energy: -50.558
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -540.419252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.419252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.518297 (E_RNA)
where:
Base-Base interactions energy: -390.110
where: short stacking energy: -145.330
Base-Backbone interact. energy: -0.041
local terms energy: -151.364808
where:
bonds (distance) C4'-P energy: -26.419
bonds (distance) P-C4' energy: -25.469
flat angles C4'-P-C4' energy: -29.788
flat angles P-C4'-P energy: -21.080
tors. eta vs tors. theta energy: -48.610
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -542.583659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.583659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.709905 (E_RNA)
where:
Base-Base interactions energy: -388.031
where: short stacking energy: -146.328
Base-Backbone interact. energy: 1.208
local terms energy: -155.886944
where:
bonds (distance) C4'-P energy: -25.480
bonds (distance) P-C4' energy: -27.789
flat angles C4'-P-C4' energy: -32.413
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -47.570
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -532.965171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.965171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.343771 (E_RNA)
where:
Base-Base interactions energy: -374.334
where: short stacking energy: -149.157
Base-Backbone interact. energy: -0.003
local terms energy: -159.363040
where:
bonds (distance) C4'-P energy: -28.731
bonds (distance) P-C4' energy: -32.277
flat angles C4'-P-C4' energy: -31.526
flat angles P-C4'-P energy: -21.324
tors. eta vs tors. theta energy: -45.505
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -509.391710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.391710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.150844 (E_RNA)
where:
Base-Base interactions energy: -362.319
where: short stacking energy: -143.028
Base-Backbone interact. energy: -0.056
local terms energy: -147.776103
where:
bonds (distance) C4'-P energy: -24.334
bonds (distance) P-C4' energy: -29.181
flat angles C4'-P-C4' energy: -29.602
flat angles P-C4'-P energy: -20.508
tors. eta vs tors. theta energy: -44.150
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: 1
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -505.073498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.073498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.448571 (E_RNA)
where:
Base-Base interactions energy: -366.653
where: short stacking energy: -144.807
Base-Backbone interact. energy: -0.035
local terms energy: -138.760654
where:
bonds (distance) C4'-P energy: -19.996
bonds (distance) P-C4' energy: -33.022
flat angles C4'-P-C4' energy: -21.986
flat angles P-C4'-P energy: -19.167
tors. eta vs tors. theta energy: -44.590
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: 8, replica: 7
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -498.806726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.806726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.919051 (E_RNA)
where:
Base-Base interactions energy: -364.641
where: short stacking energy: -135.796
Base-Backbone interact. energy: 0.016
local terms energy: -134.294127
where:
bonds (distance) C4'-P energy: -23.444
bonds (distance) P-C4' energy: -17.102
flat angles C4'-P-C4' energy: -28.980
flat angles P-C4'-P energy: -20.513
tors. eta vs tors. theta energy: -44.255
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: 9, replica: 9
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -478.244663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.244663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.688392 (E_RNA)
where:
Base-Base interactions energy: -345.674
where: short stacking energy: -129.273
Base-Backbone interact. energy: -0.025
local terms energy: -132.989755
where:
bonds (distance) C4'-P energy: -19.048
bonds (distance) P-C4' energy: -21.087
flat angles C4'-P-C4' energy: -31.518
flat angles P-C4'-P energy: -22.499
tors. eta vs tors. theta energy: -38.837
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: 2
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -414.728146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.728146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.048570 (E_RNA)
where:
Base-Base interactions energy: -294.913
where: short stacking energy: -116.922
Base-Backbone interact. energy: 0.100
local terms energy: -123.235313
where:
bonds (distance) C4'-P energy: -25.501
bonds (distance) P-C4' energy: -25.007
flat angles C4'-P-C4' energy: -23.302
flat angles P-C4'-P energy: -19.141
tors. eta vs tors. theta energy: -30.285
Dist. restrs. and SS energy: 3.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -541.197206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.197206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.253044 (E_RNA)
where:
Base-Base interactions energy: -380.056
where: short stacking energy: -141.698
Base-Backbone interact. energy: -0.581
local terms energy: -161.179037
where:
bonds (distance) C4'-P energy: -28.492
bonds (distance) P-C4' energy: -30.315
flat angles C4'-P-C4' energy: -34.807
flat angles P-C4'-P energy: -24.638
tors. eta vs tors. theta energy: -42.928
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -552.101672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.101672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.674387 (E_RNA)
where:
Base-Base interactions energy: -387.932
where: short stacking energy: -150.942
Base-Backbone interact. energy: -0.042
local terms energy: -164.699956
where:
bonds (distance) C4'-P energy: -28.764
bonds (distance) P-C4' energy: -30.084
flat angles C4'-P-C4' energy: -30.552
flat angles P-C4'-P energy: -24.325
tors. eta vs tors. theta energy: -50.974
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: 449
Temperature: 1.000000
Total energy: -553.740675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.740675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.959013 (E_RNA)
where:
Base-Base interactions energy: -389.487
where: short stacking energy: -150.541
Base-Backbone interact. energy: -0.004
local terms energy: -164.761177
where:
bonds (distance) C4'-P energy: -31.032
bonds (distance) P-C4' energy: -26.858
flat angles C4'-P-C4' energy: -34.267
flat angles P-C4'-P energy: -24.719
tors. eta vs tors. theta energy: -47.886
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -534.122822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.122822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.279381 (E_RNA)
where:
Base-Base interactions energy: -388.540
where: short stacking energy: -154.048
Base-Backbone interact. energy: -0.335
local terms energy: -145.827209
where:
bonds (distance) C4'-P energy: -23.734
bonds (distance) P-C4' energy: -23.106
flat angles C4'-P-C4' energy: -27.469
flat angles P-C4'-P energy: -24.584
tors. eta vs tors. theta energy: -46.935
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -523.245807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.245807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.828939 (E_RNA)
where:
Base-Base interactions energy: -374.228
where: short stacking energy: -144.451
Base-Backbone interact. energy: -0.001
local terms energy: -149.600370
where:
bonds (distance) C4'-P energy: -26.596
bonds (distance) P-C4' energy: -28.650
flat angles C4'-P-C4' energy: -28.455
flat angles P-C4'-P energy: -17.670
tors. eta vs tors. theta energy: -48.231
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: 6, replica: 1
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -524.258609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.258609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.586590 (E_RNA)
where:
Base-Base interactions energy: -376.849
where: short stacking energy: -143.164
Base-Backbone interact. energy: 1.148
local terms energy: -148.956206
where:
bonds (distance) C4'-P energy: -22.356
bonds (distance) P-C4' energy: -29.657
flat angles C4'-P-C4' energy: -28.020
flat angles P-C4'-P energy: -21.652
tors. eta vs tors. theta energy: -47.270
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -503.919283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.919283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.581529 (E_RNA)
where:
Base-Base interactions energy: -357.653
where: short stacking energy: -136.618
Base-Backbone interact. energy: -0.123
local terms energy: -148.002805
where:
bonds (distance) C4'-P energy: -21.415
bonds (distance) P-C4' energy: -26.606
flat angles C4'-P-C4' energy: -31.883
flat angles P-C4'-P energy: -22.863
tors. eta vs tors. theta energy: -45.236
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -512.992095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.992095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.282207 (E_RNA)
where:
Base-Base interactions energy: -369.728
where: short stacking energy: -137.750
Base-Backbone interact. energy: -0.003
local terms energy: -143.845644
where:
bonds (distance) C4'-P energy: -28.834
bonds (distance) P-C4' energy: -28.532
flat angles C4'-P-C4' energy: -22.550
flat angles P-C4'-P energy: -20.243
tors. eta vs tors. theta energy: -43.687
Dist. restrs. and SS energy: 0.290 (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: 449
Temperature: 1.300000
Total energy: -465.720898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.720898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.249193 (E_RNA)
where:
Base-Base interactions energy: -343.818
where: short stacking energy: -128.319
Base-Backbone interact. energy: -0.024
local terms energy: -122.407163
where:
bonds (distance) C4'-P energy: -14.395
bonds (distance) P-C4' energy: -22.866
flat angles C4'-P-C4' energy: -28.661
flat angles P-C4'-P energy: -15.047
tors. eta vs tors. theta energy: -41.438
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: 10, replica: 2
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -403.738620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.738620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.762701 (E_RNA)
where:
Base-Base interactions energy: -287.326
where: short stacking energy: -105.185
Base-Backbone interact. energy: 0.987
local terms energy: -123.423134
where:
bonds (distance) C4'-P energy: -20.356
bonds (distance) P-C4' energy: -28.149
flat angles C4'-P-C4' energy: -29.397
flat angles P-C4'-P energy: -14.213
tors. eta vs tors. theta energy: -31.308
Dist. restrs. and SS energy: 6.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -558.098241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.098241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.413847 (E_RNA)
where:
Base-Base interactions energy: -394.409
where: short stacking energy: -147.954
Base-Backbone interact. energy: -0.015
local terms energy: -163.989603
where:
bonds (distance) C4'-P energy: -25.833
bonds (distance) P-C4' energy: -28.885
flat angles C4'-P-C4' energy: -33.790
flat angles P-C4'-P energy: -26.226
tors. eta vs tors. theta energy: -49.256
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: 450
Temperature: 0.950000
Total energy: -547.968129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.968129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.843275 (E_RNA)
where:
Base-Base interactions energy: -387.535
where: short stacking energy: -154.230
Base-Backbone interact. energy: -0.202
local terms energy: -161.434379
where:
bonds (distance) C4'-P energy: -24.441
bonds (distance) P-C4' energy: -35.039
flat angles C4'-P-C4' energy: -28.729
flat angles P-C4'-P energy: -24.531
tors. eta vs tors. theta energy: -48.694
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -549.421999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.421999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.519501 (E_RNA)
where:
Base-Base interactions energy: -392.504
where: short stacking energy: -150.276
Base-Backbone interact. energy: -0.001
local terms energy: -157.014493
where:
bonds (distance) C4'-P energy: -25.574
bonds (distance) P-C4' energy: -23.962
flat angles C4'-P-C4' energy: -32.252
flat angles P-C4'-P energy: -25.251
tors. eta vs tors. theta energy: -49.975
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: 4, replica: 3
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -541.779386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.779386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.867868 (E_RNA)
where:
Base-Base interactions energy: -391.066
where: short stacking energy: -152.502
Base-Backbone interact. energy: -0.001
local terms energy: -152.927547
where:
bonds (distance) C4'-P energy: -23.911
bonds (distance) P-C4' energy: -30.605
flat angles C4'-P-C4' energy: -26.854
flat angles P-C4'-P energy: -21.911
tors. eta vs tors. theta energy: -49.647
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.126 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -519.247168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.247168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.554640 (E_RNA)
where:
Base-Base interactions energy: -368.627
where: short stacking energy: -136.086
Base-Backbone interact. energy: -0.969
local terms energy: -149.958488
where:
bonds (distance) C4'-P energy: -26.720
bonds (distance) P-C4' energy: -32.950
flat angles C4'-P-C4' energy: -27.986
flat angles P-C4'-P energy: -18.964
tors. eta vs tors. theta energy: -43.338
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: 6, replica: 1
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -515.609846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.609846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.838297 (E_RNA)
where:
Base-Base interactions energy: -365.410
where: short stacking energy: -140.526
Base-Backbone interact. energy: -0.007
local terms energy: -150.421504
where:
bonds (distance) C4'-P energy: -26.817
bonds (distance) P-C4' energy: -22.378
flat angles C4'-P-C4' energy: -31.189
flat angles P-C4'-P energy: -24.736
tors. eta vs tors. theta energy: -45.302
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -508.335629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.335629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.859529 (E_RNA)
where:
Base-Base interactions energy: -369.134
where: short stacking energy: -141.436
Base-Backbone interact. energy: -0.285
local terms energy: -139.725217
where:
bonds (distance) C4'-P energy: -18.560
bonds (distance) P-C4' energy: -26.592
flat angles C4'-P-C4' energy: -32.166
flat angles P-C4'-P energy: -19.095
tors. eta vs tors. theta energy: -43.312
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -495.620103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.620103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.905992 (E_RNA)
where:
Base-Base interactions energy: -359.787
where: short stacking energy: -138.546
Base-Backbone interact. energy: -0.129
local terms energy: -135.989702
where:
bonds (distance) C4'-P energy: -23.337
bonds (distance) P-C4' energy: -30.661
flat angles C4'-P-C4' energy: -27.782
flat angles P-C4'-P energy: -13.331
tors. eta vs tors. theta energy: -40.879
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: 9, replica: 9
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -468.498093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.498093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.032180 (E_RNA)
where:
Base-Base interactions energy: -352.010
where: short stacking energy: -129.614
Base-Backbone interact. energy: -0.010
local terms energy: -117.302594
where:
bonds (distance) C4'-P energy: -16.726
bonds (distance) P-C4' energy: -15.314
flat angles C4'-P-C4' energy: -27.509
flat angles P-C4'-P energy: -17.510
tors. eta vs tors. theta energy: -40.242
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -422.033192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.033192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.200996 (E_RNA)
where:
Base-Base interactions energy: -313.684
where: short stacking energy: -109.728
Base-Backbone interact. energy: 0.280
local terms energy: -109.797747
where:
bonds (distance) C4'-P energy: -23.980
bonds (distance) P-C4' energy: -26.707
flat angles C4'-P-C4' energy: -21.159
flat angles P-C4'-P energy: -10.319
tors. eta vs tors. theta energy: -27.633
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -565.918461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.918461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.087596 (E_RNA)
where:
Base-Base interactions energy: -392.686
where: short stacking energy: -155.507
Base-Backbone interact. energy: -0.126
local terms energy: -173.275234
where:
bonds (distance) C4'-P energy: -30.909
bonds (distance) P-C4' energy: -33.600
flat angles C4'-P-C4' energy: -32.398
flat angles P-C4'-P energy: -25.285
tors. eta vs tors. theta energy: -51.084
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: 451
Temperature: 0.950000
Total energy: -551.359334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.359334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.599740 (E_RNA)
where:
Base-Base interactions energy: -389.730
where: short stacking energy: -147.799
Base-Backbone interact. energy: -0.039
local terms energy: -161.831301
where:
bonds (distance) C4'-P energy: -30.248
bonds (distance) P-C4' energy: -29.833
flat angles C4'-P-C4' energy: -33.887
flat angles P-C4'-P energy: -19.930
tors. eta vs tors. theta energy: -47.934
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: 451
Temperature: 1.000000
Total energy: -534.165905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.165905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.590188 (E_RNA)
where:
Base-Base interactions energy: -384.564
where: short stacking energy: -151.091
Base-Backbone interact. energy: -0.012
local terms energy: -150.014970
where:
bonds (distance) C4'-P energy: -25.823
bonds (distance) P-C4' energy: -28.330
flat angles C4'-P-C4' energy: -30.737
flat angles P-C4'-P energy: -21.386
tors. eta vs tors. theta energy: -43.740
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: 3
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -535.308740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.308740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.439885 (E_RNA)
where:
Base-Base interactions energy: -385.606
where: short stacking energy: -151.567
Base-Backbone interact. energy: -0.004
local terms energy: -150.033213
where:
bonds (distance) C4'-P energy: -27.031
bonds (distance) P-C4' energy: -24.877
flat angles C4'-P-C4' energy: -30.339
flat angles P-C4'-P energy: -19.484
tors. eta vs tors. theta energy: -48.302
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -531.382178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.382178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.515083 (E_RNA)
where:
Base-Base interactions energy: -383.137
where: short stacking energy: -148.475
Base-Backbone interact. energy: -0.179
local terms energy: -148.199041
where:
bonds (distance) C4'-P energy: -18.962
bonds (distance) P-C4' energy: -27.553
flat angles C4'-P-C4' energy: -33.405
flat angles P-C4'-P energy: -20.057
tors. eta vs tors. theta energy: -48.222
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: 6, replica: 1
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -548.500833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.500833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.667548 (E_RNA)
where:
Base-Base interactions energy: -383.268
where: short stacking energy: -144.874
Base-Backbone interact. energy: -0.123
local terms energy: -165.276955
where:
bonds (distance) C4'-P energy: -28.650
bonds (distance) P-C4' energy: -26.889
flat angles C4'-P-C4' energy: -35.724
flat angles P-C4'-P energy: -21.601
tors. eta vs tors. theta energy: -52.413
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: 7, replica: 10
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -507.504440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.504440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.827792 (E_RNA)
where:
Base-Base interactions energy: -363.265
where: short stacking energy: -137.765
Base-Backbone interact. energy: -0.128
local terms energy: -144.435200
where:
bonds (distance) C4'-P energy: -23.559
bonds (distance) P-C4' energy: -28.578
flat angles C4'-P-C4' energy: -27.140
flat angles P-C4'-P energy: -21.264
tors. eta vs tors. theta energy: -43.895
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: 8, replica: 7
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -491.243065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.243065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.823017 (E_RNA)
where:
Base-Base interactions energy: -350.881
where: short stacking energy: -133.306
Base-Backbone interact. energy: -0.062
local terms energy: -140.879158
where:
bonds (distance) C4'-P energy: -24.806
bonds (distance) P-C4' energy: -24.493
flat angles C4'-P-C4' energy: -25.696
flat angles P-C4'-P energy: -26.340
tors. eta vs tors. theta energy: -39.545
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -479.899871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.899871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.161588 (E_RNA)
where:
Base-Base interactions energy: -358.700
where: short stacking energy: -134.949
Base-Backbone interact. energy: -0.052
local terms energy: -122.625930
where:
bonds (distance) C4'-P energy: -15.317
bonds (distance) P-C4' energy: -25.042
flat angles C4'-P-C4' energy: -23.946
flat angles P-C4'-P energy: -18.355
tors. eta vs tors. theta energy: -39.965
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -411.017297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.017297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.493377 (E_RNA)
where:
Base-Base interactions energy: -302.376
where: short stacking energy: -107.167
Base-Backbone interact. energy: -0.981
local terms energy: -111.135625
where:
bonds (distance) C4'-P energy: -18.054
bonds (distance) P-C4' energy: -24.108
flat angles C4'-P-C4' energy: -25.488
flat angles P-C4'-P energy: -12.731
tors. eta vs tors. theta energy: -30.754
Dist. restrs. and SS energy: 3.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -565.539723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.539723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.827856 (E_RNA)
where:
Base-Base interactions energy: -398.751
where: short stacking energy: -160.280
Base-Backbone interact. energy: -0.042
local terms energy: -167.034551
where:
bonds (distance) C4'-P energy: -29.120
bonds (distance) P-C4' energy: -30.042
flat angles C4'-P-C4' energy: -28.289
flat angles P-C4'-P energy: -27.749
tors. eta vs tors. theta energy: -51.835
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: 2, replica: 5
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -557.143297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.143297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.394017 (E_RNA)
where:
Base-Base interactions energy: -390.332
where: short stacking energy: -151.294
Base-Backbone interact. energy: -0.575
local terms energy: -166.634909
where:
bonds (distance) C4'-P energy: -29.766
bonds (distance) P-C4' energy: -29.323
flat angles C4'-P-C4' energy: -33.227
flat angles P-C4'-P energy: -24.430
tors. eta vs tors. theta energy: -49.889
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -538.149000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.149000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.565108 (E_RNA)
where:
Base-Base interactions energy: -377.696
where: short stacking energy: -141.718
Base-Backbone interact. energy: -0.101
local terms energy: -160.773165
where:
bonds (distance) C4'-P energy: -28.243
bonds (distance) P-C4' energy: -26.994
flat angles C4'-P-C4' energy: -32.119
flat angles P-C4'-P energy: -22.378
tors. eta vs tors. theta energy: -51.038
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -533.116085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.116085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.455136 (E_RNA)
where:
Base-Base interactions energy: -371.889
where: short stacking energy: -143.177
Base-Backbone interact. energy: -0.226
local terms energy: -161.340223
where:
bonds (distance) C4'-P energy: -29.112
bonds (distance) P-C4' energy: -30.432
flat angles C4'-P-C4' energy: -29.969
flat angles P-C4'-P energy: -24.862
tors. eta vs tors. theta energy: -46.966
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: 452
Temperature: 1.100000
Total energy: -532.437943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.437943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.984325 (E_RNA)
where:
Base-Base interactions energy: -382.347
where: short stacking energy: -154.093
Base-Backbone interact. energy: -0.108
local terms energy: -150.528939
where:
bonds (distance) C4'-P energy: -24.899
bonds (distance) P-C4' energy: -29.600
flat angles C4'-P-C4' energy: -25.151
flat angles P-C4'-P energy: -25.478
tors. eta vs tors. theta energy: -45.401
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: 452
Temperature: 1.150000
Total energy: -519.049881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.049881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.854673 (E_RNA)
where:
Base-Base interactions energy: -370.705
where: short stacking energy: -145.037
Base-Backbone interact. energy: -0.197
local terms energy: -148.952697
where:
bonds (distance) C4'-P energy: -33.034
bonds (distance) P-C4' energy: -30.272
flat angles C4'-P-C4' energy: -23.771
flat angles P-C4'-P energy: -21.212
tors. eta vs tors. theta energy: -40.664
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -496.490568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.490568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.992146 (E_RNA)
where:
Base-Base interactions energy: -365.241
where: short stacking energy: -146.043
Base-Backbone interact. energy: -0.003
local terms energy: -134.748615
where:
bonds (distance) C4'-P energy: -21.179
bonds (distance) P-C4' energy: -21.984
flat angles C4'-P-C4' energy: -27.536
flat angles P-C4'-P energy: -18.531
tors. eta vs tors. theta energy: -45.519
Dist. restrs. and SS energy: 3.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -488.550726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.550726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.748196 (E_RNA)
where:
Base-Base interactions energy: -356.303
where: short stacking energy: -133.134
Base-Backbone interact. energy: 0.110
local terms energy: -132.555760
where:
bonds (distance) C4'-P energy: -23.984
bonds (distance) P-C4' energy: -18.467
flat angles C4'-P-C4' energy: -28.629
flat angles P-C4'-P energy: -23.567
tors. eta vs tors. theta energy: -37.908
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: 9, replica: 9
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -482.384155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.384155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.911752 (E_RNA)
where:
Base-Base interactions energy: -339.904
where: short stacking energy: -129.223
Base-Backbone interact. energy: -0.162
local terms energy: -142.846262
where:
bonds (distance) C4'-P energy: -24.989
bonds (distance) P-C4' energy: -23.781
flat angles C4'-P-C4' energy: -29.636
flat angles P-C4'-P energy: -18.969
tors. eta vs tors. theta energy: -45.471
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: 10, replica: 2
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -416.528779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.528779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.564715 (E_RNA)
where:
Base-Base interactions energy: -313.113
where: short stacking energy: -109.939
Base-Backbone interact. energy: -0.075
local terms energy: -107.799279
where:
bonds (distance) C4'-P energy: -15.785
bonds (distance) P-C4' energy: -23.924
flat angles C4'-P-C4' energy: -27.331
flat angles P-C4'-P energy: -8.094
tors. eta vs tors. theta energy: -32.665
Dist. restrs. and SS energy: 4.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -560.922861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.922861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.001150 (E_RNA)
where:
Base-Base interactions energy: -394.096
where: short stacking energy: -159.707
Base-Backbone interact. energy: -0.009
local terms energy: -166.896781
where:
bonds (distance) C4'-P energy: -27.605
bonds (distance) P-C4' energy: -35.486
flat angles C4'-P-C4' energy: -32.240
flat angles P-C4'-P energy: -21.983
tors. eta vs tors. theta energy: -49.581
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -554.547195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.547195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.783385 (E_RNA)
where:
Base-Base interactions energy: -391.973
where: short stacking energy: -155.088
Base-Backbone interact. energy: -0.005
local terms energy: -162.805339
where:
bonds (distance) C4'-P energy: -27.044
bonds (distance) P-C4' energy: -30.210
flat angles C4'-P-C4' energy: -33.755
flat angles P-C4'-P energy: -21.399
tors. eta vs tors. theta energy: -50.397
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: 3
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -542.368893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.368893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.885227 (E_RNA)
where:
Base-Base interactions energy: -380.173
where: short stacking energy: -145.901
Base-Backbone interact. energy: 0.039
local terms energy: -163.569025
where:
bonds (distance) C4'-P energy: -31.230
bonds (distance) P-C4' energy: -29.706
flat angles C4'-P-C4' energy: -32.165
flat angles P-C4'-P energy: -24.650
tors. eta vs tors. theta energy: -45.818
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -544.266196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.266196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.529894 (E_RNA)
where:
Base-Base interactions energy: -388.404
where: short stacking energy: -148.464
Base-Backbone interact. energy: -0.002
local terms energy: -156.124197
where:
bonds (distance) C4'-P energy: -25.528
bonds (distance) P-C4' energy: -27.885
flat angles C4'-P-C4' energy: -34.974
flat angles P-C4'-P energy: -20.135
tors. eta vs tors. theta energy: -47.603
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: 4
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -513.124050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.124050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.763003 (E_RNA)
where:
Base-Base interactions energy: -370.930
where: short stacking energy: -141.114
Base-Backbone interact. energy: -0.302
local terms energy: -142.531427
where:
bonds (distance) C4'-P energy: -29.740
bonds (distance) P-C4' energy: -21.706
flat angles C4'-P-C4' energy: -29.050
flat angles P-C4'-P energy: -17.490
tors. eta vs tors. theta energy: -44.546
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -522.361916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.361916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.440219 (E_RNA)
where:
Base-Base interactions energy: -380.508
where: short stacking energy: -143.920
Base-Backbone interact. energy: 0.438
local terms energy: -142.370351
where:
bonds (distance) C4'-P energy: -19.440
bonds (distance) P-C4' energy: -27.087
flat angles C4'-P-C4' energy: -29.706
flat angles P-C4'-P energy: -18.813
tors. eta vs tors. theta energy: -47.324
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. 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: -506.550052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.550052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.769626 (E_RNA)
where:
Base-Base interactions energy: -376.212
where: short stacking energy: -134.515
Base-Backbone interact. energy: -0.323
local terms energy: -130.234767
where:
bonds (distance) C4'-P energy: -22.411
bonds (distance) P-C4' energy: -19.442
flat angles C4'-P-C4' energy: -27.664
flat angles P-C4'-P energy: -16.034
tors. eta vs tors. theta energy: -44.683
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: 8, replica: 10
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -484.432424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.432424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.869220 (E_RNA)
where:
Base-Base interactions energy: -358.714
where: short stacking energy: -132.510
Base-Backbone interact. energy: -0.034
local terms energy: -126.120992
where:
bonds (distance) C4'-P energy: -21.068
bonds (distance) P-C4' energy: -26.563
flat angles C4'-P-C4' energy: -23.261
flat angles P-C4'-P energy: -18.005
tors. eta vs tors. theta energy: -37.224
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: 9, replica: 9
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -484.944022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.944022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.645034 (E_RNA)
where:
Base-Base interactions energy: -348.992
where: short stacking energy: -136.424
Base-Backbone interact. energy: -0.047
local terms energy: -137.443758
where:
bonds (distance) C4'-P energy: -24.563
bonds (distance) P-C4' energy: -27.994
flat angles C4'-P-C4' energy: -26.040
flat angles P-C4'-P energy: -17.534
tors. eta vs tors. theta energy: -41.312
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -429.774970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.774970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.554276 (E_RNA)
where:
Base-Base interactions energy: -324.978
where: short stacking energy: -114.285
Base-Backbone interact. energy: 5.648
local terms energy: -112.760447
where:
bonds (distance) C4'-P energy: -24.175
bonds (distance) P-C4' energy: -21.119
flat angles C4'-P-C4' energy: -19.854
flat angles P-C4'-P energy: -16.856
tors. eta vs tors. theta energy: -30.756
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -557.582206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.582206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.784577 (E_RNA)
where:
Base-Base interactions energy: -403.150
where: short stacking energy: -155.411
Base-Backbone interact. energy: -0.004
local terms energy: -154.630363
where:
bonds (distance) C4'-P energy: -22.465
bonds (distance) P-C4' energy: -27.853
flat angles C4'-P-C4' energy: -34.840
flat angles P-C4'-P energy: -19.096
tors. eta vs tors. theta energy: -50.376
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: 454
Temperature: 0.950000
Total energy: -557.032161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.032161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.099054 (E_RNA)
where:
Base-Base interactions energy: -392.331
where: short stacking energy: -151.832
Base-Backbone interact. energy: -0.240
local terms energy: -164.528030
where:
bonds (distance) C4'-P energy: -28.557
bonds (distance) P-C4' energy: -27.680
flat angles C4'-P-C4' energy: -31.410
flat angles P-C4'-P energy: -27.128
tors. eta vs tors. theta energy: -49.754
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: 1
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -542.011677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.011677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.424578 (E_RNA)
where:
Base-Base interactions energy: -386.693
where: short stacking energy: -148.966
Base-Backbone interact. energy: -0.001
local terms energy: -155.730813
where:
bonds (distance) C4'-P energy: -19.073
bonds (distance) P-C4' energy: -32.603
flat angles C4'-P-C4' energy: -34.078
flat angles P-C4'-P energy: -23.101
tors. eta vs tors. theta energy: -46.876
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: 3
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -526.695320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.695320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.868173 (E_RNA)
where:
Base-Base interactions energy: -382.886
where: short stacking energy: -146.462
Base-Backbone interact. energy: 1.116
local terms energy: -145.098398
where:
bonds (distance) C4'-P energy: -21.579
bonds (distance) P-C4' energy: -25.594
flat angles C4'-P-C4' energy: -29.790
flat angles P-C4'-P energy: -20.691
tors. eta vs tors. theta energy: -47.443
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: 5, replica: 7
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -534.105485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.105485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.538219 (E_RNA)
where:
Base-Base interactions energy: -382.562
where: short stacking energy: -147.397
Base-Backbone interact. energy: -0.002
local terms energy: -151.974311
where:
bonds (distance) C4'-P energy: -19.587
bonds (distance) P-C4' energy: -27.510
flat angles C4'-P-C4' energy: -31.227
flat angles P-C4'-P energy: -24.554
tors. eta vs tors. theta energy: -49.096
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: 4
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -516.941971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.941971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.195563 (E_RNA)
where:
Base-Base interactions energy: -361.662
where: short stacking energy: -134.565
Base-Backbone interact. energy: -0.001
local terms energy: -155.532113
where:
bonds (distance) C4'-P energy: -30.519
bonds (distance) P-C4' energy: -26.685
flat angles C4'-P-C4' energy: -29.074
flat angles P-C4'-P energy: -22.618
tors. eta vs tors. theta energy: -46.636
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: 7, replica: 10
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -492.299205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.299205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.950088 (E_RNA)
where:
Base-Base interactions energy: -365.140
where: short stacking energy: -140.115
Base-Backbone interact. energy: -0.096
local terms energy: -127.713861
where:
bonds (distance) C4'-P energy: -19.864
bonds (distance) P-C4' energy: -21.891
flat angles C4'-P-C4' energy: -24.709
flat angles P-C4'-P energy: -16.936
tors. eta vs tors. theta energy: -44.314
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: 454
Temperature: 1.250000
Total energy: -510.764697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.764697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.551400 (E_RNA)
where:
Base-Base interactions energy: -368.478
where: short stacking energy: -150.403
Base-Backbone interact. energy: -0.043
local terms energy: -143.030892
where:
bonds (distance) C4'-P energy: -27.407
bonds (distance) P-C4' energy: -22.765
flat angles C4'-P-C4' energy: -24.602
flat angles P-C4'-P energy: -22.173
tors. eta vs tors. theta energy: -46.084
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: 9
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -475.220011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.220011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.589921 (E_RNA)
where:
Base-Base interactions energy: -351.123
where: short stacking energy: -126.745
Base-Backbone interact. energy: -0.025
local terms energy: -124.880241
where:
bonds (distance) C4'-P energy: -23.167
bonds (distance) P-C4' energy: -22.314
flat angles C4'-P-C4' energy: -20.449
flat angles P-C4'-P energy: -20.001
tors. eta vs tors. theta energy: -38.949
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -420.143897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.143897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.918955 (E_RNA)
where:
Base-Base interactions energy: -302.213
where: short stacking energy: -108.568
Base-Backbone interact. energy: -0.537
local terms energy: -119.169465
where:
bonds (distance) C4'-P energy: -21.973
bonds (distance) P-C4' energy: -24.987
flat angles C4'-P-C4' energy: -28.048
flat angles P-C4'-P energy: -14.017
tors. eta vs tors. theta energy: -30.143
Dist. restrs. and SS energy: 1.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -556.119161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.119161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.352369 (E_RNA)
where:
Base-Base interactions energy: -403.406
where: short stacking energy: -157.241
Base-Backbone interact. energy: -0.001
local terms energy: -153.070489
where:
bonds (distance) C4'-P energy: -20.759
bonds (distance) P-C4' energy: -25.703
flat angles C4'-P-C4' energy: -35.144
flat angles P-C4'-P energy: -22.549
tors. eta vs tors. theta energy: -48.916
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -549.258074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.258074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.642662 (E_RNA)
where:
Base-Base interactions energy: -393.184
where: short stacking energy: -153.160
Base-Backbone interact. energy: -0.007
local terms energy: -156.451731
where:
bonds (distance) C4'-P energy: -27.178
bonds (distance) P-C4' energy: -28.242
flat angles C4'-P-C4' energy: -30.861
flat angles P-C4'-P energy: -19.507
tors. eta vs tors. theta energy: -50.664
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: 455
Temperature: 1.000000
Total energy: -545.236604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.236604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.408269 (E_RNA)
where:
Base-Base interactions energy: -382.671
where: short stacking energy: -148.075
Base-Backbone interact. energy: -0.598
local terms energy: -162.138479
where:
bonds (distance) C4'-P energy: -29.638
bonds (distance) P-C4' energy: -26.093
flat angles C4'-P-C4' energy: -34.142
flat angles P-C4'-P energy: -23.171
tors. eta vs tors. theta energy: -49.094
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: 7
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -535.911307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.911307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.429892 (E_RNA)
where:
Base-Base interactions energy: -382.335
where: short stacking energy: -145.705
Base-Backbone interact. energy: -0.004
local terms energy: -154.090653
where:
bonds (distance) C4'-P energy: -26.082
bonds (distance) P-C4' energy: -21.528
flat angles C4'-P-C4' energy: -31.068
flat angles P-C4'-P energy: -24.704
tors. eta vs tors. theta energy: -50.709
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: 3
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -519.156503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.156503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.696729 (E_RNA)
where:
Base-Base interactions energy: -378.286
where: short stacking energy: -150.292
Base-Backbone interact. energy: -0.003
local terms energy: -141.407281
where:
bonds (distance) C4'-P energy: -13.952
bonds (distance) P-C4' energy: -28.624
flat angles C4'-P-C4' energy: -30.365
flat angles P-C4'-P energy: -19.167
tors. eta vs tors. theta energy: -49.299
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: 10
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -496.939999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.939999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.572261 (E_RNA)
where:
Base-Base interactions energy: -358.151
where: short stacking energy: -136.591
Base-Backbone interact. energy: -0.271
local terms energy: -139.150577
where:
bonds (distance) C4'-P energy: -26.192
bonds (distance) P-C4' energy: -19.654
flat angles C4'-P-C4' energy: -26.987
flat angles P-C4'-P energy: -23.336
tors. eta vs tors. theta energy: -42.981
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: 7, replica: 4
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -492.031778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.031778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.360275 (E_RNA)
where:
Base-Base interactions energy: -350.215
where: short stacking energy: -126.959
Base-Backbone interact. energy: -0.064
local terms energy: -142.080933
where:
bonds (distance) C4'-P energy: -22.211
bonds (distance) P-C4' energy: -25.852
flat angles C4'-P-C4' energy: -28.537
flat angles P-C4'-P energy: -21.455
tors. eta vs tors. theta energy: -44.026
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: 9
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -483.948607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.948607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.466515 (E_RNA)
where:
Base-Base interactions energy: -362.025
where: short stacking energy: -142.744
Base-Backbone interact. energy: -0.037
local terms energy: -122.404207
where:
bonds (distance) C4'-P energy: -20.328
bonds (distance) P-C4' energy: -23.854
flat angles C4'-P-C4' energy: -21.843
flat angles P-C4'-P energy: -17.228
tors. eta vs tors. theta energy: -39.152
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: 9, replica: 6
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -474.060305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.060305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.053894 (E_RNA)
where:
Base-Base interactions energy: -342.840
where: short stacking energy: -129.795
Base-Backbone interact. energy: 0.054
local terms energy: -132.842056
where:
bonds (distance) C4'-P energy: -29.701
bonds (distance) P-C4' energy: -17.733
flat angles C4'-P-C4' energy: -26.108
flat angles P-C4'-P energy: -19.332
tors. eta vs tors. theta energy: -39.967
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -409.030990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.030990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.372161 (E_RNA)
where:
Base-Base interactions energy: -288.614
where: short stacking energy: -96.582
Base-Backbone interact. energy: -0.974
local terms energy: -122.784109
where:
bonds (distance) C4'-P energy: -26.876
bonds (distance) P-C4' energy: -23.640
flat angles C4'-P-C4' energy: -21.150
flat angles P-C4'-P energy: -18.313
tors. eta vs tors. theta energy: -32.805
Dist. restrs. and SS energy: 3.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -562.538678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.538678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.766359 (E_RNA)
where:
Base-Base interactions energy: -402.856
where: short stacking energy: -157.655
Base-Backbone interact. energy: -0.266
local terms energy: -160.147923
where:
bonds (distance) C4'-P energy: -27.556
bonds (distance) P-C4' energy: -26.250
flat angles C4'-P-C4' energy: -31.170
flat angles P-C4'-P energy: -26.362
tors. eta vs tors. theta energy: -48.809
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -552.062783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.062783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.342573 (E_RNA)
where:
Base-Base interactions energy: -396.723
where: short stacking energy: -154.284
Base-Backbone interact. energy: -0.017
local terms energy: -155.602733
where:
bonds (distance) C4'-P energy: -26.297
bonds (distance) P-C4' energy: -27.234
flat angles C4'-P-C4' energy: -31.518
flat angles P-C4'-P energy: -20.058
tors. eta vs tors. theta energy: -50.495
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: 7
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -540.845726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.845726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.897266 (E_RNA)
where:
Base-Base interactions energy: -382.338
where: short stacking energy: -142.962
Base-Backbone interact. energy: -0.126
local terms energy: -158.433066
where:
bonds (distance) C4'-P energy: -29.145
bonds (distance) P-C4' energy: -27.104
flat angles C4'-P-C4' energy: -32.969
flat angles P-C4'-P energy: -25.035
tors. eta vs tors. theta energy: -44.179
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -535.403455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.403455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.413476 (E_RNA)
where:
Base-Base interactions energy: -389.725
where: short stacking energy: -146.651
Base-Backbone interact. energy: -0.002
local terms energy: -145.686935
where:
bonds (distance) C4'-P energy: -22.483
bonds (distance) P-C4' energy: -20.628
flat angles C4'-P-C4' energy: -34.507
flat angles P-C4'-P energy: -24.223
tors. eta vs tors. theta energy: -43.846
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -525.677106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.677106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.788338 (E_RNA)
where:
Base-Base interactions energy: -380.242
where: short stacking energy: -149.094
Base-Backbone interact. energy: 2.168
local terms energy: -147.715081
where:
bonds (distance) C4'-P energy: -22.307
bonds (distance) P-C4' energy: -26.381
flat angles C4'-P-C4' energy: -29.780
flat angles P-C4'-P energy: -21.515
tors. eta vs tors. theta energy: -47.731
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -499.387674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.387674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.565348 (E_RNA)
where:
Base-Base interactions energy: -354.763
where: short stacking energy: -127.579
Base-Backbone interact. energy: -0.700
local terms energy: -144.102141
where:
bonds (distance) C4'-P energy: -22.693
bonds (distance) P-C4' energy: -33.608
flat angles C4'-P-C4' energy: -31.375
flat angles P-C4'-P energy: -17.979
tors. eta vs tors. theta energy: -38.447
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: 7, replica: 9
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -508.065967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.065967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.095653 (E_RNA)
where:
Base-Base interactions energy: -371.910
where: short stacking energy: -141.408
Base-Backbone interact. energy: -0.046
local terms energy: -136.140026
where:
bonds (distance) C4'-P energy: -19.421
bonds (distance) P-C4' energy: -21.723
flat angles C4'-P-C4' energy: -26.961
flat angles P-C4'-P energy: -21.016
tors. eta vs tors. theta energy: -47.019
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -487.363416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.363416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.801753 (E_RNA)
where:
Base-Base interactions energy: -352.927
where: short stacking energy: -135.966
Base-Backbone interact. energy: -1.052
local terms energy: -133.823136
where:
bonds (distance) C4'-P energy: -17.249
bonds (distance) P-C4' energy: -27.122
flat angles C4'-P-C4' energy: -23.373
flat angles P-C4'-P energy: -25.156
tors. eta vs tors. theta energy: -40.923
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: 9, replica: 2
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -416.519695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.519695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.869226 (E_RNA)
where:
Base-Base interactions energy: -294.154
where: short stacking energy: -104.813
Base-Backbone interact. energy: -0.726
local terms energy: -123.989284
where:
bonds (distance) C4'-P energy: -23.337
bonds (distance) P-C4' energy: -27.412
flat angles C4'-P-C4' energy: -25.827
flat angles P-C4'-P energy: -14.526
tors. eta vs tors. theta energy: -32.888
Dist. restrs. and SS energy: 2.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -459.344552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.344552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.014924 (E_RNA)
where:
Base-Base interactions energy: -323.045
where: short stacking energy: -117.256
Base-Backbone interact. energy: -0.453
local terms energy: -136.516982
where:
bonds (distance) C4'-P energy: -24.821
bonds (distance) P-C4' energy: -25.079
flat angles C4'-P-C4' energy: -26.863
flat angles P-C4'-P energy: -18.122
tors. eta vs tors. theta energy: -41.632
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: 1, replica: 5
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -561.694643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.694643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.046632 (E_RNA)
where:
Base-Base interactions energy: -393.948
where: short stacking energy: -152.871
Base-Backbone interact. energy: -0.139
local terms energy: -168.060591
where:
bonds (distance) C4'-P energy: -25.775
bonds (distance) P-C4' energy: -33.017
flat angles C4'-P-C4' energy: -33.974
flat angles P-C4'-P energy: -24.188
tors. eta vs tors. theta energy: -51.107
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -543.043317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.043317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.287651 (E_RNA)
where:
Base-Base interactions energy: -376.594
where: short stacking energy: -139.427
Base-Backbone interact. energy: -0.012
local terms energy: -166.681697
where:
bonds (distance) C4'-P energy: -30.870
bonds (distance) P-C4' energy: -29.107
flat angles C4'-P-C4' energy: -31.316
flat angles P-C4'-P energy: -26.748
tors. eta vs tors. theta energy: -48.641
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: 7
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -541.669868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.669868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.791798 (E_RNA)
where:
Base-Base interactions energy: -384.889
where: short stacking energy: -144.676
Base-Backbone interact. energy: -0.001
local terms energy: -156.958532
where:
bonds (distance) C4'-P energy: -32.203
bonds (distance) P-C4' energy: -23.535
flat angles C4'-P-C4' energy: -31.006
flat angles P-C4'-P energy: -21.842
tors. eta vs tors. theta energy: -48.372
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -535.462789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.462789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.680520 (E_RNA)
where:
Base-Base interactions energy: -381.981
where: short stacking energy: -151.401
Base-Backbone interact. energy: -0.013
local terms energy: -153.685991
where:
bonds (distance) C4'-P energy: -28.157
bonds (distance) P-C4' energy: -19.535
flat angles C4'-P-C4' energy: -33.180
flat angles P-C4'-P energy: -22.704
tors. eta vs tors. theta energy: -50.110
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: 5, replica: 3
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -530.496885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.496885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.756891 (E_RNA)
where:
Base-Base interactions energy: -368.906
where: short stacking energy: -144.515
Base-Backbone interact. energy: 0.375
local terms energy: -162.442703
where:
bonds (distance) C4'-P energy: -28.834
bonds (distance) P-C4' energy: -28.248
flat angles C4'-P-C4' energy: -31.002
flat angles P-C4'-P energy: -24.166
tors. eta vs tors. theta energy: -50.193
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -515.113001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.113001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.191185 (E_RNA)
where:
Base-Base interactions energy: -368.007
where: short stacking energy: -139.409
Base-Backbone interact. energy: -0.124
local terms energy: -147.059544
where:
bonds (distance) C4'-P energy: -23.613
bonds (distance) P-C4' energy: -28.027
flat angles C4'-P-C4' energy: -26.246
flat angles P-C4'-P energy: -26.296
tors. eta vs tors. theta energy: -42.877
Dist. restrs. and SS energy: 0.078 (S_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: 457
Temperature: 1.200000
Total energy: -501.682190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.682190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.936666 (E_RNA)
where:
Base-Base interactions energy: -362.054
where: short stacking energy: -135.171
Base-Backbone interact. energy: -0.595
local terms energy: -139.288129
where:
bonds (distance) C4'-P energy: -20.508
bonds (distance) P-C4' energy: -30.512
flat angles C4'-P-C4' energy: -28.667
flat angles P-C4'-P energy: -19.116
tors. eta vs tors. theta energy: -40.486
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: 8, replica: 4
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -496.575434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.575434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.067492 (E_RNA)
where:
Base-Base interactions energy: -354.259
where: short stacking energy: -136.389
Base-Backbone interact. energy: -0.018
local terms energy: -142.790889
where:
bonds (distance) C4'-P energy: -20.349
bonds (distance) P-C4' energy: -22.235
flat angles C4'-P-C4' energy: -33.821
flat angles P-C4'-P energy: -21.269
tors. eta vs tors. theta energy: -45.118
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: 9, replica: 2
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -407.850590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.850590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.325003 (E_RNA)
where:
Base-Base interactions energy: -302.038
where: short stacking energy: -104.621
Base-Backbone interact. energy: 0.363
local terms energy: -109.649665
where:
bonds (distance) C4'-P energy: -22.199
bonds (distance) P-C4' energy: -25.029
flat angles C4'-P-C4' energy: -21.160
flat angles P-C4'-P energy: -15.521
tors. eta vs tors. theta energy: -25.741
Dist. restrs. and SS energy: 3.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -473.107640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.107640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.508950 (E_RNA)
where:
Base-Base interactions energy: -343.425
where: short stacking energy: -129.232
Base-Backbone interact. energy: -0.204
local terms energy: -129.880145
where:
bonds (distance) C4'-P energy: -19.785
bonds (distance) P-C4' energy: -25.043
flat angles C4'-P-C4' energy: -24.132
flat angles P-C4'-P energy: -18.174
tors. eta vs tors. theta energy: -42.748
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: 1, replica: 8
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -553.567145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.567145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.646170 (E_RNA)
where:
Base-Base interactions energy: -394.967
where: short stacking energy: -152.386
Base-Backbone interact. energy: -0.001
local terms energy: -158.678812
where:
bonds (distance) C4'-P energy: -26.661
bonds (distance) P-C4' energy: -26.309
flat angles C4'-P-C4' energy: -31.222
flat angles P-C4'-P energy: -25.471
tors. eta vs tors. theta energy: -49.016
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -546.560888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.560888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.850994 (E_RNA)
where:
Base-Base interactions energy: -394.730
where: short stacking energy: -155.143
Base-Backbone interact. energy: 0.478
local terms energy: -152.598755
where:
bonds (distance) C4'-P energy: -24.653
bonds (distance) P-C4' energy: -23.024
flat angles C4'-P-C4' energy: -30.534
flat angles P-C4'-P energy: -26.001
tors. eta vs tors. theta energy: -48.387
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: 3, replica: 1
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -536.737833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.737833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.873859 (E_RNA)
where:
Base-Base interactions energy: -388.392
where: short stacking energy: -149.787
Base-Backbone interact. energy: -0.001
local terms energy: -148.480646
where:
bonds (distance) C4'-P energy: -29.837
bonds (distance) P-C4' energy: -26.364
flat angles C4'-P-C4' energy: -28.894
flat angles P-C4'-P energy: -17.765
tors. eta vs tors. theta energy: -45.620
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: 4, replica: 7
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -534.401520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.401520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.607251 (E_RNA)
where:
Base-Base interactions energy: -384.594
where: short stacking energy: -149.806
Base-Backbone interact. energy: -0.001
local terms energy: -151.081865
where:
bonds (distance) C4'-P energy: -23.649
bonds (distance) P-C4' energy: -24.057
flat angles C4'-P-C4' energy: -29.765
flat angles P-C4'-P energy: -24.581
tors. eta vs tors. theta energy: -49.030
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -528.603760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.603760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.746876 (E_RNA)
where:
Base-Base interactions energy: -374.266
where: short stacking energy: -144.118
Base-Backbone interact. energy: 0.025
local terms energy: -155.967325
where:
bonds (distance) C4'-P energy: -27.958
bonds (distance) P-C4' energy: -28.491
flat angles C4'-P-C4' energy: -26.249
flat angles P-C4'-P energy: -24.706
tors. eta vs tors. theta energy: -48.563
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -514.866109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.866109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.663957 (E_RNA)
where:
Base-Base interactions energy: -366.035
where: short stacking energy: -143.588
Base-Backbone interact. energy: -0.004
local terms energy: -149.624646
where:
bonds (distance) C4'-P energy: -27.161
bonds (distance) P-C4' energy: -28.817
flat angles C4'-P-C4' energy: -28.052
flat angles P-C4'-P energy: -19.418
tors. eta vs tors. theta energy: -46.176
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: 4
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -497.807421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.807421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.744123 (E_RNA)
where:
Base-Base interactions energy: -345.759
where: short stacking energy: -130.088
Base-Backbone interact. energy: -0.091
local terms energy: -152.893599
where:
bonds (distance) C4'-P energy: -25.998
bonds (distance) P-C4' energy: -25.887
flat angles C4'-P-C4' energy: -32.728
flat angles P-C4'-P energy: -23.397
tors. eta vs tors. theta energy: -44.883
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -509.774778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.774778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.950305 (E_RNA)
where:
Base-Base interactions energy: -364.270
where: short stacking energy: -138.207
Base-Backbone interact. energy: -0.240
local terms energy: -145.440313
where:
bonds (distance) C4'-P energy: -25.253
bonds (distance) P-C4' energy: -22.951
flat angles C4'-P-C4' energy: -29.831
flat angles P-C4'-P energy: -22.716
tors. eta vs tors. theta energy: -44.689
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: 458
Temperature: 1.300000
Total energy: -478.727946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.727946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.119080 (E_RNA)
where:
Base-Base interactions energy: -347.502
where: short stacking energy: -130.626
Base-Backbone interact. energy: -0.058
local terms energy: -132.731870
where:
bonds (distance) C4'-P energy: -19.598
bonds (distance) P-C4' energy: -20.486
flat angles C4'-P-C4' energy: -31.173
flat angles P-C4'-P energy: -19.593
tors. eta vs tors. theta energy: -41.881
Dist. restrs. and SS energy: 1.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -420.551200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.551200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.347799 (E_RNA)
where:
Base-Base interactions energy: -301.915
where: short stacking energy: -102.673
Base-Backbone interact. energy: 1.785
local terms energy: -121.434824
where:
bonds (distance) C4'-P energy: -22.782
bonds (distance) P-C4' energy: -27.215
flat angles C4'-P-C4' energy: -20.628
flat angles P-C4'-P energy: -18.235
tors. eta vs tors. theta energy: -32.574
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -558.047225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.047225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.193348 (E_RNA)
where:
Base-Base interactions energy: -393.144
where: short stacking energy: -151.410
Base-Backbone interact. energy: -0.608
local terms energy: -164.441269
where:
bonds (distance) C4'-P energy: -31.233
bonds (distance) P-C4' energy: -32.528
flat angles C4'-P-C4' energy: -30.109
flat angles P-C4'-P energy: -20.763
tors. eta vs tors. theta energy: -49.809
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: 2, replica: 5
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -550.801560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.801560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.186422 (E_RNA)
where:
Base-Base interactions energy: -396.565
where: short stacking energy: -156.057
Base-Backbone interact. energy: 0.039
local terms energy: -154.659561
where:
bonds (distance) C4'-P energy: -25.167
bonds (distance) P-C4' energy: -24.391
flat angles C4'-P-C4' energy: -30.240
flat angles P-C4'-P energy: -25.278
tors. eta vs tors. theta energy: -49.583
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: 459
Temperature: 1.000000
Total energy: -541.210459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.210459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.447576 (E_RNA)
where:
Base-Base interactions energy: -388.110
where: short stacking energy: -148.381
Base-Backbone interact. energy: -0.122
local terms energy: -153.215090
where:
bonds (distance) C4'-P energy: -25.074
bonds (distance) P-C4' energy: -27.102
flat angles C4'-P-C4' energy: -30.031
flat angles P-C4'-P energy: -25.705
tors. eta vs tors. theta energy: -45.304
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: 7
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -535.458168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.458168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.906828 (E_RNA)
where:
Base-Base interactions energy: -375.865
where: short stacking energy: -144.120
Base-Backbone interact. energy: -0.126
local terms energy: -159.933824
where:
bonds (distance) C4'-P energy: -29.961
bonds (distance) P-C4' energy: -27.990
flat angles C4'-P-C4' energy: -31.457
flat angles P-C4'-P energy: -21.695
tors. eta vs tors. theta energy: -48.831
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -527.505523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.505523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.172796 (E_RNA)
where:
Base-Base interactions energy: -376.871
where: short stacking energy: -150.893
Base-Backbone interact. energy: -0.313
local terms energy: -153.224391
where:
bonds (distance) C4'-P energy: -25.262
bonds (distance) P-C4' energy: -28.232
flat angles C4'-P-C4' energy: -30.012
flat angles P-C4'-P energy: -24.304
tors. eta vs tors. theta energy: -45.415
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.236 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -516.016736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.016736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.286810 (E_RNA)
where:
Base-Base interactions energy: -379.462
where: short stacking energy: -144.988
Base-Backbone interact. energy: -0.025
local terms energy: -136.800246
where:
bonds (distance) C4'-P energy: -23.401
bonds (distance) P-C4' energy: -19.685
flat angles C4'-P-C4' energy: -30.558
flat angles P-C4'-P energy: -17.545
tors. eta vs tors. theta energy: -45.611
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -513.922802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.922802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.961557 (E_RNA)
where:
Base-Base interactions energy: -374.677
where: short stacking energy: -146.701
Base-Backbone interact. energy: -0.001
local terms energy: -139.282977
where:
bonds (distance) C4'-P energy: -19.752
bonds (distance) P-C4' energy: -25.421
flat angles C4'-P-C4' energy: -29.353
flat angles P-C4'-P energy: -17.292
tors. eta vs tors. theta energy: -47.464
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -512.676231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.676231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.144250 (E_RNA)
where:
Base-Base interactions energy: -370.256
where: short stacking energy: -141.726
Base-Backbone interact. energy: -0.272
local terms energy: -142.617055
where:
bonds (distance) C4'-P energy: -24.144
bonds (distance) P-C4' energy: -17.520
flat angles C4'-P-C4' energy: -30.419
flat angles P-C4'-P energy: -23.877
tors. eta vs tors. theta energy: -46.657
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: 459
Temperature: 1.300000
Total energy: -486.529821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.529821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.331396 (E_RNA)
where:
Base-Base interactions energy: -346.596
where: short stacking energy: -135.391
Base-Backbone interact. energy: -0.003
local terms energy: -140.732380
where:
bonds (distance) C4'-P energy: -22.790
bonds (distance) P-C4' energy: -24.903
flat angles C4'-P-C4' energy: -31.000
flat angles P-C4'-P energy: -19.840
tors. eta vs tors. theta energy: -42.200
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -416.575145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.575145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.282994 (E_RNA)
where:
Base-Base interactions energy: -290.588
where: short stacking energy: -98.916
Base-Backbone interact. energy: -1.054
local terms energy: -132.026001
where:
bonds (distance) C4'-P energy: -26.015
bonds (distance) P-C4' energy: -32.768
flat angles C4'-P-C4' energy: -22.661
flat angles P-C4'-P energy: -21.931
tors. eta vs tors. theta energy: -28.651
Dist. restrs. and SS energy: 5.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -554.924342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.924342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.230368 (E_RNA)
where:
Base-Base interactions energy: -397.772
where: short stacking energy: -153.313
Base-Backbone interact. energy: -0.026
local terms energy: -157.432018
where:
bonds (distance) C4'-P energy: -29.829
bonds (distance) P-C4' energy: -28.462
flat angles C4'-P-C4' energy: -33.359
flat angles P-C4'-P energy: -17.219
tors. eta vs tors. theta energy: -48.563
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: 8
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -553.318573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.318573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.424409 (E_RNA)
where:
Base-Base interactions energy: -396.295
where: short stacking energy: -152.725
Base-Backbone interact. energy: -0.035
local terms energy: -157.093960
where:
bonds (distance) C4'-P energy: -27.205
bonds (distance) P-C4' energy: -29.989
flat angles C4'-P-C4' energy: -29.659
flat angles P-C4'-P energy: -24.755
tors. eta vs tors. theta energy: -45.485
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -550.931039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.931039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.129248 (E_RNA)
where:
Base-Base interactions energy: -386.977
where: short stacking energy: -149.881
Base-Backbone interact. energy: -0.001
local terms energy: -164.151407
where:
bonds (distance) C4'-P energy: -26.802
bonds (distance) P-C4' energy: -32.786
flat angles C4'-P-C4' energy: -32.301
flat angles P-C4'-P energy: -23.554
tors. eta vs tors. theta energy: -48.708
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -521.106461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.106461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.394134 (E_RNA)
where:
Base-Base interactions energy: -381.306
where: short stacking energy: -157.286
Base-Backbone interact. energy: -0.589
local terms energy: -139.499715
where:
bonds (distance) C4'-P energy: -25.285
bonds (distance) P-C4' energy: -23.244
flat angles C4'-P-C4' energy: -26.049
flat angles P-C4'-P energy: -15.614
tors. eta vs tors. theta energy: -49.308
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: 460
Temperature: 1.100000
Total energy: -540.989134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.989134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.337102 (E_RNA)
where:
Base-Base interactions energy: -383.155
where: short stacking energy: -149.628
Base-Backbone interact. energy: -0.001
local terms energy: -158.180557
where:
bonds (distance) C4'-P energy: -27.737
bonds (distance) P-C4' energy: -23.149
flat angles C4'-P-C4' energy: -35.971
flat angles P-C4'-P energy: -24.554
tors. eta vs tors. theta energy: -46.769
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: 3
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -511.549099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.549099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.007336 (E_RNA)
where:
Base-Base interactions energy: -365.371
where: short stacking energy: -136.556
Base-Backbone interact. energy: -0.012
local terms energy: -146.623537
where:
bonds (distance) C4'-P energy: -22.903
bonds (distance) P-C4' energy: -25.512
flat angles C4'-P-C4' energy: -31.103
flat angles P-C4'-P energy: -22.154
tors. eta vs tors. theta energy: -44.952
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: 10
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -498.045175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.045175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.398526 (E_RNA)
where:
Base-Base interactions energy: -352.390
where: short stacking energy: -123.184
Base-Backbone interact. energy: -0.063
local terms energy: -145.945786
where:
bonds (distance) C4'-P energy: -27.285
bonds (distance) P-C4' energy: -25.662
flat angles C4'-P-C4' energy: -32.635
flat angles P-C4'-P energy: -19.076
tors. eta vs tors. theta energy: -41.288
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: 4
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -481.306898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.306898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.424892 (E_RNA)
where:
Base-Base interactions energy: -350.714
where: short stacking energy: -132.802
Base-Backbone interact. energy: -0.136
local terms energy: -130.574254
where:
bonds (distance) C4'-P energy: -20.720
bonds (distance) P-C4' energy: -25.205
flat angles C4'-P-C4' energy: -25.045
flat angles P-C4'-P energy: -21.820
tors. eta vs tors. theta energy: -37.785
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: 9, replica: 6
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -473.329358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.329358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.577039 (E_RNA)
where:
Base-Base interactions energy: -339.669
where: short stacking energy: -123.160
Base-Backbone interact. energy: 0.480
local terms energy: -134.932507
where:
bonds (distance) C4'-P energy: -21.836
bonds (distance) P-C4' energy: -25.328
flat angles C4'-P-C4' energy: -30.276
flat angles P-C4'-P energy: -14.134
tors. eta vs tors. theta energy: -43.360
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -395.040921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.040921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.654857 (E_RNA)
where:
Base-Base interactions energy: -291.709
where: short stacking energy: -98.114
Base-Backbone interact. energy: -0.047
local terms energy: -104.898640
where:
bonds (distance) C4'-P energy: -19.293
bonds (distance) P-C4' energy: -21.273
flat angles C4'-P-C4' energy: -25.657
flat angles P-C4'-P energy: -12.913
tors. eta vs tors. theta energy: -25.763
Dist. restrs. and SS energy: 1.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -553.159395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.159395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.276951 (E_RNA)
where:
Base-Base interactions energy: -388.978
where: short stacking energy: -149.507
Base-Backbone interact. energy: -0.002
local terms energy: -164.297182
where:
bonds (distance) C4'-P energy: -23.678
bonds (distance) P-C4' energy: -32.328
flat angles C4'-P-C4' energy: -33.522
flat angles P-C4'-P energy: -27.218
tors. eta vs tors. theta energy: -47.552
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: 461
Temperature: 0.950000
Total energy: -541.246185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.246185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.523234 (E_RNA)
where:
Base-Base interactions energy: -390.932
where: short stacking energy: -149.721
Base-Backbone interact. energy: -0.077
local terms energy: -150.513528
where:
bonds (distance) C4'-P energy: -23.339
bonds (distance) P-C4' energy: -33.508
flat angles C4'-P-C4' energy: -29.592
flat angles P-C4'-P energy: -20.101
tors. eta vs tors. theta energy: -43.973
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: 7
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -541.526270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.526270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.707670 (E_RNA)
where:
Base-Base interactions energy: -385.218
where: short stacking energy: -138.496
Base-Backbone interact. energy: -0.052
local terms energy: -156.437739
where:
bonds (distance) C4'-P energy: -26.950
bonds (distance) P-C4' energy: -29.149
flat angles C4'-P-C4' energy: -31.721
flat angles P-C4'-P energy: -25.901
tors. eta vs tors. theta energy: -42.717
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: 9
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -528.408887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.408887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.926608 (E_RNA)
where:
Base-Base interactions energy: -373.741
where: short stacking energy: -145.730
Base-Backbone interact. energy: -0.025
local terms energy: -155.160682
where:
bonds (distance) C4'-P energy: -24.470
bonds (distance) P-C4' energy: -27.513
flat angles C4'-P-C4' energy: -33.579
flat angles P-C4'-P energy: -23.073
tors. eta vs tors. theta energy: -46.525
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: 461
Temperature: 1.100000
Total energy: -533.477924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.477924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.636748 (E_RNA)
where:
Base-Base interactions energy: -385.534
where: short stacking energy: -149.073
Base-Backbone interact. energy: -0.004
local terms energy: -148.098567
where:
bonds (distance) C4'-P energy: -26.795
bonds (distance) P-C4' energy: -25.650
flat angles C4'-P-C4' energy: -29.755
flat angles P-C4'-P energy: -17.021
tors. eta vs tors. theta energy: -48.878
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: 10
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -510.417540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.417540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.688602 (E_RNA)
where:
Base-Base interactions energy: -384.313
where: short stacking energy: -142.265
Base-Backbone interact. energy: -0.003
local terms energy: -126.373049
where:
bonds (distance) C4'-P energy: -22.696
bonds (distance) P-C4' energy: -19.766
flat angles C4'-P-C4' energy: -24.709
flat angles P-C4'-P energy: -17.056
tors. eta vs tors. theta energy: -42.146
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: 7, replica: 3
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -504.600170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.600170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.186892 (E_RNA)
where:
Base-Base interactions energy: -369.222
where: short stacking energy: -137.632
Base-Backbone interact. energy: 0.004
local terms energy: -137.634030
where:
bonds (distance) C4'-P energy: -24.870
bonds (distance) P-C4' energy: -20.931
flat angles C4'-P-C4' energy: -29.217
flat angles P-C4'-P energy: -20.482
tors. eta vs tors. theta energy: -42.133
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -493.075743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.075743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.150364 (E_RNA)
where:
Base-Base interactions energy: -350.202
where: short stacking energy: -130.805
Base-Backbone interact. energy: -0.600
local terms energy: -142.348180
where:
bonds (distance) C4'-P energy: -26.607
bonds (distance) P-C4' energy: -29.109
flat angles C4'-P-C4' energy: -26.015
flat angles P-C4'-P energy: -18.791
tors. eta vs tors. theta energy: -41.827
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -486.652673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.652673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.319862 (E_RNA)
where:
Base-Base interactions energy: -350.894
where: short stacking energy: -134.593
Base-Backbone interact. energy: -0.011
local terms energy: -136.414989
where:
bonds (distance) C4'-P energy: -19.507
bonds (distance) P-C4' energy: -24.421
flat angles C4'-P-C4' energy: -28.529
flat angles P-C4'-P energy: -20.124
tors. eta vs tors. theta energy: -43.834
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: 2
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -411.115562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.115562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.936640 (E_RNA)
where:
Base-Base interactions energy: -303.591
where: short stacking energy: -107.123
Base-Backbone interact. energy: -0.112
local terms energy: -109.233577
where:
bonds (distance) C4'-P energy: -13.028
bonds (distance) P-C4' energy: -28.005
flat angles C4'-P-C4' energy: -21.456
flat angles P-C4'-P energy: -16.383
tors. eta vs tors. theta energy: -30.363
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -553.092537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.092537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.485379 (E_RNA)
where:
Base-Base interactions energy: -393.012
where: short stacking energy: -154.221
Base-Backbone interact. energy: -0.000
local terms energy: -160.472596
where:
bonds (distance) C4'-P energy: -30.968
bonds (distance) P-C4' energy: -27.479
flat angles C4'-P-C4' energy: -32.564
flat angles P-C4'-P energy: -20.202
tors. eta vs tors. theta energy: -49.259
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -544.566603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.566603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.752407 (E_RNA)
where:
Base-Base interactions energy: -390.723
where: short stacking energy: -147.089
Base-Backbone interact. energy: -0.063
local terms energy: -153.966241
where:
bonds (distance) C4'-P energy: -33.210
bonds (distance) P-C4' energy: -27.024
flat angles C4'-P-C4' energy: -25.027
flat angles P-C4'-P energy: -22.569
tors. eta vs tors. theta energy: -46.136
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: 3, replica: 9
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -540.945107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.945107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.171524 (E_RNA)
where:
Base-Base interactions energy: -385.096
where: short stacking energy: -145.943
Base-Backbone interact. energy: -0.157
local terms energy: -155.918643
where:
bonds (distance) C4'-P energy: -26.864
bonds (distance) P-C4' energy: -28.755
flat angles C4'-P-C4' energy: -28.852
flat angles P-C4'-P energy: -25.566
tors. eta vs tors. theta energy: -45.881
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: 7
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -537.044103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.044103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.437129 (E_RNA)
where:
Base-Base interactions energy: -386.583
where: short stacking energy: -151.480
Base-Backbone interact. energy: -0.001
local terms energy: -150.853275
where:
bonds (distance) C4'-P energy: -23.553
bonds (distance) P-C4' energy: -30.524
flat angles C4'-P-C4' energy: -29.637
flat angles P-C4'-P energy: -20.344
tors. eta vs tors. theta energy: -46.795
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: 10
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -510.787718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.787718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.237510 (E_RNA)
where:
Base-Base interactions energy: -373.296
where: short stacking energy: -141.099
Base-Backbone interact. energy: -0.172
local terms energy: -137.768667
where:
bonds (distance) C4'-P energy: -23.266
bonds (distance) P-C4' energy: -24.951
flat angles C4'-P-C4' energy: -30.106
flat angles P-C4'-P energy: -18.906
tors. eta vs tors. theta energy: -40.539
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: 1
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -518.397556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.397556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.806340 (E_RNA)
where:
Base-Base interactions energy: -370.055
where: short stacking energy: -145.267
Base-Backbone interact. energy: -0.158
local terms energy: -148.592855
where:
bonds (distance) C4'-P energy: -24.017
bonds (distance) P-C4' energy: -29.467
flat angles C4'-P-C4' energy: -30.160
flat angles P-C4'-P energy: -16.228
tors. eta vs tors. theta energy: -48.721
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: 4
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -513.791157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.791157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.410989 (E_RNA)
where:
Base-Base interactions energy: -365.282
where: short stacking energy: -141.040
Base-Backbone interact. energy: -0.077
local terms energy: -149.051581
where:
bonds (distance) C4'-P energy: -26.524
bonds (distance) P-C4' energy: -20.158
flat angles C4'-P-C4' energy: -31.932
flat angles P-C4'-P energy: -23.640
tors. eta vs tors. theta energy: -46.798
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: 8, replica: 3
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -497.466206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.466206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.732934 (E_RNA)
where:
Base-Base interactions energy: -357.368
where: short stacking energy: -134.288
Base-Backbone interact. energy: -0.014
local terms energy: -140.351463
where:
bonds (distance) C4'-P energy: -27.010
bonds (distance) P-C4' energy: -23.525
flat angles C4'-P-C4' energy: -31.108
flat angles P-C4'-P energy: -16.503
tors. eta vs tors. theta energy: -42.205
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: 9, replica: 2
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -436.144242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.144242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.605054 (E_RNA)
where:
Base-Base interactions energy: -313.014
where: short stacking energy: -115.175
Base-Backbone interact. energy: -0.332
local terms energy: -126.258971
where:
bonds (distance) C4'-P energy: -19.231
bonds (distance) P-C4' energy: -27.743
flat angles C4'-P-C4' energy: -29.954
flat angles P-C4'-P energy: -15.555
tors. eta vs tors. theta energy: -33.776
Dist. restrs. and SS energy: 3.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -484.966427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.966427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.147210 (E_RNA)
where:
Base-Base interactions energy: -356.491
where: short stacking energy: -133.961
Base-Backbone interact. energy: -0.011
local terms energy: -128.825578
where:
bonds (distance) C4'-P energy: -29.029
bonds (distance) P-C4' energy: -17.044
flat angles C4'-P-C4' energy: -22.408
flat angles P-C4'-P energy: -18.839
tors. eta vs tors. theta energy: -41.505
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -550.208144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.208144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.698648 (E_RNA)
where:
Base-Base interactions energy: -385.072
where: short stacking energy: -148.649
Base-Backbone interact. energy: -0.579
local terms energy: -165.047777
where:
bonds (distance) C4'-P energy: -25.629
bonds (distance) P-C4' energy: -32.149
flat angles C4'-P-C4' energy: -32.920
flat angles P-C4'-P energy: -24.646
tors. eta vs tors. theta energy: -49.704
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -554.659362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.659362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.988265 (E_RNA)
where:
Base-Base interactions energy: -395.733
where: short stacking energy: -154.074
Base-Backbone interact. energy: -0.047
local terms energy: -159.208692
where:
bonds (distance) C4'-P energy: -26.904
bonds (distance) P-C4' energy: -26.915
flat angles C4'-P-C4' energy: -33.913
flat angles P-C4'-P energy: -23.727
tors. eta vs tors. theta energy: -47.750
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: 3, replica: 8
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -535.567221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.567221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.161285 (E_RNA)
where:
Base-Base interactions energy: -385.792
where: short stacking energy: -150.244
Base-Backbone interact. energy: -0.001
local terms energy: -150.368633
where:
bonds (distance) C4'-P energy: -19.710
bonds (distance) P-C4' energy: -25.120
flat angles C4'-P-C4' energy: -34.823
flat angles P-C4'-P energy: -22.462
tors. eta vs tors. theta energy: -48.255
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: 4, replica: 7
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -529.453052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.453052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.828496 (E_RNA)
where:
Base-Base interactions energy: -387.132
where: short stacking energy: -153.316
Base-Backbone interact. energy: -0.100
local terms energy: -142.597403
where:
bonds (distance) C4'-P energy: -20.882
bonds (distance) P-C4' energy: -22.943
flat angles C4'-P-C4' energy: -30.778
flat angles P-C4'-P energy: -20.400
tors. eta vs tors. theta energy: -47.595
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: 10
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -530.011695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.011695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.188943 (E_RNA)
where:
Base-Base interactions energy: -378.443
where: short stacking energy: -144.981
Base-Backbone interact. energy: -0.001
local terms energy: -151.744280
where:
bonds (distance) C4'-P energy: -27.528
bonds (distance) P-C4' energy: -26.487
flat angles C4'-P-C4' energy: -28.461
flat angles P-C4'-P energy: -22.395
tors. eta vs tors. theta energy: -46.873
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: 4
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -525.389740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.389740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.865162 (E_RNA)
where:
Base-Base interactions energy: -366.511
where: short stacking energy: -143.323
Base-Backbone interact. energy: 1.067
local terms energy: -160.421302
where:
bonds (distance) C4'-P energy: -23.038
bonds (distance) P-C4' energy: -32.345
flat angles C4'-P-C4' energy: -31.061
flat angles P-C4'-P energy: -25.491
tors. eta vs tors. theta energy: -48.486
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: 7, replica: 1
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -501.578372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.578372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.964848 (E_RNA)
where:
Base-Base interactions energy: -355.621
where: short stacking energy: -138.764
Base-Backbone interact. energy: -0.486
local terms energy: -145.858018
where:
bonds (distance) C4'-P energy: -24.581
bonds (distance) P-C4' energy: -26.417
flat angles C4'-P-C4' energy: -25.446
flat angles P-C4'-P energy: -19.641
tors. eta vs tors. theta energy: -49.773
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: 8, replica: 3
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -499.750563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.750563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.170687 (E_RNA)
where:
Base-Base interactions energy: -360.829
where: short stacking energy: -133.580
Base-Backbone interact. energy: -0.109
local terms energy: -139.233445
where:
bonds (distance) C4'-P energy: -20.489
bonds (distance) P-C4' energy: -27.578
flat angles C4'-P-C4' energy: -26.709
flat angles P-C4'-P energy: -22.772
tors. eta vs tors. theta energy: -41.686
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: 2
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -442.120986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.120986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.362154 (E_RNA)
where:
Base-Base interactions energy: -321.161
where: short stacking energy: -118.286
Base-Backbone interact. energy: 0.792
local terms energy: -123.993023
where:
bonds (distance) C4'-P energy: -24.289
bonds (distance) P-C4' energy: -20.712
flat angles C4'-P-C4' energy: -29.164
flat angles P-C4'-P energy: -16.529
tors. eta vs tors. theta energy: -33.299
Dist. restrs. and SS energy: 2.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -482.650581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.650581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.201848 (E_RNA)
where:
Base-Base interactions energy: -350.233
where: short stacking energy: -134.481
Base-Backbone interact. energy: -0.003
local terms energy: -132.966061
where:
bonds (distance) C4'-P energy: -16.985
bonds (distance) P-C4' energy: -23.293
flat angles C4'-P-C4' energy: -30.120
flat angles P-C4'-P energy: -19.030
tors. eta vs tors. theta energy: -43.539
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -556.552946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.552946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.990830 (E_RNA)
where:
Base-Base interactions energy: -397.291
where: short stacking energy: -152.726
Base-Backbone interact. energy: -0.295
local terms energy: -159.404781
where:
bonds (distance) C4'-P energy: -27.125
bonds (distance) P-C4' energy: -26.408
flat angles C4'-P-C4' energy: -31.998
flat angles P-C4'-P energy: -24.893
tors. eta vs tors. theta energy: -48.980
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: 5
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -556.118419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.118419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.467804 (E_RNA)
where:
Base-Base interactions energy: -395.969
where: short stacking energy: -155.459
Base-Backbone interact. energy: -0.193
local terms energy: -161.442717
where:
bonds (distance) C4'-P energy: -27.794
bonds (distance) P-C4' energy: -30.857
flat angles C4'-P-C4' energy: -33.066
flat angles P-C4'-P energy: -19.989
tors. eta vs tors. theta energy: -49.737
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -536.957766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.957766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.203573 (E_RNA)
where:
Base-Base interactions energy: -373.630
where: short stacking energy: -142.384
Base-Backbone interact. energy: -0.313
local terms energy: -163.260274
where:
bonds (distance) C4'-P energy: -27.317
bonds (distance) P-C4' energy: -29.815
flat angles C4'-P-C4' energy: -36.149
flat angles P-C4'-P energy: -21.431
tors. eta vs tors. theta energy: -48.548
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: 8
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -528.528275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.528275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.705754 (E_RNA)
where:
Base-Base interactions energy: -371.017
where: short stacking energy: -139.560
Base-Backbone interact. energy: -0.003
local terms energy: -157.685508
where:
bonds (distance) C4'-P energy: -28.302
bonds (distance) P-C4' energy: -28.001
flat angles C4'-P-C4' energy: -28.429
flat angles P-C4'-P energy: -27.798
tors. eta vs tors. theta energy: -45.155
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: 10
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -522.882381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.882381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.146963 (E_RNA)
where:
Base-Base interactions energy: -370.398
where: short stacking energy: -140.906
Base-Backbone interact. energy: -0.000
local terms energy: -153.080860
where:
bonds (distance) C4'-P energy: -25.125
bonds (distance) P-C4' energy: -21.298
flat angles C4'-P-C4' energy: -34.178
flat angles P-C4'-P energy: -29.434
tors. eta vs tors. theta energy: -43.046
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -516.849393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.849393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.946936 (E_RNA)
where:
Base-Base interactions energy: -376.328
where: short stacking energy: -140.030
Base-Backbone interact. energy: -0.024
local terms energy: -140.594470
where:
bonds (distance) C4'-P energy: -28.179
bonds (distance) P-C4' energy: -17.709
flat angles C4'-P-C4' energy: -29.779
flat angles P-C4'-P energy: -20.047
tors. eta vs tors. theta energy: -44.880
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: 3
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -504.406078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.406078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.675680 (E_RNA)
where:
Base-Base interactions energy: -360.005
where: short stacking energy: -132.222
Base-Backbone interact. energy: -0.002
local terms energy: -145.503939
where:
bonds (distance) C4'-P energy: -21.808
bonds (distance) P-C4' energy: -28.799
flat angles C4'-P-C4' energy: -30.728
flat angles P-C4'-P energy: -21.100
tors. eta vs tors. theta energy: -43.068
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -505.232223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.232223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.729082 (E_RNA)
where:
Base-Base interactions energy: -357.199
where: short stacking energy: -137.555
Base-Backbone interact. energy: -1.015
local terms energy: -147.515257
where:
bonds (distance) C4'-P energy: -21.169
bonds (distance) P-C4' energy: -29.291
flat angles C4'-P-C4' energy: -28.070
flat angles P-C4'-P energy: -23.272
tors. eta vs tors. theta energy: -45.713
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -480.692568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.692568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.379288 (E_RNA)
where:
Base-Base interactions energy: -357.694
where: short stacking energy: -133.922
Base-Backbone interact. energy: -0.059
local terms energy: -123.625536
where:
bonds (distance) C4'-P energy: -25.060
bonds (distance) P-C4' energy: -20.734
flat angles C4'-P-C4' energy: -16.031
flat angles P-C4'-P energy: -16.327
tors. eta vs tors. theta energy: -45.474
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: 10, replica: 2
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -431.652484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.652484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.222526 (E_RNA)
where:
Base-Base interactions energy: -310.784
where: short stacking energy: -114.898
Base-Backbone interact. energy: 2.624
local terms energy: -125.062936
where:
bonds (distance) C4'-P energy: -30.442
bonds (distance) P-C4' energy: -17.084
flat angles C4'-P-C4' energy: -26.278
flat angles P-C4'-P energy: -21.153
tors. eta vs tors. theta energy: -30.106
Dist. restrs. and SS energy: 1.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -562.134356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.134356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.254433 (E_RNA)
where:
Base-Base interactions energy: -396.267
where: short stacking energy: -153.371
Base-Backbone interact. energy: -0.006
local terms energy: -165.981018
where:
bonds (distance) C4'-P energy: -28.325
bonds (distance) P-C4' energy: -31.299
flat angles C4'-P-C4' energy: -33.520
flat angles P-C4'-P energy: -23.178
tors. eta vs tors. theta energy: -49.659
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: 2, replica: 7
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -554.451719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.451719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.711734 (E_RNA)
where:
Base-Base interactions energy: -394.981
where: short stacking energy: -153.310
Base-Backbone interact. energy: -0.220
local terms energy: -159.511511
where:
bonds (distance) C4'-P energy: -23.486
bonds (distance) P-C4' energy: -33.830
flat angles C4'-P-C4' energy: -32.376
flat angles P-C4'-P energy: -22.753
tors. eta vs tors. theta energy: -47.067
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: 3, replica: 5
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -545.375580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.375580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.536405 (E_RNA)
where:
Base-Base interactions energy: -384.067
where: short stacking energy: -151.644
Base-Backbone interact. energy: 0.223
local terms energy: -161.692601
where:
bonds (distance) C4'-P energy: -21.279
bonds (distance) P-C4' energy: -28.276
flat angles C4'-P-C4' energy: -36.016
flat angles P-C4'-P energy: -27.005
tors. eta vs tors. theta energy: -49.117
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -529.402499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.402499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.526728 (E_RNA)
where:
Base-Base interactions energy: -378.048
where: short stacking energy: -145.703
Base-Backbone interact. energy: -0.002
local terms energy: -151.477034
where:
bonds (distance) C4'-P energy: -25.605
bonds (distance) P-C4' energy: -26.154
flat angles C4'-P-C4' energy: -29.369
flat angles P-C4'-P energy: -24.641
tors. eta vs tors. theta energy: -45.708
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: 5, replica: 8
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -526.742464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.742464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.914581 (E_RNA)
where:
Base-Base interactions energy: -376.515
where: short stacking energy: -141.207
Base-Backbone interact. energy: -0.005
local terms energy: -150.394850
where:
bonds (distance) C4'-P energy: -24.376
bonds (distance) P-C4' energy: -26.846
flat angles C4'-P-C4' energy: -31.591
flat angles P-C4'-P energy: -24.221
tors. eta vs tors. theta energy: -43.362
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: 6, replica: 3
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -498.290705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.290705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.713838 (E_RNA)
where:
Base-Base interactions energy: -361.671
where: short stacking energy: -137.418
Base-Backbone interact. energy: -0.189
local terms energy: -139.642243
where:
bonds (distance) C4'-P energy: -28.276
bonds (distance) P-C4' energy: -24.514
flat angles C4'-P-C4' energy: -29.168
flat angles P-C4'-P energy: -16.043
tors. eta vs tors. theta energy: -41.641
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.788 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -513.146896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.146896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.394456 (E_RNA)
where:
Base-Base interactions energy: -367.114
where: short stacking energy: -141.751
Base-Backbone interact. energy: -0.005
local terms energy: -146.275119
where:
bonds (distance) C4'-P energy: -22.344
bonds (distance) P-C4' energy: -24.368
flat angles C4'-P-C4' energy: -28.486
flat angles P-C4'-P energy: -24.240
tors. eta vs tors. theta energy: -46.837
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: 8, replica: 6
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -480.967232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.967232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.335801 (E_RNA)
where:
Base-Base interactions energy: -351.911
where: short stacking energy: -136.769
Base-Backbone interact. energy: -0.002
local terms energy: -130.000784
where:
bonds (distance) C4'-P energy: -23.299
bonds (distance) P-C4' energy: -19.746
flat angles C4'-P-C4' energy: -24.282
flat angles P-C4'-P energy: -22.426
tors. eta vs tors. theta energy: -40.248
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -487.853415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.853415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.965753 (E_RNA)
where:
Base-Base interactions energy: -347.549
where: short stacking energy: -129.173
Base-Backbone interact. energy: -0.012
local terms energy: -140.404915
where:
bonds (distance) C4'-P energy: -25.179
bonds (distance) P-C4' energy: -22.964
flat angles C4'-P-C4' energy: -28.891
flat angles P-C4'-P energy: -21.807
tors. eta vs tors. theta energy: -41.564
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: 10, replica: 2
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -428.945269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.945269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.365475 (E_RNA)
where:
Base-Base interactions energy: -325.934
where: short stacking energy: -114.072
Base-Backbone interact. energy: 1.021
local terms energy: -106.452248
where:
bonds (distance) C4'-P energy: -11.561
bonds (distance) P-C4' energy: -19.204
flat angles C4'-P-C4' energy: -25.575
flat angles P-C4'-P energy: -20.947
tors. eta vs tors. theta energy: -29.166
Dist. restrs. and SS energy: 2.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -557.292732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.292732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.479076 (E_RNA)
where:
Base-Base interactions energy: -399.238
where: short stacking energy: -155.664
Base-Backbone interact. energy: -0.000
local terms energy: -158.240920
where:
bonds (distance) C4'-P energy: -24.328
bonds (distance) P-C4' energy: -29.885
flat angles C4'-P-C4' energy: -35.238
flat angles P-C4'-P energy: -18.990
tors. eta vs tors. theta energy: -49.800
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: 9
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -553.254851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.254851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.528139 (E_RNA)
where:
Base-Base interactions energy: -392.943
where: short stacking energy: -152.580
Base-Backbone interact. energy: -0.157
local terms energy: -160.428006
where:
bonds (distance) C4'-P energy: -32.825
bonds (distance) P-C4' energy: -22.058
flat angles C4'-P-C4' energy: -29.871
flat angles P-C4'-P energy: -25.157
tors. eta vs tors. theta energy: -50.517
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: 10
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -548.199454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.199454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.265535 (E_RNA)
where:
Base-Base interactions energy: -385.979
where: short stacking energy: -149.253
Base-Backbone interact. energy: -0.000
local terms energy: -162.285918
where:
bonds (distance) C4'-P energy: -29.683
bonds (distance) P-C4' energy: -28.536
flat angles C4'-P-C4' energy: -31.564
flat angles P-C4'-P energy: -24.081
tors. eta vs tors. theta energy: -48.421
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -536.232560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.232560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.644623 (E_RNA)
where:
Base-Base interactions energy: -373.179
where: short stacking energy: -148.567
Base-Backbone interact. energy: -0.010
local terms energy: -165.126268
where:
bonds (distance) C4'-P energy: -28.015
bonds (distance) P-C4' energy: -32.619
flat angles C4'-P-C4' energy: -32.749
flat angles P-C4'-P energy: -23.918
tors. eta vs tors. theta energy: -47.825
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -517.382329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.382329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.632686 (E_RNA)
where:
Base-Base interactions energy: -368.668
where: short stacking energy: -138.436
Base-Backbone interact. energy: -0.002
local terms energy: -148.963184
where:
bonds (distance) C4'-P energy: -22.120
bonds (distance) P-C4' energy: -27.325
flat angles C4'-P-C4' energy: -29.467
flat angles P-C4'-P energy: -22.560
tors. eta vs tors. theta energy: -47.491
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: 3
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -501.509947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.509947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.735286 (E_RNA)
where:
Base-Base interactions energy: -373.960
where: short stacking energy: -142.169
Base-Backbone interact. energy: -0.001
local terms energy: -128.682819
where:
bonds (distance) C4'-P energy: -19.731
bonds (distance) P-C4' energy: -19.396
flat angles C4'-P-C4' energy: -27.333
flat angles P-C4'-P energy: -20.015
tors. eta vs tors. theta energy: -42.208
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -495.339692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.339692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.458007 (E_RNA)
where:
Base-Base interactions energy: -356.635
where: short stacking energy: -136.242
Base-Backbone interact. energy: -0.283
local terms energy: -138.539538
where:
bonds (distance) C4'-P energy: -15.221
bonds (distance) P-C4' energy: -26.294
flat angles C4'-P-C4' energy: -28.542
flat angles P-C4'-P energy: -24.029
tors. eta vs tors. theta energy: -44.454
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: 8, replica: 6
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -490.722104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.722104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.246410 (E_RNA)
where:
Base-Base interactions energy: -361.816
where: short stacking energy: -139.319
Base-Backbone interact. energy: -0.006
local terms energy: -129.423849
where:
bonds (distance) C4'-P energy: -17.288
bonds (distance) P-C4' energy: -18.615
flat angles C4'-P-C4' energy: -30.367
flat angles P-C4'-P energy: -19.845
tors. eta vs tors. theta energy: -43.309
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: 9, replica: 1
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -496.032610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.032610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.328255 (E_RNA)
where:
Base-Base interactions energy: -365.943
where: short stacking energy: -137.685
Base-Backbone interact. energy: -0.652
local terms energy: -129.733450
where:
bonds (distance) C4'-P energy: -21.933
bonds (distance) P-C4' energy: -19.138
flat angles C4'-P-C4' energy: -27.248
flat angles P-C4'-P energy: -19.554
tors. eta vs tors. theta energy: -41.862
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: 10, replica: 2
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -418.014033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.014033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.302640 (E_RNA)
where:
Base-Base interactions energy: -298.103
where: short stacking energy: -113.675
Base-Backbone interact. energy: 4.830
local terms energy: -128.030089
where:
bonds (distance) C4'-P energy: -23.288
bonds (distance) P-C4' energy: -24.039
flat angles C4'-P-C4' energy: -28.997
flat angles P-C4'-P energy: -19.861
tors. eta vs tors. theta energy: -31.845
Dist. restrs. and SS energy: 3.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -556.076778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.076778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.557343 (E_RNA)
where:
Base-Base interactions energy: -394.327
where: short stacking energy: -156.678
Base-Backbone interact. energy: -0.000
local terms energy: -162.229517
where:
bonds (distance) C4'-P energy: -28.793
bonds (distance) P-C4' energy: -27.565
flat angles C4'-P-C4' energy: -35.707
flat angles P-C4'-P energy: -23.015
tors. eta vs tors. theta energy: -47.149
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: 9
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -547.543495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.543495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.642759 (E_RNA)
where:
Base-Base interactions energy: -398.370
where: short stacking energy: -150.125
Base-Backbone interact. energy: -0.609
local terms energy: -148.663750
where:
bonds (distance) C4'-P energy: -24.856
bonds (distance) P-C4' energy: -23.183
flat angles C4'-P-C4' energy: -30.916
flat angles P-C4'-P energy: -20.479
tors. eta vs tors. theta energy: -49.230
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: 3, replica: 10
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -546.285857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.285857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.593134 (E_RNA)
where:
Base-Base interactions energy: -390.532
where: short stacking energy: -149.038
Base-Backbone interact. energy: -0.002
local terms energy: -156.059482
where:
bonds (distance) C4'-P energy: -25.990
bonds (distance) P-C4' energy: -28.641
flat angles C4'-P-C4' energy: -32.193
flat angles P-C4'-P energy: -20.619
tors. eta vs tors. theta energy: -48.616
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: 4, replica: 5
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -541.404696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.404696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.589321 (E_RNA)
where:
Base-Base interactions energy: -386.865
where: short stacking energy: -150.976
Base-Backbone interact. energy: -0.001
local terms energy: -155.326672
where:
bonds (distance) C4'-P energy: -23.957
bonds (distance) P-C4' energy: -27.976
flat angles C4'-P-C4' energy: -30.434
flat angles P-C4'-P energy: -23.702
tors. eta vs tors. theta energy: -49.257
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -520.515211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.515211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.688700 (E_RNA)
where:
Base-Base interactions energy: -376.380
where: short stacking energy: -142.885
Base-Backbone interact. energy: -0.029
local terms energy: -144.279020
where:
bonds (distance) C4'-P energy: -21.777
bonds (distance) P-C4' energy: -24.805
flat angles C4'-P-C4' energy: -28.616
flat angles P-C4'-P energy: -23.369
tors. eta vs tors. theta energy: -45.712
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: 6, replica: 4
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -499.849913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.849913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.107691 (E_RNA)
where:
Base-Base interactions energy: -365.037
where: short stacking energy: -136.046
Base-Backbone interact. energy: -0.044
local terms energy: -135.026925
where:
bonds (distance) C4'-P energy: -16.384
bonds (distance) P-C4' energy: -29.198
flat angles C4'-P-C4' energy: -27.256
flat angles P-C4'-P energy: -20.445
tors. eta vs tors. theta energy: -41.743
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: 7, replica: 3
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -511.802580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.802580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.217289 (E_RNA)
where:
Base-Base interactions energy: -367.345
where: short stacking energy: -141.974
Base-Backbone interact. energy: -0.005
local terms energy: -146.954607
where:
bonds (distance) C4'-P energy: -26.847
bonds (distance) P-C4' energy: -19.907
flat angles C4'-P-C4' energy: -30.658
flat angles P-C4'-P energy: -23.167
tors. eta vs tors. theta energy: -46.376
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.087 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -507.925853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.925853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.170031 (E_RNA)
where:
Base-Base interactions energy: -362.300
where: short stacking energy: -136.443
Base-Backbone interact. energy: -0.197
local terms energy: -145.986950
where:
bonds (distance) C4'-P energy: -23.110
bonds (distance) P-C4' energy: -29.094
flat angles C4'-P-C4' energy: -30.371
flat angles P-C4'-P energy: -20.521
tors. eta vs tors. theta energy: -42.892
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -496.110279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.110279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.427972 (E_RNA)
where:
Base-Base interactions energy: -366.802
where: short stacking energy: -137.652
Base-Backbone interact. energy: -0.005
local terms energy: -132.012740
where:
bonds (distance) C4'-P energy: -16.624
bonds (distance) P-C4' energy: -24.502
flat angles C4'-P-C4' energy: -28.971
flat angles P-C4'-P energy: -16.336
tors. eta vs tors. theta energy: -45.580
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.392 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -411.764619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.764619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.614493 (E_RNA)
where:
Base-Base interactions energy: -308.919
where: short stacking energy: -109.167
Base-Backbone interact. energy: 3.958
local terms energy: -108.653858
where:
bonds (distance) C4'-P energy: -8.789
bonds (distance) P-C4' energy: -27.533
flat angles C4'-P-C4' energy: -25.729
flat angles P-C4'-P energy: -15.007
tors. eta vs tors. theta energy: -31.596
Dist. restrs. and SS energy: 1.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -561.326977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.326977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.617819 (E_RNA)
where:
Base-Base interactions energy: -396.841
where: short stacking energy: -151.098
Base-Backbone interact. energy: 0.484
local terms energy: -165.260701
where:
bonds (distance) C4'-P energy: -25.935
bonds (distance) P-C4' energy: -30.953
flat angles C4'-P-C4' energy: -33.198
flat angles P-C4'-P energy: -26.473
tors. eta vs tors. theta energy: -48.702
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: 7
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -557.693736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.693736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.836609 (E_RNA)
where:
Base-Base interactions energy: -389.619
where: short stacking energy: -147.254
Base-Backbone interact. energy: -0.094
local terms energy: -168.124026
where:
bonds (distance) C4'-P energy: -33.545
bonds (distance) P-C4' energy: -28.729
flat angles C4'-P-C4' energy: -30.880
flat angles P-C4'-P energy: -24.445
tors. eta vs tors. theta energy: -50.526
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: 468
Temperature: 1.000000
Total energy: -547.804615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.804615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.825529 (E_RNA)
where:
Base-Base interactions energy: -392.917
where: short stacking energy: -151.765
Base-Backbone interact. energy: -0.001
local terms energy: -155.101925
where:
bonds (distance) C4'-P energy: -25.912
bonds (distance) P-C4' energy: -24.475
flat angles C4'-P-C4' energy: -30.820
flat angles P-C4'-P energy: -23.286
tors. eta vs tors. theta energy: -50.608
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -524.906576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.906576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.073203 (E_RNA)
where:
Base-Base interactions energy: -376.252
where: short stacking energy: -141.447
Base-Backbone interact. energy: -0.006
local terms energy: -148.815411
where:
bonds (distance) C4'-P energy: -25.406
bonds (distance) P-C4' energy: -26.904
flat angles C4'-P-C4' energy: -28.252
flat angles P-C4'-P energy: -22.876
tors. eta vs tors. theta energy: -45.377
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: 5, replica: 4
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -521.790708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.790708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.443830 (E_RNA)
where:
Base-Base interactions energy: -370.251
where: short stacking energy: -141.878
Base-Backbone interact. energy: -0.001
local terms energy: -152.191687
where:
bonds (distance) C4'-P energy: -21.404
bonds (distance) P-C4' energy: -27.825
flat angles C4'-P-C4' energy: -34.705
flat angles P-C4'-P energy: -23.393
tors. eta vs tors. theta energy: -44.865
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: 6, replica: 8
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -522.552795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.552795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.023588 (E_RNA)
where:
Base-Base interactions energy: -354.334
where: short stacking energy: -135.971
Base-Backbone interact. energy: -0.028
local terms energy: -168.661117
where:
bonds (distance) C4'-P energy: -31.493
bonds (distance) P-C4' energy: -34.952
flat angles C4'-P-C4' energy: -29.816
flat angles P-C4'-P energy: -23.864
tors. eta vs tors. theta energy: -48.536
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: 7, replica: 3
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -513.070607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.070607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.327695 (E_RNA)
where:
Base-Base interactions energy: -375.133
where: short stacking energy: -148.048
Base-Backbone interact. energy: -0.004
local terms energy: -138.190745
where:
bonds (distance) C4'-P energy: -19.405
bonds (distance) P-C4' energy: -17.282
flat angles C4'-P-C4' energy: -28.488
flat angles P-C4'-P energy: -23.462
tors. eta vs tors. theta energy: -49.554
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: 1
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -503.743535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.743535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.596281 (E_RNA)
where:
Base-Base interactions energy: -363.283
where: short stacking energy: -141.619
Base-Backbone interact. energy: -0.311
local terms energy: -141.002028
where:
bonds (distance) C4'-P energy: -28.058
bonds (distance) P-C4' energy: -22.601
flat angles C4'-P-C4' energy: -30.845
flat angles P-C4'-P energy: -17.865
tors. eta vs tors. theta energy: -41.634
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: 9, replica: 6
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -475.364527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.364527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.869411 (E_RNA)
where:
Base-Base interactions energy: -342.217
where: short stacking energy: -122.104
Base-Backbone interact. energy: -0.195
local terms energy: -133.458109
where:
bonds (distance) C4'-P energy: -25.958
bonds (distance) P-C4' energy: -26.549
flat angles C4'-P-C4' energy: -29.362
flat angles P-C4'-P energy: -10.892
tors. eta vs tors. theta energy: -40.698
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: 2
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -418.372619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.372619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.422699 (E_RNA)
where:
Base-Base interactions energy: -307.562
where: short stacking energy: -109.993
Base-Backbone interact. energy: 3.474
local terms energy: -115.334409
where:
bonds (distance) C4'-P energy: -15.330
bonds (distance) P-C4' energy: -21.522
flat angles C4'-P-C4' energy: -31.147
flat angles P-C4'-P energy: -19.548
tors. eta vs tors. theta energy: -27.788
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: 9
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -565.423069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.423069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.556474 (E_RNA)
where:
Base-Base interactions energy: -402.883
where: short stacking energy: -157.843
Base-Backbone interact. energy: -0.049
local terms energy: -162.623823
where:
bonds (distance) C4'-P energy: -26.235
bonds (distance) P-C4' energy: -29.243
flat angles C4'-P-C4' energy: -31.676
flat angles P-C4'-P energy: -25.378
tors. eta vs tors. theta energy: -50.091
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: 5
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -539.569294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.569294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.693429 (E_RNA)
where:
Base-Base interactions energy: -382.629
where: short stacking energy: -146.251
Base-Backbone interact. energy: 0.231
local terms energy: -157.295439
where:
bonds (distance) C4'-P energy: -27.168
bonds (distance) P-C4' energy: -30.288
flat angles C4'-P-C4' energy: -29.323
flat angles P-C4'-P energy: -22.316
tors. eta vs tors. theta energy: -48.200
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -538.218739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.218739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.350146 (E_RNA)
where:
Base-Base interactions energy: -384.213
where: short stacking energy: -149.034
Base-Backbone interact. energy: 0.951
local terms energy: -155.088396
where:
bonds (distance) C4'-P energy: -24.416
bonds (distance) P-C4' energy: -33.085
flat angles C4'-P-C4' energy: -32.366
flat angles P-C4'-P energy: -19.489
tors. eta vs tors. theta energy: -45.734
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: 4, replica: 10
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -525.808418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.808418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.140046 (E_RNA)
where:
Base-Base interactions energy: -387.223
where: short stacking energy: -150.558
Base-Backbone interact. energy: -0.001
local terms energy: -138.916235
where:
bonds (distance) C4'-P energy: -18.201
bonds (distance) P-C4' energy: -23.285
flat angles C4'-P-C4' energy: -30.313
flat angles P-C4'-P energy: -20.610
tors. eta vs tors. theta energy: -46.508
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -520.047912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.047912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.448538 (E_RNA)
where:
Base-Base interactions energy: -379.729
where: short stacking energy: -142.178
Base-Backbone interact. energy: -0.229
local terms energy: -140.490312
where:
bonds (distance) C4'-P energy: -21.150
bonds (distance) P-C4' energy: -19.889
flat angles C4'-P-C4' energy: -33.238
flat angles P-C4'-P energy: -22.660
tors. eta vs tors. theta energy: -43.552
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: 6, replica: 3
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -516.253680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.253680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.722260 (E_RNA)
where:
Base-Base interactions energy: -370.980
where: short stacking energy: -141.328
Base-Backbone interact. energy: -0.040
local terms energy: -147.314466
where:
bonds (distance) C4'-P energy: -27.206
bonds (distance) P-C4' energy: -26.655
flat angles C4'-P-C4' energy: -28.410
flat angles P-C4'-P energy: -21.857
tors. eta vs tors. theta energy: -43.187
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -502.837151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.837151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.145757 (E_RNA)
where:
Base-Base interactions energy: -363.400
where: short stacking energy: -134.613
Base-Backbone interact. energy: -0.095
local terms energy: -139.650135
where:
bonds (distance) C4'-P energy: -23.656
bonds (distance) P-C4' energy: -23.628
flat angles C4'-P-C4' energy: -27.619
flat angles P-C4'-P energy: -17.371
tors. eta vs tors. theta energy: -47.376
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: 1
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -495.987159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.987159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.452014 (E_RNA)
where:
Base-Base interactions energy: -356.125
where: short stacking energy: -134.422
Base-Backbone interact. energy: -0.027
local terms energy: -140.299254
where:
bonds (distance) C4'-P energy: -24.269
bonds (distance) P-C4' energy: -27.018
flat angles C4'-P-C4' energy: -23.468
flat angles P-C4'-P energy: -22.579
tors. eta vs tors. theta energy: -42.966
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: 6
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -462.822328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.822328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.220313 (E_RNA)
where:
Base-Base interactions energy: -349.813
where: short stacking energy: -131.287
Base-Backbone interact. energy: 1.593
local terms energy: -114.999567
where:
bonds (distance) C4'-P energy: -19.087
bonds (distance) P-C4' energy: -14.839
flat angles C4'-P-C4' energy: -29.395
flat angles P-C4'-P energy: -15.840
tors. eta vs tors. theta energy: -35.838
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: 10, replica: 2
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -432.389233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.389233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.790698 (E_RNA)
where:
Base-Base interactions energy: -315.903
where: short stacking energy: -120.761
Base-Backbone interact. energy: 0.433
local terms energy: -119.320537
where:
bonds (distance) C4'-P energy: -20.323
bonds (distance) P-C4' energy: -18.323
flat angles C4'-P-C4' energy: -25.027
flat angles P-C4'-P energy: -18.468
tors. eta vs tors. theta energy: -37.180
Dist. restrs. and SS energy: 2.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -552.314540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.314540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.329787 (E_RNA)
where:
Base-Base interactions energy: -391.118
where: short stacking energy: -151.198
Base-Backbone interact. energy: -0.002
local terms energy: -161.263714
where:
bonds (distance) C4'-P energy: -22.136
bonds (distance) P-C4' energy: -30.126
flat angles C4'-P-C4' energy: -32.420
flat angles P-C4'-P energy: -27.058
tors. eta vs tors. theta energy: -49.523
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -553.032968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.032968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.199657 (E_RNA)
where:
Base-Base interactions energy: -396.114
where: short stacking energy: -155.102
Base-Backbone interact. energy: -0.001
local terms energy: -157.099772
where:
bonds (distance) C4'-P energy: -25.743
bonds (distance) P-C4' energy: -23.718
flat angles C4'-P-C4' energy: -30.086
flat angles P-C4'-P energy: -27.893
tors. eta vs tors. theta energy: -49.660
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -530.984741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.984741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.248000 (E_RNA)
where:
Base-Base interactions energy: -383.919
where: short stacking energy: -150.589
Base-Backbone interact. energy: -0.007
local terms energy: -147.322899
where:
bonds (distance) C4'-P energy: -27.400
bonds (distance) P-C4' energy: -22.698
flat angles C4'-P-C4' energy: -30.320
flat angles P-C4'-P energy: -22.964
tors. eta vs tors. theta energy: -43.941
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: 4, replica: 7
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -531.037824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.037824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.455645 (E_RNA)
where:
Base-Base interactions energy: -373.522
where: short stacking energy: -146.139
Base-Backbone interact. energy: -0.278
local terms energy: -157.655684
where:
bonds (distance) C4'-P energy: -21.312
bonds (distance) P-C4' energy: -32.130
flat angles C4'-P-C4' energy: -34.854
flat angles P-C4'-P energy: -23.715
tors. eta vs tors. theta energy: -45.645
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -539.029261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.029261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.496810 (E_RNA)
where:
Base-Base interactions energy: -378.870
where: short stacking energy: -149.337
Base-Backbone interact. energy: -0.165
local terms energy: -160.461463
where:
bonds (distance) C4'-P energy: -26.395
bonds (distance) P-C4' energy: -30.494
flat angles C4'-P-C4' energy: -33.276
flat angles P-C4'-P energy: -23.065
tors. eta vs tors. theta energy: -47.230
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -515.694013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.694013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.198990 (E_RNA)
where:
Base-Base interactions energy: -369.904
where: short stacking energy: -139.127
Base-Backbone interact. energy: -0.004
local terms energy: -146.291512
where:
bonds (distance) C4'-P energy: -26.062
bonds (distance) P-C4' energy: -24.460
flat angles C4'-P-C4' energy: -30.182
flat angles P-C4'-P energy: -21.279
tors. eta vs tors. theta energy: -44.308
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: 470
Temperature: 1.200000
Total energy: -505.483865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.483865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.855536 (E_RNA)
where:
Base-Base interactions energy: -367.913
where: short stacking energy: -137.766
Base-Backbone interact. energy: 0.781
local terms energy: -138.723021
where:
bonds (distance) C4'-P energy: -24.671
bonds (distance) P-C4' energy: -17.241
flat angles C4'-P-C4' energy: -29.957
flat angles P-C4'-P energy: -18.711
tors. eta vs tors. theta energy: -48.143
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: 8, replica: 8
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -506.244428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.244428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.717393 (E_RNA)
where:
Base-Base interactions energy: -366.520
where: short stacking energy: -142.934
Base-Backbone interact. energy: -0.001
local terms energy: -140.196615
where:
bonds (distance) C4'-P energy: -26.193
bonds (distance) P-C4' energy: -18.932
flat angles C4'-P-C4' energy: -31.070
flat angles P-C4'-P energy: -17.787
tors. eta vs tors. theta energy: -46.215
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: 2
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -438.242732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.242732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.580955 (E_RNA)
where:
Base-Base interactions energy: -321.059
where: short stacking energy: -116.749
Base-Backbone interact. energy: -0.416
local terms energy: -120.105164
where:
bonds (distance) C4'-P energy: -24.829
bonds (distance) P-C4' energy: -24.347
flat angles C4'-P-C4' energy: -29.795
flat angles P-C4'-P energy: -11.313
tors. eta vs tors. theta energy: -29.821
Dist. restrs. and SS energy: 3.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -465.892062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.892062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.350778 (E_RNA)
where:
Base-Base interactions energy: -334.033
where: short stacking energy: -123.229
Base-Backbone interact. energy: 1.637
local terms energy: -133.954964
where:
bonds (distance) C4'-P energy: -22.463
bonds (distance) P-C4' energy: -19.942
flat angles C4'-P-C4' energy: -26.155
flat angles P-C4'-P energy: -20.033
tors. eta vs tors. theta energy: -45.363
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: 1, replica: 5
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -545.617340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.617340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.827543 (E_RNA)
where:
Base-Base interactions energy: -381.741
where: short stacking energy: -147.316
Base-Backbone interact. energy: -0.007
local terms energy: -164.209169
where:
bonds (distance) C4'-P energy: -29.006
bonds (distance) P-C4' energy: -29.656
flat angles C4'-P-C4' energy: -34.196
flat angles P-C4'-P energy: -19.876
tors. eta vs tors. theta energy: -51.475
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -545.834181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.834181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.079929 (E_RNA)
where:
Base-Base interactions energy: -387.512
where: short stacking energy: -150.521
Base-Backbone interact. energy: -0.043
local terms energy: -158.525123
where:
bonds (distance) C4'-P energy: -31.261
bonds (distance) P-C4' energy: -30.007
flat angles C4'-P-C4' energy: -27.123
flat angles P-C4'-P energy: -20.283
tors. eta vs tors. theta energy: -49.851
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: 9
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -538.179277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.179277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.340540 (E_RNA)
where:
Base-Base interactions energy: -390.607
where: short stacking energy: -152.743
Base-Backbone interact. energy: -0.003
local terms energy: -147.731246
where:
bonds (distance) C4'-P energy: -27.456
bonds (distance) P-C4' energy: -27.346
flat angles C4'-P-C4' energy: -26.105
flat angles P-C4'-P energy: -16.669
tors. eta vs tors. theta energy: -50.155
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -535.035326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.035326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.119376 (E_RNA)
where:
Base-Base interactions energy: -383.177
where: short stacking energy: -149.318
Base-Backbone interact. energy: -0.001
local terms energy: -151.941287
where:
bonds (distance) C4'-P energy: -27.103
bonds (distance) P-C4' energy: -26.161
flat angles C4'-P-C4' energy: -32.770
flat angles P-C4'-P energy: -20.193
tors. eta vs tors. theta energy: -45.714
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -529.314727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.314727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.663981 (E_RNA)
where:
Base-Base interactions energy: -380.936
where: short stacking energy: -147.033
Base-Backbone interact. energy: -0.000
local terms energy: -148.727384
where:
bonds (distance) C4'-P energy: -21.828
bonds (distance) P-C4' energy: -27.271
flat angles C4'-P-C4' energy: -31.586
flat angles P-C4'-P energy: -22.007
tors. eta vs tors. theta energy: -46.035
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: 4
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -522.787117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.787117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.984610 (E_RNA)
where:
Base-Base interactions energy: -377.320
where: short stacking energy: -145.679
Base-Backbone interact. energy: -0.001
local terms energy: -145.663741
where:
bonds (distance) C4'-P energy: -24.281
bonds (distance) P-C4' energy: -30.239
flat angles C4'-P-C4' energy: -24.027
flat angles P-C4'-P energy: -22.275
tors. eta vs tors. theta energy: -44.841
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: 7, replica: 1
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -498.135586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.135586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.387525 (E_RNA)
where:
Base-Base interactions energy: -358.183
where: short stacking energy: -135.939
Base-Backbone interact. energy: -0.009
local terms energy: -140.195503
where:
bonds (distance) C4'-P energy: -23.599
bonds (distance) P-C4' energy: -24.348
flat angles C4'-P-C4' energy: -26.237
flat angles P-C4'-P energy: -22.400
tors. eta vs tors. theta energy: -43.610
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: 8, replica: 8
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -490.347786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.347786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.843670 (E_RNA)
where:
Base-Base interactions energy: -353.158
where: short stacking energy: -130.909
Base-Backbone interact. energy: -0.160
local terms energy: -137.525986
where:
bonds (distance) C4'-P energy: -22.457
bonds (distance) P-C4' energy: -29.838
flat angles C4'-P-C4' energy: -25.263
flat angles P-C4'-P energy: -20.867
tors. eta vs tors. theta energy: -39.102
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: 9, replica: 2
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -429.560097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.560097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.888858 (E_RNA)
where:
Base-Base interactions energy: -310.578
where: short stacking energy: -112.805
Base-Backbone interact. energy: 0.319
local terms energy: -123.629696
where:
bonds (distance) C4'-P energy: -24.345
bonds (distance) P-C4' energy: -23.350
flat angles C4'-P-C4' energy: -27.257
flat angles P-C4'-P energy: -19.239
tors. eta vs tors. theta energy: -29.437
Dist. restrs. and SS energy: 4.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -470.361066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.361066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.288148 (E_RNA)
where:
Base-Base interactions energy: -350.609
where: short stacking energy: -138.526
Base-Backbone interact. energy: 0.550
local terms energy: -121.229007
where:
bonds (distance) C4'-P energy: -19.165
bonds (distance) P-C4' energy: -18.676
flat angles C4'-P-C4' energy: -24.229
flat angles P-C4'-P energy: -14.585
tors. eta vs tors. theta energy: -44.574
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: 10
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -550.990025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.990025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.165227 (E_RNA)
where:
Base-Base interactions energy: -388.687
where: short stacking energy: -150.793
Base-Backbone interact. energy: -0.058
local terms energy: -162.419912
where:
bonds (distance) C4'-P energy: -23.501
bonds (distance) P-C4' energy: -33.587
flat angles C4'-P-C4' energy: -34.401
flat angles P-C4'-P energy: -21.551
tors. eta vs tors. theta energy: -49.379
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: 5
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -562.006153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.006153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.324270 (E_RNA)
where:
Base-Base interactions energy: -397.922
where: short stacking energy: -159.737
Base-Backbone interact. energy: -0.012
local terms energy: -166.388311
where:
bonds (distance) C4'-P energy: -29.056
bonds (distance) P-C4' energy: -26.454
flat angles C4'-P-C4' energy: -35.959
flat angles P-C4'-P energy: -24.735
tors. eta vs tors. theta energy: -50.184
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -546.472735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.472735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.567501 (E_RNA)
where:
Base-Base interactions energy: -384.208
where: short stacking energy: -147.674
Base-Backbone interact. energy: -0.017
local terms energy: -162.341743
where:
bonds (distance) C4'-P energy: -30.233
bonds (distance) P-C4' energy: -26.014
flat angles C4'-P-C4' energy: -32.932
flat angles P-C4'-P energy: -25.570
tors. eta vs tors. theta energy: -47.592
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: 4, replica: 3
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -535.125574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.125574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.270047 (E_RNA)
where:
Base-Base interactions energy: -385.986
where: short stacking energy: -149.976
Base-Backbone interact. energy: 0.933
local terms energy: -151.275679
where:
bonds (distance) C4'-P energy: -23.916
bonds (distance) P-C4' energy: -27.004
flat angles C4'-P-C4' energy: -32.099
flat angles P-C4'-P energy: -21.505
tors. eta vs tors. theta energy: -46.753
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -519.186465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.186465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.284449 (E_RNA)
where:
Base-Base interactions energy: -368.709
where: short stacking energy: -140.051
Base-Backbone interact. energy: -0.001
local terms energy: -150.574016
where:
bonds (distance) C4'-P energy: -29.166
bonds (distance) P-C4' energy: -29.006
flat angles C4'-P-C4' energy: -30.144
flat angles P-C4'-P energy: -14.531
tors. eta vs tors. theta energy: -47.728
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: 6, replica: 4
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -512.569079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.569079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.828667 (E_RNA)
where:
Base-Base interactions energy: -359.327
where: short stacking energy: -134.265
Base-Backbone interact. energy: -0.129
local terms energy: -153.372018
where:
bonds (distance) C4'-P energy: -29.577
bonds (distance) P-C4' energy: -33.606
flat angles C4'-P-C4' energy: -24.140
flat angles P-C4'-P energy: -22.546
tors. eta vs tors. theta energy: -43.503
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -523.286180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.286180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.711347 (E_RNA)
where:
Base-Base interactions energy: -374.506
where: short stacking energy: -148.044
Base-Backbone interact. energy: -0.152
local terms energy: -149.054002
where:
bonds (distance) C4'-P energy: -26.053
bonds (distance) P-C4' energy: -27.435
flat angles C4'-P-C4' energy: -29.878
flat angles P-C4'-P energy: -20.418
tors. eta vs tors. theta energy: -45.270
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -489.069452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.069452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.291281 (E_RNA)
where:
Base-Base interactions energy: -360.240
where: short stacking energy: -131.277
Base-Backbone interact. energy: -0.079
local terms energy: -128.972936
where:
bonds (distance) C4'-P energy: -24.195
bonds (distance) P-C4' energy: -20.684
flat angles C4'-P-C4' energy: -21.038
flat angles P-C4'-P energy: -17.037
tors. eta vs tors. theta energy: -46.019
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: 9, replica: 6
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -490.601644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.601644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.143217 (E_RNA)
where:
Base-Base interactions energy: -352.326
where: short stacking energy: -135.973
Base-Backbone interact. energy: -0.320
local terms energy: -138.497602
where:
bonds (distance) C4'-P energy: -21.925
bonds (distance) P-C4' energy: -28.679
flat angles C4'-P-C4' energy: -25.611
flat angles P-C4'-P energy: -19.512
tors. eta vs tors. theta energy: -42.770
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: 2
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -430.542948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.542948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.137075 (E_RNA)
where:
Base-Base interactions energy: -310.563
where: short stacking energy: -113.297
Base-Backbone interact. energy: 1.743
local terms energy: -126.316298
where:
bonds (distance) C4'-P energy: -26.270
bonds (distance) P-C4' energy: -23.448
flat angles C4'-P-C4' energy: -23.427
flat angles P-C4'-P energy: -21.839
tors. eta vs tors. theta energy: -31.332
Dist. restrs. and SS energy: 4.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -556.302951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.302951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.437725 (E_RNA)
where:
Base-Base interactions energy: -397.818
where: short stacking energy: -154.798
Base-Backbone interact. energy: -0.002
local terms energy: -158.618531
where:
bonds (distance) C4'-P energy: -19.607
bonds (distance) P-C4' energy: -29.247
flat angles C4'-P-C4' energy: -32.550
flat angles P-C4'-P energy: -25.798
tors. eta vs tors. theta energy: -51.416
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: 5
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -552.092455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.092455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.331011 (E_RNA)
where:
Base-Base interactions energy: -391.955
where: short stacking energy: -152.085
Base-Backbone interact. energy: -0.053
local terms energy: -163.166406
where:
bonds (distance) C4'-P energy: -25.971
bonds (distance) P-C4' energy: -30.794
flat angles C4'-P-C4' energy: -36.743
flat angles P-C4'-P energy: -21.439
tors. eta vs tors. theta energy: -48.219
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.843 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -540.709428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.709428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.812414 (E_RNA)
where:
Base-Base interactions energy: -386.419
where: short stacking energy: -146.487
Base-Backbone interact. energy: -0.315
local terms energy: -154.128168
where:
bonds (distance) C4'-P energy: -26.922
bonds (distance) P-C4' energy: -25.954
flat angles C4'-P-C4' energy: -28.793
flat angles P-C4'-P energy: -23.915
tors. eta vs tors. theta energy: -48.544
Dist. restrs. and SS energy: 0.103 (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: 7
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -525.914512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.914512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.164876 (E_RNA)
where:
Base-Base interactions energy: -377.159
where: short stacking energy: -140.293
Base-Backbone interact. energy: -0.042
local terms energy: -148.964349
where:
bonds (distance) C4'-P energy: -25.699
bonds (distance) P-C4' energy: -22.908
flat angles C4'-P-C4' energy: -30.114
flat angles P-C4'-P energy: -26.596
tors. eta vs tors. theta energy: -43.648
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: 3
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -530.576689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.576689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.993508 (E_RNA)
where:
Base-Base interactions energy: -370.328
where: short stacking energy: -140.226
Base-Backbone interact. energy: 0.312
local terms energy: -160.978236
where:
bonds (distance) C4'-P energy: -29.610
bonds (distance) P-C4' energy: -29.032
flat angles C4'-P-C4' energy: -30.964
flat angles P-C4'-P energy: -27.556
tors. eta vs tors. theta energy: -43.817
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: 473
Temperature: 1.150000
Total energy: -523.148822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.148822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.251245 (E_RNA)
where:
Base-Base interactions energy: -384.515
where: short stacking energy: -148.678
Base-Backbone interact. energy: -0.131
local terms energy: -138.605144
where:
bonds (distance) C4'-P energy: -22.727
bonds (distance) P-C4' energy: -21.189
flat angles C4'-P-C4' energy: -28.760
flat angles P-C4'-P energy: -16.246
tors. eta vs tors. theta energy: -49.684
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: 7, replica: 4
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -509.436590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.436590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.516331 (E_RNA)
where:
Base-Base interactions energy: -362.313
where: short stacking energy: -135.177
Base-Backbone interact. energy: -0.003
local terms energy: -147.200467
where:
bonds (distance) C4'-P energy: -25.888
bonds (distance) P-C4' energy: -24.895
flat angles C4'-P-C4' energy: -29.953
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -46.307
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: 8, replica: 6
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -503.544187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.544187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.940992 (E_RNA)
where:
Base-Base interactions energy: -371.024
where: short stacking energy: -139.636
Base-Backbone interact. energy: -0.010
local terms energy: -134.838676
where:
bonds (distance) C4'-P energy: -27.314
bonds (distance) P-C4' energy: -20.099
flat angles C4'-P-C4' energy: -24.928
flat angles P-C4'-P energy: -19.821
tors. eta vs tors. theta energy: -42.677
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.931 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -477.156668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.156668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.474665 (E_RNA)
where:
Base-Base interactions energy: -355.042
where: short stacking energy: -125.314
Base-Backbone interact. energy: -0.251
local terms energy: -122.181668
where:
bonds (distance) C4'-P energy: -13.938
bonds (distance) P-C4' energy: -31.400
flat angles C4'-P-C4' energy: -25.219
flat angles P-C4'-P energy: -16.006
tors. eta vs tors. theta energy: -35.619
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: 10, replica: 2
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -438.505371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.505371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.824791 (E_RNA)
where:
Base-Base interactions energy: -317.288
where: short stacking energy: -112.535
Base-Backbone interact. energy: -0.102
local terms energy: -122.434583
where:
bonds (distance) C4'-P energy: -28.280
bonds (distance) P-C4' energy: -23.069
flat angles C4'-P-C4' energy: -22.799
flat angles P-C4'-P energy: -18.708
tors. eta vs tors. theta energy: -29.579
Dist. restrs. and SS energy: 1.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -552.121327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.121327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.411218 (E_RNA)
where:
Base-Base interactions energy: -391.987
where: short stacking energy: -151.217
Base-Backbone interact. energy: -0.198
local terms energy: -160.225867
where:
bonds (distance) C4'-P energy: -30.826
bonds (distance) P-C4' energy: -30.540
flat angles C4'-P-C4' energy: -32.980
flat angles P-C4'-P energy: -20.681
tors. eta vs tors. theta energy: -45.198
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: 2, replica: 10
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -547.223824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.223824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.606510 (E_RNA)
where:
Base-Base interactions energy: -385.161
where: short stacking energy: -145.713
Base-Backbone interact. energy: -0.001
local terms energy: -162.444574
where:
bonds (distance) C4'-P energy: -26.078
bonds (distance) P-C4' energy: -32.065
flat angles C4'-P-C4' energy: -34.589
flat angles P-C4'-P energy: -24.054
tors. eta vs tors. theta energy: -45.659
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -546.960215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.960215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.212528 (E_RNA)
where:
Base-Base interactions energy: -390.901
where: short stacking energy: -147.062
Base-Backbone interact. energy: -0.006
local terms energy: -156.305288
where:
bonds (distance) C4'-P energy: -26.533
bonds (distance) P-C4' energy: -24.145
flat angles C4'-P-C4' energy: -32.887
flat angles P-C4'-P energy: -27.770
tors. eta vs tors. theta energy: -44.970
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: 7
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -518.164100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.164100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.420248 (E_RNA)
where:
Base-Base interactions energy: -380.741
where: short stacking energy: -146.896
Base-Backbone interact. energy: -0.391
local terms energy: -137.288047
where:
bonds (distance) C4'-P energy: -18.137
bonds (distance) P-C4' energy: -21.974
flat angles C4'-P-C4' energy: -31.748
flat angles P-C4'-P energy: -22.491
tors. eta vs tors. theta energy: -42.938
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: 3
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -525.061125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.061125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.420276 (E_RNA)
where:
Base-Base interactions energy: -374.459
where: short stacking energy: -139.992
Base-Backbone interact. energy: -0.003
local terms energy: -151.973481
where:
bonds (distance) C4'-P energy: -31.203
bonds (distance) P-C4' energy: -25.141
flat angles C4'-P-C4' energy: -32.151
flat angles P-C4'-P energy: -19.107
tors. eta vs tors. theta energy: -44.372
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -515.145769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.145769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.628336 (E_RNA)
where:
Base-Base interactions energy: -367.046
where: short stacking energy: -141.011
Base-Backbone interact. energy: -0.043
local terms energy: -148.539560
where:
bonds (distance) C4'-P energy: -24.503
bonds (distance) P-C4' energy: -23.939
flat angles C4'-P-C4' energy: -29.125
flat angles P-C4'-P energy: -26.646
tors. eta vs tors. theta energy: -44.327
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -502.212093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.212093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.672115 (E_RNA)
where:
Base-Base interactions energy: -361.614
where: short stacking energy: -136.878
Base-Backbone interact. energy: -0.280
local terms energy: -140.777818
where:
bonds (distance) C4'-P energy: -28.291
bonds (distance) P-C4' energy: -22.395
flat angles C4'-P-C4' energy: -24.568
flat angles P-C4'-P energy: -19.726
tors. eta vs tors. theta energy: -45.797
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -499.464083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.464083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.640895 (E_RNA)
where:
Base-Base interactions energy: -366.826
where: short stacking energy: -133.892
Base-Backbone interact. energy: -0.008
local terms energy: -132.807606
where:
bonds (distance) C4'-P energy: -25.710
bonds (distance) P-C4' energy: -20.292
flat angles C4'-P-C4' energy: -31.805
flat angles P-C4'-P energy: -13.370
tors. eta vs tors. theta energy: -41.631
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: 9, replica: 8
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -489.898996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.898996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.248490 (E_RNA)
where:
Base-Base interactions energy: -351.125
where: short stacking energy: -127.317
Base-Backbone interact. energy: -0.009
local terms energy: -139.114688
where:
bonds (distance) C4'-P energy: -28.778
bonds (distance) P-C4' energy: -18.625
flat angles C4'-P-C4' energy: -26.851
flat angles P-C4'-P energy: -21.624
tors. eta vs tors. theta energy: -43.237
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: 2
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -388.167653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.167653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.403997 (E_RNA)
where:
Base-Base interactions energy: -293.224
where: short stacking energy: -100.403
Base-Backbone interact. energy: 1.219
local terms energy: -98.398380
where:
bonds (distance) C4'-P energy: -11.307
bonds (distance) P-C4' energy: -22.265
flat angles C4'-P-C4' energy: -22.032
flat angles P-C4'-P energy: -12.743
tors. eta vs tors. theta energy: -30.052
Dist. restrs. and SS energy: 2.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -556.760586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.760586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.836632 (E_RNA)
where:
Base-Base interactions energy: -397.196
where: short stacking energy: -155.568
Base-Backbone interact. energy: 1.231
local terms energy: -160.870851
where:
bonds (distance) C4'-P energy: -27.064
bonds (distance) P-C4' energy: -26.038
flat angles C4'-P-C4' energy: -33.970
flat angles P-C4'-P energy: -26.080
tors. eta vs tors. theta energy: -47.720
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: 2, replica: 9
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -553.032641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.032641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.086791 (E_RNA)
where:
Base-Base interactions energy: -394.718
where: short stacking energy: -157.197
Base-Backbone interact. energy: -0.350
local terms energy: -158.019328
where:
bonds (distance) C4'-P energy: -24.356
bonds (distance) P-C4' energy: -31.597
flat angles C4'-P-C4' energy: -31.343
flat angles P-C4'-P energy: -20.129
tors. eta vs tors. theta energy: -50.595
Dist. restrs. and SS energy: 0.054 (S_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: 475
Temperature: 1.000000
Total energy: -532.708893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.708893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.147398 (E_RNA)
where:
Base-Base interactions energy: -380.083
where: short stacking energy: -148.663
Base-Backbone interact. energy: -0.571
local terms energy: -152.493029
where:
bonds (distance) C4'-P energy: -26.564
bonds (distance) P-C4' energy: -25.734
flat angles C4'-P-C4' energy: -30.669
flat angles P-C4'-P energy: -21.574
tors. eta vs tors. theta energy: -47.952
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: 7
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -515.527174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.527174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.758197 (E_RNA)
where:
Base-Base interactions energy: -376.723
where: short stacking energy: -139.365
Base-Backbone interact. energy: -0.002
local terms energy: -139.033230
where:
bonds (distance) C4'-P energy: -21.490
bonds (distance) P-C4' energy: -24.200
flat angles C4'-P-C4' energy: -30.925
flat angles P-C4'-P energy: -17.291
tors. eta vs tors. theta energy: -45.128
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: 3
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -530.928134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.928134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.023805 (E_RNA)
where:
Base-Base interactions energy: -379.366
where: short stacking energy: -144.952
Base-Backbone interact. energy: 0.478
local terms energy: -152.135875
where:
bonds (distance) C4'-P energy: -17.750
bonds (distance) P-C4' energy: -26.933
flat angles C4'-P-C4' energy: -35.168
flat angles P-C4'-P energy: -24.977
tors. eta vs tors. theta energy: -47.307
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -524.577934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.577934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.822468 (E_RNA)
where:
Base-Base interactions energy: -380.329
where: short stacking energy: -147.377
Base-Backbone interact. energy: -0.346
local terms energy: -144.869112
where:
bonds (distance) C4'-P energy: -23.638
bonds (distance) P-C4' energy: -24.267
flat angles C4'-P-C4' energy: -31.017
flat angles P-C4'-P energy: -19.254
tors. eta vs tors. theta energy: -46.693
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -513.651497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.651497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.877273 (E_RNA)
where:
Base-Base interactions energy: -360.499
where: short stacking energy: -137.719
Base-Backbone interact. energy: -0.001
local terms energy: -153.377579
where:
bonds (distance) C4'-P energy: -27.050
bonds (distance) P-C4' energy: -27.785
flat angles C4'-P-C4' energy: -31.141
flat angles P-C4'-P energy: -21.987
tors. eta vs tors. theta energy: -45.415
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: 8, replica: 8
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -490.975297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.975297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.641726 (E_RNA)
where:
Base-Base interactions energy: -353.905
where: short stacking energy: -132.983
Base-Backbone interact. energy: -0.956
local terms energy: -136.780879
where:
bonds (distance) C4'-P energy: -22.022
bonds (distance) P-C4' energy: -22.864
flat angles C4'-P-C4' energy: -28.135
flat angles P-C4'-P energy: -19.881
tors. eta vs tors. theta energy: -43.880
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -474.849161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.849161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.083774 (E_RNA)
where:
Base-Base interactions energy: -349.467
where: short stacking energy: -127.439
Base-Backbone interact. energy: -0.050
local terms energy: -125.566948
where:
bonds (distance) C4'-P energy: -29.061
bonds (distance) P-C4' energy: -19.327
flat angles C4'-P-C4' energy: -23.122
flat angles P-C4'-P energy: -9.493
tors. eta vs tors. theta energy: -44.563
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: 10, replica: 2
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -370.641113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.641113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.405785 (E_RNA)
where:
Base-Base interactions energy: -259.372
where: short stacking energy: -91.852
Base-Backbone interact. energy: -0.378
local terms energy: -118.655118
where:
bonds (distance) C4'-P energy: -25.490
bonds (distance) P-C4' energy: -19.241
flat angles C4'-P-C4' energy: -28.334
flat angles P-C4'-P energy: -18.899
tors. eta vs tors. theta energy: -26.690
Dist. restrs. and SS energy: 7.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -562.538360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.538360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.925346 (E_RNA)
where:
Base-Base interactions energy: -399.931
where: short stacking energy: -156.455
Base-Backbone interact. energy: -0.042
local terms energy: -162.952202
where:
bonds (distance) C4'-P energy: -26.935
bonds (distance) P-C4' energy: -27.038
flat angles C4'-P-C4' energy: -33.802
flat angles P-C4'-P energy: -25.638
tors. eta vs tors. theta energy: -49.539
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -541.852534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.852534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.376121 (E_RNA)
where:
Base-Base interactions energy: -391.800
where: short stacking energy: -150.845
Base-Backbone interact. energy: 0.747
local terms energy: -151.323128
where:
bonds (distance) C4'-P energy: -24.803
bonds (distance) P-C4' energy: -27.142
flat angles C4'-P-C4' energy: -30.883
flat angles P-C4'-P energy: -24.759
tors. eta vs tors. theta energy: -43.737
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -541.724874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.724874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.090940 (E_RNA)
where:
Base-Base interactions energy: -387.258
where: short stacking energy: -153.584
Base-Backbone interact. energy: -0.002
local terms energy: -154.831249
where:
bonds (distance) C4'-P energy: -25.192
bonds (distance) P-C4' energy: -24.320
flat angles C4'-P-C4' energy: -31.306
flat angles P-C4'-P energy: -24.646
tors. eta vs tors. theta energy: -49.368
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -528.976793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.976793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.155872 (E_RNA)
where:
Base-Base interactions energy: -384.330
where: short stacking energy: -146.614
Base-Backbone interact. energy: -0.064
local terms energy: -144.761319
where:
bonds (distance) C4'-P energy: -23.097
bonds (distance) P-C4' energy: -29.553
flat angles C4'-P-C4' energy: -28.162
flat angles P-C4'-P energy: -20.618
tors. eta vs tors. theta energy: -43.331
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: 3
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -528.925189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.925189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.517867 (E_RNA)
where:
Base-Base interactions energy: -379.037
where: short stacking energy: -153.386
Base-Backbone interact. energy: -0.097
local terms energy: -150.383714
where:
bonds (distance) C4'-P energy: -19.785
bonds (distance) P-C4' energy: -33.135
flat angles C4'-P-C4' energy: -26.919
flat angles P-C4'-P energy: -21.417
tors. eta vs tors. theta energy: -49.128
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: 6, replica: 1
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -515.100765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.100765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.336255 (E_RNA)
where:
Base-Base interactions energy: -375.998
where: short stacking energy: -143.234
Base-Backbone interact. energy: 0.353
local terms energy: -141.378558
where:
bonds (distance) C4'-P energy: -23.675
bonds (distance) P-C4' energy: -23.044
flat angles C4'-P-C4' energy: -28.437
flat angles P-C4'-P energy: -19.971
tors. eta vs tors. theta energy: -46.252
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -501.156348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.156348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.375017 (E_RNA)
where:
Base-Base interactions energy: -363.936
where: short stacking energy: -132.116
Base-Backbone interact. energy: -0.270
local terms energy: -138.744701
where:
bonds (distance) C4'-P energy: -24.319
bonds (distance) P-C4' energy: -23.549
flat angles C4'-P-C4' energy: -25.824
flat angles P-C4'-P energy: -23.989
tors. eta vs tors. theta energy: -41.064
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -500.813280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.813280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.233468 (E_RNA)
where:
Base-Base interactions energy: -365.779
where: short stacking energy: -142.182
Base-Backbone interact. energy: -0.130
local terms energy: -135.942208
where:
bonds (distance) C4'-P energy: -16.261
bonds (distance) P-C4' energy: -22.403
flat angles C4'-P-C4' energy: -28.323
flat angles P-C4'-P energy: -22.211
tors. eta vs tors. theta energy: -46.744
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -478.022517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.022517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.226259 (E_RNA)
where:
Base-Base interactions energy: -336.215
where: short stacking energy: -136.407
Base-Backbone interact. energy: 0.819
local terms energy: -143.829676
where:
bonds (distance) C4'-P energy: -24.103
bonds (distance) P-C4' energy: -24.369
flat angles C4'-P-C4' energy: -30.383
flat angles P-C4'-P energy: -20.638
tors. eta vs tors. theta energy: -44.337
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -397.928309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.928309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.524527 (E_RNA)
where:
Base-Base interactions energy: -291.729
where: short stacking energy: -97.107
Base-Backbone interact. energy: 1.466
local terms energy: -111.261106
where:
bonds (distance) C4'-P energy: -18.206
bonds (distance) P-C4' energy: -24.468
flat angles C4'-P-C4' energy: -23.425
flat angles P-C4'-P energy: -19.808
tors. eta vs tors. theta energy: -25.355
Dist. restrs. and SS energy: 3.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -557.520464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.520464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.796738 (E_RNA)
where:
Base-Base interactions energy: -385.504
where: short stacking energy: -149.917
Base-Backbone interact. energy: -0.351
local terms energy: -171.942093
where:
bonds (distance) C4'-P energy: -29.166
bonds (distance) P-C4' energy: -31.900
flat angles C4'-P-C4' energy: -36.104
flat angles P-C4'-P energy: -24.947
tors. eta vs tors. theta energy: -49.826
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: 477
Temperature: 0.950000
Total energy: -541.941010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.941010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.154379 (E_RNA)
where:
Base-Base interactions energy: -379.623
where: short stacking energy: -146.960
Base-Backbone interact. energy: -0.549
local terms energy: -161.981941
where:
bonds (distance) C4'-P energy: -29.725
bonds (distance) P-C4' energy: -30.891
flat angles C4'-P-C4' energy: -32.426
flat angles P-C4'-P energy: -21.998
tors. eta vs tors. theta energy: -46.942
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: 9
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -537.260427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.260427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.478938 (E_RNA)
where:
Base-Base interactions energy: -378.066
where: short stacking energy: -139.310
Base-Backbone interact. energy: -0.043
local terms energy: -159.369953
where:
bonds (distance) C4'-P energy: -24.790
bonds (distance) P-C4' energy: -32.165
flat angles C4'-P-C4' energy: -30.824
flat angles P-C4'-P energy: -26.608
tors. eta vs tors. theta energy: -44.983
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: 4, replica: 3
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -526.144115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.144115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.195965 (E_RNA)
where:
Base-Base interactions energy: -374.272
where: short stacking energy: -141.044
Base-Backbone interact. energy: -0.155
local terms energy: -152.003657
where:
bonds (distance) C4'-P energy: -24.425
bonds (distance) P-C4' energy: -29.059
flat angles C4'-P-C4' energy: -31.514
flat angles P-C4'-P energy: -22.364
tors. eta vs tors. theta energy: -44.643
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -521.049201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.049201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.331750 (E_RNA)
where:
Base-Base interactions energy: -376.057
where: short stacking energy: -141.701
Base-Backbone interact. energy: -0.003
local terms energy: -145.744075
where:
bonds (distance) C4'-P energy: -19.665
bonds (distance) P-C4' energy: -24.378
flat angles C4'-P-C4' energy: -31.363
flat angles P-C4'-P energy: -23.429
tors. eta vs tors. theta energy: -46.910
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -507.603296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.603296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.319520 (E_RNA)
where:
Base-Base interactions energy: -363.816
where: short stacking energy: -136.316
Base-Backbone interact. energy: -0.028
local terms energy: -144.545815
where:
bonds (distance) C4'-P energy: -20.258
bonds (distance) P-C4' energy: -26.505
flat angles C4'-P-C4' energy: -33.319
flat angles P-C4'-P energy: -17.432
tors. eta vs tors. theta energy: -47.032
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -499.589679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.589679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.112900 (E_RNA)
where:
Base-Base interactions energy: -372.630
where: short stacking energy: -140.482
Base-Backbone interact. energy: 2.583
local terms energy: -130.065848
where:
bonds (distance) C4'-P energy: -24.977
bonds (distance) P-C4' energy: -19.204
flat angles C4'-P-C4' energy: -25.625
flat angles P-C4'-P energy: -15.810
tors. eta vs tors. theta energy: -44.450
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -495.693639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.693639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.942989 (E_RNA)
where:
Base-Base interactions energy: -350.944
where: short stacking energy: -129.958
Base-Backbone interact. energy: -0.002
local terms energy: -144.997436
where:
bonds (distance) C4'-P energy: -25.176
bonds (distance) P-C4' energy: -23.342
flat angles C4'-P-C4' energy: -28.098
flat angles P-C4'-P energy: -24.236
tors. eta vs tors. theta energy: -44.147
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: 4
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -480.236151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.236151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.782385 (E_RNA)
where:
Base-Base interactions energy: -346.745
where: short stacking energy: -134.114
Base-Backbone interact. energy: -0.173
local terms energy: -133.865046
where:
bonds (distance) C4'-P energy: -24.479
bonds (distance) P-C4' energy: -22.615
flat angles C4'-P-C4' energy: -26.948
flat angles P-C4'-P energy: -15.473
tors. eta vs tors. theta energy: -44.349
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: 10, replica: 2
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -398.055589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.055589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.003365 (E_RNA)
where:
Base-Base interactions energy: -287.501
where: short stacking energy: -94.491
Base-Backbone interact. energy: 0.913
local terms energy: -112.415309
where:
bonds (distance) C4'-P energy: -23.329
bonds (distance) P-C4' energy: -24.892
flat angles C4'-P-C4' energy: -23.821
flat angles P-C4'-P energy: -15.642
tors. eta vs tors. theta energy: -24.730
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -552.117329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.117329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.283744 (E_RNA)
where:
Base-Base interactions energy: -397.591
where: short stacking energy: -152.539
Base-Backbone interact. energy: -0.026
local terms energy: -154.666298
where:
bonds (distance) C4'-P energy: -22.251
bonds (distance) P-C4' energy: -31.991
flat angles C4'-P-C4' energy: -29.671
flat angles P-C4'-P energy: -23.559
tors. eta vs tors. theta energy: -47.195
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: 5
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -549.377986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.377986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.397861 (E_RNA)
where:
Base-Base interactions energy: -386.925
where: short stacking energy: -144.508
Base-Backbone interact. energy: -0.128
local terms energy: -162.345755
where:
bonds (distance) C4'-P energy: -27.220
bonds (distance) P-C4' energy: -30.467
flat angles C4'-P-C4' energy: -29.546
flat angles P-C4'-P energy: -25.095
tors. eta vs tors. theta energy: -50.017
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -547.801612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.801612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.041000 (E_RNA)
where:
Base-Base interactions energy: -389.083
where: short stacking energy: -153.197
Base-Backbone interact. energy: -0.003
local terms energy: -158.954607
where:
bonds (distance) C4'-P energy: -28.036
bonds (distance) P-C4' energy: -31.171
flat angles C4'-P-C4' energy: -30.657
flat angles P-C4'-P energy: -21.214
tors. eta vs tors. theta energy: -47.877
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -540.307631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.307631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.557940 (E_RNA)
where:
Base-Base interactions energy: -378.742
where: short stacking energy: -141.885
Base-Backbone interact. energy: -0.003
local terms energy: -161.813253
where:
bonds (distance) C4'-P energy: -28.227
bonds (distance) P-C4' energy: -26.731
flat angles C4'-P-C4' energy: -33.107
flat angles P-C4'-P energy: -27.042
tors. eta vs tors. theta energy: -46.705
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: 478
Temperature: 1.100000
Total energy: -520.192188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.192188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.382442 (E_RNA)
where:
Base-Base interactions energy: -384.125
where: short stacking energy: -145.186
Base-Backbone interact. energy: -0.001
local terms energy: -136.255554
where:
bonds (distance) C4'-P energy: -22.144
bonds (distance) P-C4' energy: -21.059
flat angles C4'-P-C4' energy: -28.247
flat angles P-C4'-P energy: -20.527
tors. eta vs tors. theta energy: -44.278
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -508.999759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.999759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.265682 (E_RNA)
where:
Base-Base interactions energy: -362.639
where: short stacking energy: -136.631
Base-Backbone interact. energy: -0.614
local terms energy: -149.087436
where:
bonds (distance) C4'-P energy: -22.762
bonds (distance) P-C4' energy: -25.734
flat angles C4'-P-C4' energy: -32.472
flat angles P-C4'-P energy: -21.533
tors. eta vs tors. theta energy: -46.587
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.075 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -496.489958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.489958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.782691 (E_RNA)
where:
Base-Base interactions energy: -359.789
where: short stacking energy: -141.086
Base-Backbone interact. energy: -0.123
local terms energy: -137.257774
where:
bonds (distance) C4'-P energy: -23.434
bonds (distance) P-C4' energy: -21.628
flat angles C4'-P-C4' energy: -29.389
flat angles P-C4'-P energy: -20.878
tors. eta vs tors. theta energy: -41.929
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -509.239027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.239027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.368368 (E_RNA)
where:
Base-Base interactions energy: -357.148
where: short stacking energy: -133.242
Base-Backbone interact. energy: -0.024
local terms energy: -152.309493
where:
bonds (distance) C4'-P energy: -28.996
bonds (distance) P-C4' energy: -20.444
flat angles C4'-P-C4' energy: -33.434
flat angles P-C4'-P energy: -23.086
tors. eta vs tors. theta energy: -46.350
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -491.687093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.687093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.240439 (E_RNA)
where:
Base-Base interactions energy: -342.659
where: short stacking energy: -126.624
Base-Backbone interact. energy: -0.003
local terms energy: -149.577482
where:
bonds (distance) C4'-P energy: -25.502
bonds (distance) P-C4' energy: -28.373
flat angles C4'-P-C4' energy: -28.513
flat angles P-C4'-P energy: -23.005
tors. eta vs tors. theta energy: -44.183
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: 2
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -399.408391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.408391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.473242 (E_RNA)
where:
Base-Base interactions energy: -287.654
where: short stacking energy: -111.817
Base-Backbone interact. energy: -0.393
local terms energy: -115.426160
where:
bonds (distance) C4'-P energy: -18.497
bonds (distance) P-C4' energy: -15.647
flat angles C4'-P-C4' energy: -29.679
flat angles P-C4'-P energy: -17.816
tors. eta vs tors. theta energy: -33.787
Dist. restrs. and SS energy: 4.065 (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: 10
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -556.979146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.979146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.288555 (E_RNA)
where:
Base-Base interactions energy: -394.404
where: short stacking energy: -152.116
Base-Backbone interact. energy: -0.002
local terms energy: -163.295544
where:
bonds (distance) C4'-P energy: -31.824
bonds (distance) P-C4' energy: -26.611
flat angles C4'-P-C4' energy: -32.222
flat angles P-C4'-P energy: -21.892
tors. eta vs tors. theta energy: -50.747
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -546.435193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.435193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.586627 (E_RNA)
where:
Base-Base interactions energy: -389.930
where: short stacking energy: -154.476
Base-Backbone interact. energy: -0.001
local terms energy: -156.673548
where:
bonds (distance) C4'-P energy: -31.131
bonds (distance) P-C4' energy: -21.250
flat angles C4'-P-C4' energy: -30.173
flat angles P-C4'-P energy: -25.231
tors. eta vs tors. theta energy: -48.888
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -548.323246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.323246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.463848 (E_RNA)
where:
Base-Base interactions energy: -390.199
where: short stacking energy: -154.797
Base-Backbone interact. energy: -0.077
local terms energy: -158.187490
where:
bonds (distance) C4'-P energy: -26.029
bonds (distance) P-C4' energy: -27.833
flat angles C4'-P-C4' energy: -30.559
flat angles P-C4'-P energy: -22.242
tors. eta vs tors. theta energy: -51.525
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: 8
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -535.178780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.178780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.452742 (E_RNA)
where:
Base-Base interactions energy: -377.546
where: short stacking energy: -141.412
Base-Backbone interact. energy: -0.315
local terms energy: -157.811215
where:
bonds (distance) C4'-P energy: -26.355
bonds (distance) P-C4' energy: -30.532
flat angles C4'-P-C4' energy: -28.940
flat angles P-C4'-P energy: -25.389
tors. eta vs tors. theta energy: -46.594
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -528.682381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.682381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.978515 (E_RNA)
where:
Base-Base interactions energy: -388.330
where: short stacking energy: -149.932
Base-Backbone interact. energy: -0.004
local terms energy: -140.644686
where:
bonds (distance) C4'-P energy: -25.501
bonds (distance) P-C4' energy: -22.434
flat angles C4'-P-C4' energy: -29.775
flat angles P-C4'-P energy: -16.605
tors. eta vs tors. theta energy: -46.329
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: 6
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -507.662803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.662803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.272859 (E_RNA)
where:
Base-Base interactions energy: -368.783
where: short stacking energy: -140.501
Base-Backbone interact. energy: -0.143
local terms energy: -139.363859
where:
bonds (distance) C4'-P energy: -25.432
bonds (distance) P-C4' energy: -22.090
flat angles C4'-P-C4' energy: -26.891
flat angles P-C4'-P energy: -20.853
tors. eta vs tors. theta energy: -44.097
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -493.556277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.556277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.189604 (E_RNA)
where:
Base-Base interactions energy: -360.313
where: short stacking energy: -132.254
Base-Backbone interact. energy: 0.403
local terms energy: -134.279380
where:
bonds (distance) C4'-P energy: -22.549
bonds (distance) P-C4' energy: -20.744
flat angles C4'-P-C4' energy: -30.321
flat angles P-C4'-P energy: -21.531
tors. eta vs tors. theta energy: -39.135
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: 1
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -497.672878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.672878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.961814 (E_RNA)
where:
Base-Base interactions energy: -364.936
where: short stacking energy: -140.949
Base-Backbone interact. energy: -0.261
local terms energy: -132.765185
where:
bonds (distance) C4'-P energy: -15.677
bonds (distance) P-C4' energy: -24.248
flat angles C4'-P-C4' energy: -30.439
flat angles P-C4'-P energy: -17.030
tors. eta vs tors. theta energy: -45.370
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: 9, replica: 4
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -503.711845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.711845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.423614 (E_RNA)
where:
Base-Base interactions energy: -372.627
where: short stacking energy: -137.654
Base-Backbone interact. energy: -0.081
local terms energy: -131.715639
where:
bonds (distance) C4'-P energy: -18.323
bonds (distance) P-C4' energy: -26.613
flat angles C4'-P-C4' energy: -27.733
flat angles P-C4'-P energy: -11.704
tors. eta vs tors. theta energy: -47.341
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: 10, replica: 2
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -397.684196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.684196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.595198 (E_RNA)
where:
Base-Base interactions energy: -293.814
where: short stacking energy: -111.377
Base-Backbone interact. energy: 1.926
local terms energy: -109.707151
where:
bonds (distance) C4'-P energy: -17.794
bonds (distance) P-C4' energy: -25.145
flat angles C4'-P-C4' energy: -20.761
flat angles P-C4'-P energy: -17.182
tors. eta vs tors. theta energy: -28.826
Dist. restrs. and SS energy: 3.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -543.132650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.132650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.195532 (E_RNA)
where:
Base-Base interactions energy: -391.338
where: short stacking energy: -148.012
Base-Backbone interact. energy: -0.320
local terms energy: -151.902202
where:
bonds (distance) C4'-P energy: -25.497
bonds (distance) P-C4' energy: -24.480
flat angles C4'-P-C4' energy: -33.602
flat angles P-C4'-P energy: -24.143
tors. eta vs tors. theta energy: -44.180
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -550.575428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.575428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.716606 (E_RNA)
where:
Base-Base interactions energy: -392.161
where: short stacking energy: -150.538
Base-Backbone interact. energy: -0.001
local terms energy: -158.554972
where:
bonds (distance) C4'-P energy: -26.603
bonds (distance) P-C4' energy: -28.387
flat angles C4'-P-C4' energy: -31.902
flat angles P-C4'-P energy: -21.224
tors. eta vs tors. theta energy: -50.439
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: 3, replica: 8
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -545.987849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.987849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.376032 (E_RNA)
where:
Base-Base interactions energy: -394.628
where: short stacking energy: -155.919
Base-Backbone interact. energy: -0.039
local terms energy: -152.212588
where:
bonds (distance) C4'-P energy: -28.445
bonds (distance) P-C4' energy: -28.296
flat angles C4'-P-C4' energy: -29.814
flat angles P-C4'-P energy: -19.614
tors. eta vs tors. theta energy: -46.044
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -534.698855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.698855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.747492 (E_RNA)
where:
Base-Base interactions energy: -383.550
where: short stacking energy: -146.801
Base-Backbone interact. energy: -0.084
local terms energy: -151.688312
where:
bonds (distance) C4'-P energy: -24.082
bonds (distance) P-C4' energy: -23.494
flat angles C4'-P-C4' energy: -32.950
flat angles P-C4'-P energy: -23.373
tors. eta vs tors. theta energy: -47.789
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -518.539318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.539318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.926498 (E_RNA)
where:
Base-Base interactions energy: -362.908
where: short stacking energy: -135.894
Base-Backbone interact. energy: -0.493
local terms energy: -155.570560
where:
bonds (distance) C4'-P energy: -31.621
bonds (distance) P-C4' energy: -29.449
flat angles C4'-P-C4' energy: -28.463
flat angles P-C4'-P energy: -22.585
tors. eta vs tors. theta energy: -43.452
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -501.568858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.568858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.660060 (E_RNA)
where:
Base-Base interactions energy: -362.196
where: short stacking energy: -126.076
Base-Backbone interact. energy: -0.519
local terms energy: -139.701403
where:
bonds (distance) C4'-P energy: -27.853
bonds (distance) P-C4' energy: -19.537
flat angles C4'-P-C4' energy: -27.131
flat angles P-C4'-P energy: -23.199
tors. eta vs tors. theta energy: -41.982
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -525.620526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.620526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.130377 (E_RNA)
where:
Base-Base interactions energy: -380.060
where: short stacking energy: -150.411
Base-Backbone interact. energy: -0.002
local terms energy: -146.068019
where:
bonds (distance) C4'-P energy: -29.941
bonds (distance) P-C4' energy: -23.006
flat angles C4'-P-C4' energy: -29.547
flat angles P-C4'-P energy: -17.275
tors. eta vs tors. theta energy: -46.299
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -494.415254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.415254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.780985 (E_RNA)
where:
Base-Base interactions energy: -363.970
where: short stacking energy: -140.813
Base-Backbone interact. energy: -0.017
local terms energy: -130.794596
where:
bonds (distance) C4'-P energy: -21.392
bonds (distance) P-C4' energy: -23.591
flat angles C4'-P-C4' energy: -25.010
flat angles P-C4'-P energy: -19.105
tors. eta vs tors. theta energy: -41.696
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: 4
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -493.624499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.624499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.162320 (E_RNA)
where:
Base-Base interactions energy: -349.151
where: short stacking energy: -136.228
Base-Backbone interact. energy: -0.010
local terms energy: -145.002104
where:
bonds (distance) C4'-P energy: -18.253
bonds (distance) P-C4' energy: -29.967
flat angles C4'-P-C4' energy: -30.517
flat angles P-C4'-P energy: -20.389
tors. eta vs tors. theta energy: -45.877
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: 2
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -393.672170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.672170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.705895 (E_RNA)
where:
Base-Base interactions energy: -281.652
where: short stacking energy: -92.825
Base-Backbone interact. energy: -0.862
local terms energy: -116.192548
where:
bonds (distance) C4'-P energy: -24.988
bonds (distance) P-C4' energy: -29.593
flat angles C4'-P-C4' energy: -20.484
flat angles P-C4'-P energy: -17.871
tors. eta vs tors. theta energy: -23.256
Dist. restrs. and SS energy: 5.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -552.367117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.367117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.421884 (E_RNA)
where:
Base-Base interactions energy: -392.320
where: short stacking energy: -146.154
Base-Backbone interact. energy: -0.827
local terms energy: -159.275113
where:
bonds (distance) C4'-P energy: -27.917
bonds (distance) P-C4' energy: -31.151
flat angles C4'-P-C4' energy: -29.743
flat angles P-C4'-P energy: -25.707
tors. eta vs tors. theta energy: -44.756
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -555.068748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.068748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.084958 (E_RNA)
where:
Base-Base interactions energy: -392.654
where: short stacking energy: -149.135
Base-Backbone interact. energy: -0.066
local terms energy: -162.365177
where:
bonds (distance) C4'-P energy: -25.817
bonds (distance) P-C4' energy: -33.862
flat angles C4'-P-C4' energy: -32.895
flat angles P-C4'-P energy: -20.714
tors. eta vs tors. theta energy: -49.077
Dist. restrs. and SS energy: 0.016 (S_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: 481
Temperature: 1.000000
Total energy: -532.609691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.609691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.000362 (E_RNA)
where:
Base-Base interactions energy: -385.980
where: short stacking energy: -153.053
Base-Backbone interact. energy: -0.001
local terms energy: -147.019973
where:
bonds (distance) C4'-P energy: -19.979
bonds (distance) P-C4' energy: -26.745
flat angles C4'-P-C4' energy: -27.081
flat angles P-C4'-P energy: -23.633
tors. eta vs tors. theta energy: -49.581
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: 9
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -530.624111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.624111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.858634 (E_RNA)
where:
Base-Base interactions energy: -375.915
where: short stacking energy: -144.278
Base-Backbone interact. energy: -0.172
local terms energy: -154.770919
where:
bonds (distance) C4'-P energy: -33.975
bonds (distance) P-C4' energy: -21.626
flat angles C4'-P-C4' energy: -31.540
flat angles P-C4'-P energy: -23.802
tors. eta vs tors. theta energy: -43.828
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: 481
Temperature: 1.100000
Total energy: -516.748036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.748036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.427915 (E_RNA)
where:
Base-Base interactions energy: -373.465
where: short stacking energy: -142.221
Base-Backbone interact. energy: -0.052
local terms energy: -143.911364
where:
bonds (distance) C4'-P energy: -24.451
bonds (distance) P-C4' energy: -21.805
flat angles C4'-P-C4' energy: -27.263
flat angles P-C4'-P energy: -23.918
tors. eta vs tors. theta energy: -46.474
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: 1
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -511.063848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.063848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.712002 (E_RNA)
where:
Base-Base interactions energy: -364.815
where: short stacking energy: -138.222
Base-Backbone interact. energy: -0.002
local terms energy: -146.895674
where:
bonds (distance) C4'-P energy: -28.003
bonds (distance) P-C4' energy: -22.051
flat angles C4'-P-C4' energy: -30.134
flat angles P-C4'-P energy: -18.873
tors. eta vs tors. theta energy: -47.834
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: 481
Temperature: 1.200000
Total energy: -477.372692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.372692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.961986 (E_RNA)
where:
Base-Base interactions energy: -349.779
where: short stacking energy: -126.412
Base-Backbone interact. energy: -0.059
local terms energy: -128.124257
where:
bonds (distance) C4'-P energy: -28.045
bonds (distance) P-C4' energy: -21.879
flat angles C4'-P-C4' energy: -19.300
flat angles P-C4'-P energy: -16.249
tors. eta vs tors. theta energy: -42.651
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: 8, replica: 7
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -488.215285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.215285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.269181 (E_RNA)
where:
Base-Base interactions energy: -355.966
where: short stacking energy: -138.986
Base-Backbone interact. energy: -0.239
local terms energy: -133.064478
where:
bonds (distance) C4'-P energy: -24.107
bonds (distance) P-C4' energy: -16.364
flat angles C4'-P-C4' energy: -29.358
flat angles P-C4'-P energy: -20.924
tors. eta vs tors. theta energy: -42.312
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: 9, replica: 4
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -477.019035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.019035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.528403 (E_RNA)
where:
Base-Base interactions energy: -339.295
where: short stacking energy: -127.213
Base-Backbone interact. energy: -0.047
local terms energy: -138.689756
where:
bonds (distance) C4'-P energy: -23.107
bonds (distance) P-C4' energy: -24.650
flat angles C4'-P-C4' energy: -30.029
flat angles P-C4'-P energy: -21.023
tors. eta vs tors. theta energy: -39.881
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -411.928953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.928953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.628866 (E_RNA)
where:
Base-Base interactions energy: -298.667
where: short stacking energy: -105.882
Base-Backbone interact. energy: -0.134
local terms energy: -117.828185
where:
bonds (distance) C4'-P energy: -24.801
bonds (distance) P-C4' energy: -25.665
flat angles C4'-P-C4' energy: -21.266
flat angles P-C4'-P energy: -17.288
tors. eta vs tors. theta energy: -28.808
Dist. restrs. and SS energy: 4.700 (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: 3
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -552.758403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.758403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.005687 (E_RNA)
where:
Base-Base interactions energy: -390.998
where: short stacking energy: -155.220
Base-Backbone interact. energy: -0.108
local terms energy: -161.899319
where:
bonds (distance) C4'-P energy: -28.746
bonds (distance) P-C4' energy: -27.450
flat angles C4'-P-C4' energy: -32.965
flat angles P-C4'-P energy: -24.402
tors. eta vs tors. theta energy: -48.336
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -546.380664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.380664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.616333 (E_RNA)
where:
Base-Base interactions energy: -382.214
where: short stacking energy: -148.734
Base-Backbone interact. energy: -0.190
local terms energy: -164.212343
where:
bonds (distance) C4'-P energy: -32.034
bonds (distance) P-C4' energy: -30.901
flat angles C4'-P-C4' energy: -33.768
flat angles P-C4'-P energy: -21.696
tors. eta vs tors. theta energy: -45.813
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: 3, replica: 9
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -541.282938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.282938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.818043 (E_RNA)
where:
Base-Base interactions energy: -382.095
where: short stacking energy: -145.600
Base-Backbone interact. energy: -0.609
local terms energy: -159.113941
where:
bonds (distance) C4'-P energy: -25.667
bonds (distance) P-C4' energy: -32.859
flat angles C4'-P-C4' energy: -29.425
flat angles P-C4'-P energy: -23.921
tors. eta vs tors. theta energy: -47.242
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: 4, replica: 10
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -534.778980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.778980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.025493 (E_RNA)
where:
Base-Base interactions energy: -386.265
where: short stacking energy: -147.320
Base-Backbone interact. energy: -0.001
local terms energy: -148.759123
where:
bonds (distance) C4'-P energy: -28.838
bonds (distance) P-C4' energy: -27.289
flat angles C4'-P-C4' energy: -28.096
flat angles P-C4'-P energy: -20.528
tors. eta vs tors. theta energy: -44.008
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: 5, replica: 1
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -520.564134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.564134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.807612 (E_RNA)
where:
Base-Base interactions energy: -364.573
where: short stacking energy: -136.190
Base-Backbone interact. energy: -0.048
local terms energy: -156.187137
where:
bonds (distance) C4'-P energy: -26.123
bonds (distance) P-C4' energy: -31.558
flat angles C4'-P-C4' energy: -30.174
flat angles P-C4'-P energy: -26.563
tors. eta vs tors. theta energy: -41.769
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: 5
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -508.503115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.503115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.630481 (E_RNA)
where:
Base-Base interactions energy: -360.748
where: short stacking energy: -137.939
Base-Backbone interact. energy: -0.232
local terms energy: -148.291499
where:
bonds (distance) C4'-P energy: -21.056
bonds (distance) P-C4' energy: -25.957
flat angles C4'-P-C4' energy: -33.702
flat angles P-C4'-P energy: -23.726
tors. eta vs tors. theta energy: -43.850
Dist. restrs. and SS energy: 0.127 (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: 7
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -509.411353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.411353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.602125 (E_RNA)
where:
Base-Base interactions energy: -370.709
where: short stacking energy: -142.260
Base-Backbone interact. energy: -0.016
local terms energy: -138.877188
where:
bonds (distance) C4'-P energy: -26.155
bonds (distance) P-C4' energy: -17.447
flat angles C4'-P-C4' energy: -27.497
flat angles P-C4'-P energy: -23.685
tors. eta vs tors. theta energy: -44.093
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: 8, replica: 6
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -469.404433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.404433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.195521 (E_RNA)
where:
Base-Base interactions energy: -342.842
where: short stacking energy: -126.165
Base-Backbone interact. energy: -0.187
local terms energy: -131.910493
where:
bonds (distance) C4'-P energy: -20.926
bonds (distance) P-C4' energy: -23.608
flat angles C4'-P-C4' energy: -26.834
flat angles P-C4'-P energy: -25.395
tors. eta vs tors. theta energy: -35.147
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.744 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -429.180380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.180380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.145609 (E_RNA)
where:
Base-Base interactions energy: -302.147
where: short stacking energy: -117.738
Base-Backbone interact. energy: -0.036
local terms energy: -130.962377
where:
bonds (distance) C4'-P energy: -23.587
bonds (distance) P-C4' energy: -32.179
flat angles C4'-P-C4' energy: -26.245
flat angles P-C4'-P energy: -15.004
tors. eta vs tors. theta energy: -33.947
Dist. restrs. and SS energy: 3.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -478.106324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.106324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.810571 (E_RNA)
where:
Base-Base interactions energy: -347.874
where: short stacking energy: -132.435
Base-Backbone interact. energy: -0.021
local terms energy: -130.915339
where:
bonds (distance) C4'-P energy: -18.439
bonds (distance) P-C4' energy: -23.244
flat angles C4'-P-C4' energy: -28.092
flat angles P-C4'-P energy: -20.316
tors. eta vs tors. theta energy: -40.824
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: 1, replica: 3
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -553.563048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.563048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.861108 (E_RNA)
where:
Base-Base interactions energy: -390.269
where: short stacking energy: -150.746
Base-Backbone interact. energy: -0.632
local terms energy: -163.083345
where:
bonds (distance) C4'-P energy: -29.997
bonds (distance) P-C4' energy: -26.114
flat angles C4'-P-C4' energy: -32.072
flat angles P-C4'-P energy: -26.941
tors. eta vs tors. theta energy: -47.958
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -551.560059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.560059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.633697 (E_RNA)
where:
Base-Base interactions energy: -397.826
where: short stacking energy: -152.595
Base-Backbone interact. energy: -0.009
local terms energy: -154.217210
where:
bonds (distance) C4'-P energy: -24.908
bonds (distance) P-C4' energy: -27.953
flat angles C4'-P-C4' energy: -29.904
flat angles P-C4'-P energy: -24.919
tors. eta vs tors. theta energy: -46.534
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -540.234557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.234557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.289282 (E_RNA)
where:
Base-Base interactions energy: -390.270
where: short stacking energy: -151.634
Base-Backbone interact. energy: -0.006
local terms energy: -151.641331
where:
bonds (distance) C4'-P energy: -26.487
bonds (distance) P-C4' energy: -25.240
flat angles C4'-P-C4' energy: -32.199
flat angles P-C4'-P energy: -20.340
tors. eta vs tors. theta energy: -47.375
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -525.971428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.971428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.180509 (E_RNA)
where:
Base-Base interactions energy: -377.220
where: short stacking energy: -142.830
Base-Backbone interact. energy: -0.002
local terms energy: -149.187927
where:
bonds (distance) C4'-P energy: -26.978
bonds (distance) P-C4' energy: -26.684
flat angles C4'-P-C4' energy: -29.208
flat angles P-C4'-P energy: -19.961
tors. eta vs tors. theta energy: -46.357
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -534.915009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.915009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.106845 (E_RNA)
where:
Base-Base interactions energy: -377.237
where: short stacking energy: -142.073
Base-Backbone interact. energy: -0.007
local terms energy: -157.862952
where:
bonds (distance) C4'-P energy: -29.902
bonds (distance) P-C4' energy: -25.984
flat angles C4'-P-C4' energy: -32.345
flat angles P-C4'-P energy: -22.018
tors. eta vs tors. theta energy: -47.614
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -520.169283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.169283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.373152 (E_RNA)
where:
Base-Base interactions energy: -378.190
where: short stacking energy: -145.163
Base-Backbone interact. energy: -0.016
local terms energy: -142.167277
where:
bonds (distance) C4'-P energy: -18.754
bonds (distance) P-C4' energy: -21.965
flat angles C4'-P-C4' energy: -34.238
flat angles P-C4'-P energy: -21.756
tors. eta vs tors. theta energy: -45.455
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: 5
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -506.040696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.040696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.288389 (E_RNA)
where:
Base-Base interactions energy: -372.787
where: short stacking energy: -143.448
Base-Backbone interact. energy: -0.006
local terms energy: -133.996558
where:
bonds (distance) C4'-P energy: -24.771
bonds (distance) P-C4' energy: -16.601
flat angles C4'-P-C4' energy: -27.796
flat angles P-C4'-P energy: -22.388
tors. eta vs tors. theta energy: -42.442
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -425.775907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.775907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.508410 (E_RNA)
where:
Base-Base interactions energy: -311.387
where: short stacking energy: -111.279
Base-Backbone interact. energy: 2.116
local terms energy: -117.236906
where:
bonds (distance) C4'-P energy: -27.940
bonds (distance) P-C4' energy: -22.124
flat angles C4'-P-C4' energy: -24.561
flat angles P-C4'-P energy: -10.319
tors. eta vs tors. theta energy: -32.292
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: 9, replica: 6
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -467.363668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.363668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.824567 (E_RNA)
where:
Base-Base interactions energy: -335.657
where: short stacking energy: -116.235
Base-Backbone interact. energy: 0.496
local terms energy: -132.663772
where:
bonds (distance) C4'-P energy: -24.958
bonds (distance) P-C4' energy: -21.045
flat angles C4'-P-C4' energy: -24.326
flat angles P-C4'-P energy: -20.029
tors. eta vs tors. theta energy: -42.305
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: 10, replica: 4
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -456.093690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.093690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.541009 (E_RNA)
where:
Base-Base interactions energy: -326.706
where: short stacking energy: -122.318
Base-Backbone interact. energy: -0.123
local terms energy: -129.712308
where:
bonds (distance) C4'-P energy: -18.639
bonds (distance) P-C4' energy: -19.980
flat angles C4'-P-C4' energy: -28.959
flat angles P-C4'-P energy: -21.254
tors. eta vs tors. theta energy: -40.880
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: 1, replica: 8
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -555.603562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.603562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.996108 (E_RNA)
where:
Base-Base interactions energy: -391.510
where: short stacking energy: -149.178
Base-Backbone interact. energy: -0.410
local terms energy: -164.076679
where:
bonds (distance) C4'-P energy: -27.418
bonds (distance) P-C4' energy: -28.908
flat angles C4'-P-C4' energy: -32.776
flat angles P-C4'-P energy: -25.216
tors. eta vs tors. theta energy: -49.758
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -551.771301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.771301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.846646 (E_RNA)
where:
Base-Base interactions energy: -396.567
where: short stacking energy: -154.905
Base-Backbone interact. energy: -0.072
local terms energy: -155.208473
where:
bonds (distance) C4'-P energy: -24.849
bonds (distance) P-C4' energy: -30.148
flat angles C4'-P-C4' energy: -27.087
flat angles P-C4'-P energy: -25.931
tors. eta vs tors. theta energy: -47.194
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -543.053686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.053686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.240383 (E_RNA)
where:
Base-Base interactions energy: -379.998
where: short stacking energy: -147.640
Base-Backbone interact. energy: -0.627
local terms energy: -162.615304
where:
bonds (distance) C4'-P energy: -29.791
bonds (distance) P-C4' energy: -32.122
flat angles C4'-P-C4' energy: -32.370
flat angles P-C4'-P energy: -24.302
tors. eta vs tors. theta energy: -44.030
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: 9
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -536.777740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.777740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.170293 (E_RNA)
where:
Base-Base interactions energy: -376.926
where: short stacking energy: -149.398
Base-Backbone interact. energy: -0.162
local terms energy: -160.083051
where:
bonds (distance) C4'-P energy: -29.807
bonds (distance) P-C4' energy: -25.451
flat angles C4'-P-C4' energy: -32.425
flat angles P-C4'-P energy: -25.614
tors. eta vs tors. theta energy: -46.787
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: 7
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -513.782433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.782433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.054192 (E_RNA)
where:
Base-Base interactions energy: -370.042
where: short stacking energy: -136.697
Base-Backbone interact. energy: -0.026
local terms energy: -143.985921
where:
bonds (distance) C4'-P energy: -28.532
bonds (distance) P-C4' energy: -26.131
flat angles C4'-P-C4' energy: -28.365
flat angles P-C4'-P energy: -20.318
tors. eta vs tors. theta energy: -40.639
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: 6, replica: 10
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -523.013804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.013804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.523442 (E_RNA)
where:
Base-Base interactions energy: -378.758
where: short stacking energy: -151.827
Base-Backbone interact. energy: -0.002
local terms energy: -144.763808
where:
bonds (distance) C4'-P energy: -24.102
bonds (distance) P-C4' energy: -21.955
flat angles C4'-P-C4' energy: -31.162
flat angles P-C4'-P energy: -21.309
tors. eta vs tors. theta energy: -46.235
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: 5
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -501.906335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.906335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.369025 (E_RNA)
where:
Base-Base interactions energy: -365.567
where: short stacking energy: -140.854
Base-Backbone interact. energy: -0.678
local terms energy: -136.188438
where:
bonds (distance) C4'-P energy: -22.228
bonds (distance) P-C4' energy: -31.935
flat angles C4'-P-C4' energy: -21.884
flat angles P-C4'-P energy: -21.170
tors. eta vs tors. theta energy: -38.971
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -436.442352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.442352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.815908 (E_RNA)
where:
Base-Base interactions energy: -311.326
where: short stacking energy: -110.593
Base-Backbone interact. energy: -0.792
local terms energy: -124.697444
where:
bonds (distance) C4'-P energy: -21.601
bonds (distance) P-C4' energy: -34.181
flat angles C4'-P-C4' energy: -26.721
flat angles P-C4'-P energy: -10.528
tors. eta vs tors. theta energy: -31.665
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: 6
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -476.982139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.982139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.172382 (E_RNA)
where:
Base-Base interactions energy: -354.114
where: short stacking energy: -137.840
Base-Backbone interact. energy: 1.347
local terms energy: -124.405634
where:
bonds (distance) C4'-P energy: -22.173
bonds (distance) P-C4' energy: -20.211
flat angles C4'-P-C4' energy: -21.794
flat angles P-C4'-P energy: -16.703
tors. eta vs tors. theta energy: -43.524
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: 10, replica: 4
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -481.695041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.695041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.408050 (E_RNA)
where:
Base-Base interactions energy: -354.474
where: short stacking energy: -131.410
Base-Backbone interact. energy: -0.903
local terms energy: -127.031009
where:
bonds (distance) C4'-P energy: -20.805
bonds (distance) P-C4' energy: -27.384
flat angles C4'-P-C4' energy: -25.648
flat angles P-C4'-P energy: -12.552
tors. eta vs tors. theta energy: -40.642
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -551.551534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.551534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.598597 (E_RNA)
where:
Base-Base interactions energy: -392.476
where: short stacking energy: -152.926
Base-Backbone interact. energy: -0.002
local terms energy: -159.120777
where:
bonds (distance) C4'-P energy: -25.822
bonds (distance) P-C4' energy: -29.512
flat angles C4'-P-C4' energy: -31.752
flat angles P-C4'-P energy: -24.008
tors. eta vs tors. theta energy: -48.027
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -549.273947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.273947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.743779 (E_RNA)
where:
Base-Base interactions energy: -387.134
where: short stacking energy: -154.543
Base-Backbone interact. energy: -0.122
local terms energy: -163.100977
where:
bonds (distance) C4'-P energy: -28.255
bonds (distance) P-C4' energy: -30.340
flat angles C4'-P-C4' energy: -30.688
flat angles P-C4'-P energy: -25.459
tors. eta vs tors. theta energy: -48.359
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -551.030675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.030675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.315241 (E_RNA)
where:
Base-Base interactions energy: -389.034
where: short stacking energy: -150.649
Base-Backbone interact. energy: -0.006
local terms energy: -162.275239
where:
bonds (distance) C4'-P energy: -31.713
bonds (distance) P-C4' energy: -25.664
flat angles C4'-P-C4' energy: -33.982
flat angles P-C4'-P energy: -24.256
tors. eta vs tors. theta energy: -46.660
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: 9
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -528.323092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.323092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.730070 (E_RNA)
where:
Base-Base interactions energy: -371.639
where: short stacking energy: -144.203
Base-Backbone interact. energy: -0.083
local terms energy: -157.171636
where:
bonds (distance) C4'-P energy: -28.198
bonds (distance) P-C4' energy: -27.110
flat angles C4'-P-C4' energy: -32.687
flat angles P-C4'-P energy: -22.624
tors. eta vs tors. theta energy: -46.553
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -522.704028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.704028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.821959 (E_RNA)
where:
Base-Base interactions energy: -370.175
where: short stacking energy: -135.617
Base-Backbone interact. energy: -0.006
local terms energy: -152.640177
where:
bonds (distance) C4'-P energy: -26.069
bonds (distance) P-C4' energy: -27.916
flat angles C4'-P-C4' energy: -32.389
flat angles P-C4'-P energy: -19.934
tors. eta vs tors. theta energy: -46.333
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: 6, replica: 5
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -511.538990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.538990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.886912 (E_RNA)
where:
Base-Base interactions energy: -373.615
where: short stacking energy: -139.540
Base-Backbone interact. energy: -0.604
local terms energy: -137.667820
where:
bonds (distance) C4'-P energy: -20.996
bonds (distance) P-C4' energy: -29.350
flat angles C4'-P-C4' energy: -31.104
flat angles P-C4'-P energy: -9.466
tors. eta vs tors. theta energy: -46.752
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: 10
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -508.673543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.673543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.319658 (E_RNA)
where:
Base-Base interactions energy: -367.486
where: short stacking energy: -136.369
Base-Backbone interact. energy: -0.283
local terms energy: -141.551166
where:
bonds (distance) C4'-P energy: -24.111
bonds (distance) P-C4' energy: -24.915
flat angles C4'-P-C4' energy: -30.388
flat angles P-C4'-P energy: -20.078
tors. eta vs tors. theta energy: -42.060
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: 8, replica: 6
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -488.172330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.172330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.456198 (E_RNA)
where:
Base-Base interactions energy: -356.612
where: short stacking energy: -132.089
Base-Backbone interact. energy: -0.037
local terms energy: -131.807752
where:
bonds (distance) C4'-P energy: -26.801
bonds (distance) P-C4' energy: -19.523
flat angles C4'-P-C4' energy: -30.062
flat angles P-C4'-P energy: -16.612
tors. eta vs tors. theta energy: -38.809
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: 9, replica: 2
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -435.881360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.881360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.595429 (E_RNA)
where:
Base-Base interactions energy: -317.301
where: short stacking energy: -104.652
Base-Backbone interact. energy: -1.170
local terms energy: -118.124257
where:
bonds (distance) C4'-P energy: -18.941
bonds (distance) P-C4' energy: -25.312
flat angles C4'-P-C4' energy: -25.394
flat angles P-C4'-P energy: -14.032
tors. eta vs tors. theta energy: -34.446
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: 4
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -461.996881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.996881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.667604 (E_RNA)
where:
Base-Base interactions energy: -329.987
where: short stacking energy: -123.483
Base-Backbone interact. energy: -0.022
local terms energy: -132.658253
where:
bonds (distance) C4'-P energy: -24.098
bonds (distance) P-C4' energy: -25.520
flat angles C4'-P-C4' energy: -25.313
flat angles P-C4'-P energy: -19.320
tors. eta vs tors. theta energy: -38.407
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: 1, replica: 3
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -559.528946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.528946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.589722 (E_RNA)
where:
Base-Base interactions energy: -401.128
where: short stacking energy: -152.755
Base-Backbone interact. energy: -0.237
local terms energy: -158.225223
where:
bonds (distance) C4'-P energy: -29.374
bonds (distance) P-C4' energy: -25.371
flat angles C4'-P-C4' energy: -33.444
flat angles P-C4'-P energy: -21.924
tors. eta vs tors. theta energy: -48.113
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -554.329970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.329970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.042838 (E_RNA)
where:
Base-Base interactions energy: -390.181
where: short stacking energy: -152.746
Base-Backbone interact. energy: -0.333
local terms energy: -164.529679
where:
bonds (distance) C4'-P energy: -26.055
bonds (distance) P-C4' energy: -32.708
flat angles C4'-P-C4' energy: -33.280
flat angles P-C4'-P energy: -24.307
tors. eta vs tors. theta energy: -48.179
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -537.965070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.965070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.444704 (E_RNA)
where:
Base-Base interactions energy: -379.239
where: short stacking energy: -146.964
Base-Backbone interact. energy: -0.001
local terms energy: -159.205180
where:
bonds (distance) C4'-P energy: -23.632
bonds (distance) P-C4' energy: -31.742
flat angles C4'-P-C4' energy: -32.903
flat angles P-C4'-P energy: -23.499
tors. eta vs tors. theta energy: -47.430
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -529.908338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.908338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.230378 (E_RNA)
where:
Base-Base interactions energy: -377.694
where: short stacking energy: -144.050
Base-Backbone interact. energy: 0.545
local terms energy: -153.193375
where:
bonds (distance) C4'-P energy: -24.358
bonds (distance) P-C4' energy: -31.881
flat angles C4'-P-C4' energy: -29.830
flat angles P-C4'-P energy: -16.820
tors. eta vs tors. theta energy: -50.305
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -528.495798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.495798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.124522 (E_RNA)
where:
Base-Base interactions energy: -384.121
where: short stacking energy: -139.964
Base-Backbone interact. energy: -0.014
local terms energy: -144.989100
where:
bonds (distance) C4'-P energy: -26.437
bonds (distance) P-C4' energy: -24.787
flat angles C4'-P-C4' energy: -31.536
flat angles P-C4'-P energy: -16.149
tors. eta vs tors. theta energy: -46.080
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: 5
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -515.366213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.366213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.557458 (E_RNA)
where:
Base-Base interactions energy: -373.531
where: short stacking energy: -141.636
Base-Backbone interact. energy: -0.007
local terms energy: -142.019580
where:
bonds (distance) C4'-P energy: -21.102
bonds (distance) P-C4' energy: -22.483
flat angles C4'-P-C4' energy: -29.296
flat angles P-C4'-P energy: -25.643
tors. eta vs tors. theta energy: -43.495
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: 7, replica: 6
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -490.605807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.605807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.114644 (E_RNA)
where:
Base-Base interactions energy: -364.365
where: short stacking energy: -140.962
Base-Backbone interact. energy: 3.594
local terms energy: -130.343971
where:
bonds (distance) C4'-P energy: -18.186
bonds (distance) P-C4' energy: -27.679
flat angles C4'-P-C4' energy: -24.865
flat angles P-C4'-P energy: -17.725
tors. eta vs tors. theta energy: -41.889
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: 10
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -500.101267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.101267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.368241 (E_RNA)
where:
Base-Base interactions energy: -353.189
where: short stacking energy: -135.628
Base-Backbone interact. energy: -0.004
local terms energy: -147.174735
where:
bonds (distance) C4'-P energy: -21.294
bonds (distance) P-C4' energy: -28.798
flat angles C4'-P-C4' energy: -29.377
flat angles P-C4'-P energy: -25.177
tors. eta vs tors. theta energy: -42.528
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: 9, replica: 4
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -477.854303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.854303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.810427 (E_RNA)
where:
Base-Base interactions energy: -344.048
where: short stacking energy: -131.725
Base-Backbone interact. energy: -0.229
local terms energy: -137.533145
where:
bonds (distance) C4'-P energy: -24.704
bonds (distance) P-C4' energy: -19.143
flat angles C4'-P-C4' energy: -30.226
flat angles P-C4'-P energy: -22.476
tors. eta vs tors. theta energy: -40.984
Dist. restrs. and SS energy: 3.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -427.344810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.344810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.594611 (E_RNA)
where:
Base-Base interactions energy: -321.776
where: short stacking energy: -110.544
Base-Backbone interact. energy: -0.316
local terms energy: -105.502808
where:
bonds (distance) C4'-P energy: -16.867
bonds (distance) P-C4' energy: -24.845
flat angles C4'-P-C4' energy: -22.544
flat angles P-C4'-P energy: -18.612
tors. eta vs tors. theta energy: -22.636
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: 3
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -558.871039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.871039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.129961 (E_RNA)
where:
Base-Base interactions energy: -396.785
where: short stacking energy: -153.388
Base-Backbone interact. energy: -0.022
local terms energy: -162.323161
where:
bonds (distance) C4'-P energy: -25.617
bonds (distance) P-C4' energy: -28.197
flat angles C4'-P-C4' energy: -34.573
flat angles P-C4'-P energy: -26.215
tors. eta vs tors. theta energy: -47.720
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: 2, replica: 8
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -557.606983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.606983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.829581 (E_RNA)
where:
Base-Base interactions energy: -390.499
where: short stacking energy: -153.844
Base-Backbone interact. energy: -0.122
local terms energy: -167.208422
where:
bonds (distance) C4'-P energy: -28.694
bonds (distance) P-C4' energy: -33.587
flat angles C4'-P-C4' energy: -32.383
flat angles P-C4'-P energy: -23.439
tors. eta vs tors. theta energy: -49.105
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: 1
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -535.524569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.524569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.684342 (E_RNA)
where:
Base-Base interactions energy: -378.182
where: short stacking energy: -148.324
Base-Backbone interact. energy: -0.508
local terms energy: -156.994619
where:
bonds (distance) C4'-P energy: -21.712
bonds (distance) P-C4' energy: -25.261
flat angles C4'-P-C4' energy: -35.765
flat angles P-C4'-P energy: -24.721
tors. eta vs tors. theta energy: -49.536
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: 7
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -530.385756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.385756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.392648 (E_RNA)
where:
Base-Base interactions energy: -386.590
where: short stacking energy: -145.437
Base-Backbone interact. energy: -0.768
local terms energy: -143.035015
where:
bonds (distance) C4'-P energy: -23.143
bonds (distance) P-C4' energy: -25.516
flat angles C4'-P-C4' energy: -29.817
flat angles P-C4'-P energy: -17.693
tors. eta vs tors. theta energy: -46.866
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -522.520892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.520892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.652843 (E_RNA)
where:
Base-Base interactions energy: -374.311
where: short stacking energy: -139.507
Base-Backbone interact. energy: -0.003
local terms energy: -148.339239
where:
bonds (distance) C4'-P energy: -25.981
bonds (distance) P-C4' energy: -21.407
flat angles C4'-P-C4' energy: -31.206
flat angles P-C4'-P energy: -23.372
tors. eta vs tors. theta energy: -46.373
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: 6, replica: 5
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -518.379465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.379465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.768483 (E_RNA)
where:
Base-Base interactions energy: -366.338
where: short stacking energy: -131.567
Base-Backbone interact. energy: -0.012
local terms energy: -152.418624
where:
bonds (distance) C4'-P energy: -28.694
bonds (distance) P-C4' energy: -33.013
flat angles C4'-P-C4' energy: -25.988
flat angles P-C4'-P energy: -18.812
tors. eta vs tors. theta energy: -45.911
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: 6
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -506.122284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.122284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.508484 (E_RNA)
where:
Base-Base interactions energy: -358.366
where: short stacking energy: -135.974
Base-Backbone interact. energy: -0.002
local terms energy: -148.140279
where:
bonds (distance) C4'-P energy: -23.381
bonds (distance) P-C4' energy: -28.645
flat angles C4'-P-C4' energy: -31.659
flat angles P-C4'-P energy: -21.198
tors. eta vs tors. theta energy: -43.257
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: 8, replica: 4
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -489.912608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.912608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.070243 (E_RNA)
where:
Base-Base interactions energy: -360.075
where: short stacking energy: -139.700
Base-Backbone interact. energy: -0.010
local terms energy: -129.985199
where:
bonds (distance) C4'-P energy: -23.466
bonds (distance) P-C4' energy: -20.617
flat angles C4'-P-C4' energy: -23.627
flat angles P-C4'-P energy: -19.406
tors. eta vs tors. theta energy: -42.868
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -483.121110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.121110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.721106 (E_RNA)
where:
Base-Base interactions energy: -348.355
where: short stacking energy: -131.864
Base-Backbone interact. energy: -0.101
local terms energy: -135.264687
where:
bonds (distance) C4'-P energy: -12.376
bonds (distance) P-C4' energy: -29.343
flat angles C4'-P-C4' energy: -29.117
flat angles P-C4'-P energy: -23.104
tors. eta vs tors. theta energy: -41.325
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: 10, replica: 2
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -412.379514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.379514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.808427 (E_RNA)
where:
Base-Base interactions energy: -294.159
where: short stacking energy: -103.896
Base-Backbone interact. energy: 0.165
local terms energy: -126.815149
where:
bonds (distance) C4'-P energy: -22.892
bonds (distance) P-C4' energy: -27.956
flat angles C4'-P-C4' energy: -30.149
flat angles P-C4'-P energy: -14.471
tors. eta vs tors. theta energy: -31.347
Dist. restrs. and SS energy: 8.429 (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: 8
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -563.728633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.728633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.961093 (E_RNA)
where:
Base-Base interactions energy: -398.378
where: short stacking energy: -163.208
Base-Backbone interact. energy: -0.005
local terms energy: -166.529298
where:
bonds (distance) C4'-P energy: -27.468
bonds (distance) P-C4' energy: -30.785
flat angles C4'-P-C4' energy: -35.148
flat angles P-C4'-P energy: -23.320
tors. eta vs tors. theta energy: -49.808
Dist. restrs. and SS energy: 0.232 (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: 3
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -560.793844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.793844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.940180 (E_RNA)
where:
Base-Base interactions energy: -399.665
where: short stacking energy: -153.158
Base-Backbone interact. energy: -0.159
local terms energy: -161.117071
where:
bonds (distance) C4'-P energy: -24.400
bonds (distance) P-C4' energy: -26.284
flat angles C4'-P-C4' energy: -35.542
flat angles P-C4'-P energy: -24.259
tors. eta vs tors. theta energy: -50.633
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: 3, replica: 7
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -539.045452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.045452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.143296 (E_RNA)
where:
Base-Base interactions energy: -391.055
where: short stacking energy: -149.356
Base-Backbone interact. energy: -0.003
local terms energy: -148.190038
where:
bonds (distance) C4'-P energy: -23.254
bonds (distance) P-C4' energy: -26.598
flat angles C4'-P-C4' energy: -29.052
flat angles P-C4'-P energy: -21.238
tors. eta vs tors. theta energy: -48.049
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -536.362406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.362406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.486475 (E_RNA)
where:
Base-Base interactions energy: -384.320
where: short stacking energy: -149.834
Base-Backbone interact. energy: -0.003
local terms energy: -152.164140
where:
bonds (distance) C4'-P energy: -22.536
bonds (distance) P-C4' energy: -28.959
flat angles C4'-P-C4' energy: -30.677
flat angles P-C4'-P energy: -25.179
tors. eta vs tors. theta energy: -44.814
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: 5, replica: 5
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -517.441019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.441019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.059099 (E_RNA)
where:
Base-Base interactions energy: -372.715
where: short stacking energy: -136.014
Base-Backbone interact. energy: -0.019
local terms energy: -145.324782
where:
bonds (distance) C4'-P energy: -28.171
bonds (distance) P-C4' energy: -21.604
flat angles C4'-P-C4' energy: -30.636
flat angles P-C4'-P energy: -22.707
tors. eta vs tors. theta energy: -42.206
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 488
Temperature: 1.150000
Total energy: -517.398978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.398978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.607012 (E_RNA)
where:
Base-Base interactions energy: -371.078
where: short stacking energy: -143.877
Base-Backbone interact. energy: -0.440
local terms energy: -146.089039
where:
bonds (distance) C4'-P energy: -20.315
bonds (distance) P-C4' energy: -31.487
flat angles C4'-P-C4' energy: -26.840
flat angles P-C4'-P energy: -19.640
tors. eta vs tors. theta energy: -47.806
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: 6
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -501.257494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.257494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.116145 (E_RNA)
where:
Base-Base interactions energy: -353.817
where: short stacking energy: -129.585
Base-Backbone interact. energy: 0.583
local terms energy: -148.882196
where:
bonds (distance) C4'-P energy: -22.657
bonds (distance) P-C4' energy: -31.196
flat angles C4'-P-C4' energy: -31.644
flat angles P-C4'-P energy: -24.672
tors. eta vs tors. theta energy: -38.713
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -492.546683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.546683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.732945 (E_RNA)
where:
Base-Base interactions energy: -356.095
where: short stacking energy: -126.981
Base-Backbone interact. energy: -0.191
local terms energy: -136.447264
where:
bonds (distance) C4'-P energy: -27.232
bonds (distance) P-C4' energy: -20.650
flat angles C4'-P-C4' energy: -29.399
flat angles P-C4'-P energy: -17.425
tors. eta vs tors. theta energy: -41.741
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: 9, replica: 10
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -495.323340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.323340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.536415 (E_RNA)
where:
Base-Base interactions energy: -353.866
where: short stacking energy: -124.198
Base-Backbone interact. energy: 0.622
local terms energy: -142.292829
where:
bonds (distance) C4'-P energy: -18.699
bonds (distance) P-C4' energy: -31.410
flat angles C4'-P-C4' energy: -28.878
flat angles P-C4'-P energy: -22.643
tors. eta vs tors. theta energy: -40.663
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: 10, replica: 2
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -423.851308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.851308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.924223 (E_RNA)
where:
Base-Base interactions energy: -306.603
where: short stacking energy: -106.301
Base-Backbone interact. energy: 0.470
local terms energy: -123.791148
where:
bonds (distance) C4'-P energy: -21.768
bonds (distance) P-C4' energy: -24.952
flat angles C4'-P-C4' energy: -28.913
flat angles P-C4'-P energy: -18.013
tors. eta vs tors. theta energy: -30.146
Dist. restrs. and SS energy: 6.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -561.269434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.269434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.516877 (E_RNA)
where:
Base-Base interactions energy: -390.060
where: short stacking energy: -148.788
Base-Backbone interact. energy: -0.156
local terms energy: -171.301313
where:
bonds (distance) C4'-P energy: -31.715
bonds (distance) P-C4' energy: -31.112
flat angles C4'-P-C4' energy: -36.911
flat angles P-C4'-P energy: -25.332
tors. eta vs tors. theta energy: -46.232
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -552.318037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.318037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.502198 (E_RNA)
where:
Base-Base interactions energy: -398.152
where: short stacking energy: -157.371
Base-Backbone interact. energy: -0.012
local terms energy: -154.337802
where:
bonds (distance) C4'-P energy: -24.293
bonds (distance) P-C4' energy: -24.702
flat angles C4'-P-C4' energy: -34.438
flat angles P-C4'-P energy: -20.918
tors. eta vs tors. theta energy: -49.987
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: 3, replica: 7
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -543.070839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.070839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.308017 (E_RNA)
where:
Base-Base interactions energy: -386.669
where: short stacking energy: -151.975
Base-Backbone interact. energy: -0.014
local terms energy: -156.624995
where:
bonds (distance) C4'-P energy: -29.481
bonds (distance) P-C4' energy: -28.209
flat angles C4'-P-C4' energy: -31.184
flat angles P-C4'-P energy: -21.647
tors. eta vs tors. theta energy: -46.104
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: 5
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -536.552663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.552663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.707691 (E_RNA)
where:
Base-Base interactions energy: -383.836
where: short stacking energy: -151.522
Base-Backbone interact. energy: -0.161
local terms energy: -153.557876
where:
bonds (distance) C4'-P energy: -23.980
bonds (distance) P-C4' energy: -28.506
flat angles C4'-P-C4' energy: -34.331
flat angles P-C4'-P energy: -19.080
tors. eta vs tors. theta energy: -47.661
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -528.306354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.306354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.484529 (E_RNA)
where:
Base-Base interactions energy: -379.929
where: short stacking energy: -140.416
Base-Backbone interact. energy: -0.001
local terms energy: -148.553874
where:
bonds (distance) C4'-P energy: -26.145
bonds (distance) P-C4' energy: -20.215
flat angles C4'-P-C4' energy: -30.475
flat angles P-C4'-P energy: -26.471
tors. eta vs tors. theta energy: -45.248
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: 6, replica: 6
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -514.374786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.374786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.138402 (E_RNA)
where:
Base-Base interactions energy: -365.671
where: short stacking energy: -140.885
Base-Backbone interact. energy: -0.282
local terms energy: -149.185388
where:
bonds (distance) C4'-P energy: -26.921
bonds (distance) P-C4' energy: -25.469
flat angles C4'-P-C4' energy: -29.228
flat angles P-C4'-P energy: -20.402
tors. eta vs tors. theta energy: -47.166
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: 9
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -509.157320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.157320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.612036 (E_RNA)
where:
Base-Base interactions energy: -367.837
where: short stacking energy: -142.675
Base-Backbone interact. energy: -0.020
local terms energy: -141.755025
where:
bonds (distance) C4'-P energy: -22.715
bonds (distance) P-C4' energy: -22.600
flat angles C4'-P-C4' energy: -26.599
flat angles P-C4'-P energy: -22.524
tors. eta vs tors. theta energy: -47.318
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -511.648641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.648641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.435883 (E_RNA)
where:
Base-Base interactions energy: -374.638
where: short stacking energy: -145.356
Base-Backbone interact. energy: -0.195
local terms energy: -137.603461
where:
bonds (distance) C4'-P energy: -21.673
bonds (distance) P-C4' energy: -25.284
flat angles C4'-P-C4' energy: -28.548
flat angles P-C4'-P energy: -15.260
tors. eta vs tors. theta energy: -46.839
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: 4
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -492.543681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.543681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.236923 (E_RNA)
where:
Base-Base interactions energy: -351.788
where: short stacking energy: -130.397
Base-Backbone interact. energy: -0.120
local terms energy: -141.328871
where:
bonds (distance) C4'-P energy: -30.750
bonds (distance) P-C4' energy: -23.400
flat angles C4'-P-C4' energy: -28.472
flat angles P-C4'-P energy: -14.587
tors. eta vs tors. theta energy: -44.120
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: 10, replica: 2
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -438.642687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.642687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.166807 (E_RNA)
where:
Base-Base interactions energy: -313.385
where: short stacking energy: -112.255
Base-Backbone interact. energy: -0.367
local terms energy: -126.415522
where:
bonds (distance) C4'-P energy: -15.522
bonds (distance) P-C4' energy: -25.324
flat angles C4'-P-C4' energy: -28.409
flat angles P-C4'-P energy: -20.885
tors. eta vs tors. theta energy: -36.275
Dist. restrs. and SS energy: 1.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -545.889236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.889236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.096365 (E_RNA)
where:
Base-Base interactions energy: -386.061
where: short stacking energy: -144.982
Base-Backbone interact. energy: -0.050
local terms energy: -159.985811
where:
bonds (distance) C4'-P energy: -32.645
bonds (distance) P-C4' energy: -32.546
flat angles C4'-P-C4' energy: -29.680
flat angles P-C4'-P energy: -21.184
tors. eta vs tors. theta energy: -43.930
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: 8
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -554.530367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.530367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.749723 (E_RNA)
where:
Base-Base interactions energy: -389.797
where: short stacking energy: -148.898
Base-Backbone interact. energy: -0.044
local terms energy: -165.299848
where:
bonds (distance) C4'-P energy: -29.006
bonds (distance) P-C4' energy: -26.709
flat angles C4'-P-C4' energy: -35.443
flat angles P-C4'-P energy: -25.580
tors. eta vs tors. theta energy: -48.561
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -535.856508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.856508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.951380 (E_RNA)
where:
Base-Base interactions energy: -385.156
where: short stacking energy: -145.337
Base-Backbone interact. energy: -0.211
local terms energy: -150.584104
where:
bonds (distance) C4'-P energy: -25.053
bonds (distance) P-C4' energy: -26.702
flat angles C4'-P-C4' energy: -27.574
flat angles P-C4'-P energy: -21.516
tors. eta vs tors. theta energy: -49.738
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: 4, replica: 7
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -526.451925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.451925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.942631 (E_RNA)
where:
Base-Base interactions energy: -366.749
where: short stacking energy: -137.793
Base-Backbone interact. energy: -0.577
local terms energy: -159.617159
where:
bonds (distance) C4'-P energy: -28.983
bonds (distance) P-C4' energy: -27.974
flat angles C4'-P-C4' energy: -33.647
flat angles P-C4'-P energy: -23.491
tors. eta vs tors. theta energy: -45.522
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: 6
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -520.073898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.073898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.184558 (E_RNA)
where:
Base-Base interactions energy: -375.178
where: short stacking energy: -142.435
Base-Backbone interact. energy: -0.009
local terms energy: -144.997371
where:
bonds (distance) C4'-P energy: -30.515
bonds (distance) P-C4' energy: -16.154
flat angles C4'-P-C4' energy: -29.087
flat angles P-C4'-P energy: -20.966
tors. eta vs tors. theta energy: -48.276
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -519.859261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.859261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.417816 (E_RNA)
where:
Base-Base interactions energy: -373.225
where: short stacking energy: -145.665
Base-Backbone interact. energy: -0.005
local terms energy: -147.187847
where:
bonds (distance) C4'-P energy: -22.703
bonds (distance) P-C4' energy: -22.661
flat angles C4'-P-C4' energy: -31.929
flat angles P-C4'-P energy: -23.795
tors. eta vs tors. theta energy: -46.100
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -515.199390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.199390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.534307 (E_RNA)
where:
Base-Base interactions energy: -373.334
where: short stacking energy: -137.726
Base-Backbone interact. energy: -0.081
local terms energy: -142.119305
where:
bonds (distance) C4'-P energy: -20.686
bonds (distance) P-C4' energy: -28.313
flat angles C4'-P-C4' energy: -27.062
flat angles P-C4'-P energy: -21.060
tors. eta vs tors. theta energy: -44.999
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: 8, replica: 9
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -502.684645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.684645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.902625 (E_RNA)
where:
Base-Base interactions energy: -360.632
where: short stacking energy: -135.884
Base-Backbone interact. energy: -0.166
local terms energy: -142.104649
where:
bonds (distance) C4'-P energy: -12.669
bonds (distance) P-C4' energy: -27.931
flat angles C4'-P-C4' energy: -33.639
flat angles P-C4'-P energy: -22.610
tors. eta vs tors. theta energy: -45.256
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: 9, replica: 4
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -484.446838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.446838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.178120 (E_RNA)
where:
Base-Base interactions energy: -347.332
where: short stacking energy: -132.370
Base-Backbone interact. energy: -0.015
local terms energy: -137.830952
where:
bonds (distance) C4'-P energy: -23.295
bonds (distance) P-C4' energy: -26.960
flat angles C4'-P-C4' energy: -25.097
flat angles P-C4'-P energy: -16.742
tors. eta vs tors. theta energy: -45.736
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: 2
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -409.154810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.154810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.879150 (E_RNA)
where:
Base-Base interactions energy: -300.961
where: short stacking energy: -101.953
Base-Backbone interact. energy: -1.011
local terms energy: -110.907158
where:
bonds (distance) C4'-P energy: -18.868
bonds (distance) P-C4' energy: -26.658
flat angles C4'-P-C4' energy: -23.268
flat angles P-C4'-P energy: -15.176
tors. eta vs tors. theta energy: -26.938
Dist. restrs. and SS energy: 3.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -560.949881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.949881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.999675 (E_RNA)
where:
Base-Base interactions energy: -391.977
where: short stacking energy: -155.518
Base-Backbone interact. energy: -0.291
local terms energy: -168.730856
where:
bonds (distance) C4'-P energy: -29.294
bonds (distance) P-C4' energy: -29.868
flat angles C4'-P-C4' energy: -32.962
flat angles P-C4'-P energy: -28.074
tors. eta vs tors. theta energy: -48.534
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -557.184181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.184181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.522168 (E_RNA)
where:
Base-Base interactions energy: -392.306
where: short stacking energy: -156.573
Base-Backbone interact. energy: -0.124
local terms energy: -165.146556
where:
bonds (distance) C4'-P energy: -26.564
bonds (distance) P-C4' energy: -33.082
flat angles C4'-P-C4' energy: -32.929
flat angles P-C4'-P energy: -23.080
tors. eta vs tors. theta energy: -49.492
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -538.336908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.336908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.891631 (E_RNA)
where:
Base-Base interactions energy: -387.327
where: short stacking energy: -147.417
Base-Backbone interact. energy: -0.008
local terms energy: -151.557362
where:
bonds (distance) C4'-P energy: -25.324
bonds (distance) P-C4' energy: -29.619
flat angles C4'-P-C4' energy: -26.783
flat angles P-C4'-P energy: -23.890
tors. eta vs tors. theta energy: -45.941
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 491
Temperature: 1.050000
Total energy: -536.507284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.507284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.694628 (E_RNA)
where:
Base-Base interactions energy: -385.043
where: short stacking energy: -145.215
Base-Backbone interact. energy: 0.800
local terms energy: -152.451446
where:
bonds (distance) C4'-P energy: -23.440
bonds (distance) P-C4' energy: -25.404
flat angles C4'-P-C4' energy: -33.074
flat angles P-C4'-P energy: -21.393
tors. eta vs tors. theta energy: -49.140
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: 6
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -526.440549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.440549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.663799 (E_RNA)
where:
Base-Base interactions energy: -378.806
where: short stacking energy: -149.362
Base-Backbone interact. energy: -0.157
local terms energy: -147.701418
where:
bonds (distance) C4'-P energy: -21.446
bonds (distance) P-C4' energy: -28.946
flat angles C4'-P-C4' energy: -28.997
flat angles P-C4'-P energy: -20.255
tors. eta vs tors. theta energy: -48.057
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: 10
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -519.722875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.722875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.158520 (E_RNA)
where:
Base-Base interactions energy: -370.592
where: short stacking energy: -141.296
Base-Backbone interact. energy: -0.001
local terms energy: -149.565040
where:
bonds (distance) C4'-P energy: -27.742
bonds (distance) P-C4' energy: -31.231
flat angles C4'-P-C4' energy: -25.884
flat angles P-C4'-P energy: -22.157
tors. eta vs tors. theta energy: -42.550
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 491
Temperature: 1.200000
Total energy: -506.966621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.966621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.380800 (E_RNA)
where:
Base-Base interactions energy: -366.635
where: short stacking energy: -136.787
Base-Backbone interact. energy: 0.296
local terms energy: -141.041873
where:
bonds (distance) C4'-P energy: -23.490
bonds (distance) P-C4' energy: -23.677
flat angles C4'-P-C4' energy: -28.189
flat angles P-C4'-P energy: -21.147
tors. eta vs tors. theta energy: -44.539
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: 4
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -487.533765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.533765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.703921 (E_RNA)
where:
Base-Base interactions energy: -354.539
where: short stacking energy: -132.560
Base-Backbone interact. energy: -0.002
local terms energy: -133.162292
where:
bonds (distance) C4'-P energy: -16.812
bonds (distance) P-C4' energy: -24.647
flat angles C4'-P-C4' energy: -27.053
flat angles P-C4'-P energy: -19.838
tors. eta vs tors. theta energy: -44.813
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: 9, replica: 9
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -486.227297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.227297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.727480 (E_RNA)
where:
Base-Base interactions energy: -357.746
where: short stacking energy: -136.331
Base-Backbone interact. energy: -0.158
local terms energy: -129.157792
where:
bonds (distance) C4'-P energy: -23.535
bonds (distance) P-C4' energy: -22.275
flat angles C4'-P-C4' energy: -20.784
flat angles P-C4'-P energy: -18.155
tors. eta vs tors. theta energy: -44.409
Dist. restrs. and SS energy: 0.500 (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: 2
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -420.957455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.957455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.813136 (E_RNA)
where:
Base-Base interactions energy: -297.769
where: short stacking energy: -106.520
Base-Backbone interact. energy: -0.874
local terms energy: -125.170791
where:
bonds (distance) C4'-P energy: -21.485
bonds (distance) P-C4' energy: -23.964
flat angles C4'-P-C4' energy: -30.526
flat angles P-C4'-P energy: -15.805
tors. eta vs tors. theta energy: -33.392
Dist. restrs. and SS energy: 2.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -560.560628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.560628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.581622 (E_RNA)
where:
Base-Base interactions energy: -400.286
where: short stacking energy: -156.176
Base-Backbone interact. energy: -0.002
local terms energy: -160.293999
where:
bonds (distance) C4'-P energy: -30.056
bonds (distance) P-C4' energy: -24.678
flat angles C4'-P-C4' energy: -33.693
flat angles P-C4'-P energy: -23.213
tors. eta vs tors. theta energy: -48.654
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 492
Temperature: 0.950000
Total energy: -543.821142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.821142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.148534 (E_RNA)
where:
Base-Base interactions energy: -390.882
where: short stacking energy: -150.389
Base-Backbone interact. energy: -0.008
local terms energy: -153.637555
where:
bonds (distance) C4'-P energy: -28.032
bonds (distance) P-C4' energy: -30.985
flat angles C4'-P-C4' energy: -31.341
flat angles P-C4'-P energy: -17.533
tors. eta vs tors. theta energy: -45.746
Dist. restrs. and SS energy: 0.327 (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: 8
=====================================
Write number: 492
Temperature: 1.000000
Total energy: -530.573948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.573948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.774405 (E_RNA)
where:
Base-Base interactions energy: -379.972
where: short stacking energy: -146.152
Base-Backbone interact. energy: -0.062
local terms energy: -150.740316
where:
bonds (distance) C4'-P energy: -22.230
bonds (distance) P-C4' energy: -29.947
flat angles C4'-P-C4' energy: -26.685
flat angles P-C4'-P energy: -27.512
tors. eta vs tors. theta energy: -44.366
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: 4, replica: 7
=====================================
Write number: 492
Temperature: 1.050000
Total energy: -535.535269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.535269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.724293 (E_RNA)
where:
Base-Base interactions energy: -377.892
where: short stacking energy: -145.252
Base-Backbone interact. energy: -0.295
local terms energy: -157.537020
where:
bonds (distance) C4'-P energy: -28.618
bonds (distance) P-C4' energy: -25.795
flat angles C4'-P-C4' energy: -29.894
flat angles P-C4'-P energy: -26.659
tors. eta vs tors. theta energy: -46.572
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: 5, replica: 10
=====================================
Write number: 492
Temperature: 1.100000
Total energy: -525.040831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.040831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.090891 (E_RNA)
where:
Base-Base interactions energy: -380.764
where: short stacking energy: -143.093
Base-Backbone interact. energy: -0.043
local terms energy: -144.283601
where:
bonds (distance) C4'-P energy: -21.366
bonds (distance) P-C4' energy: -26.163
flat angles C4'-P-C4' energy: -27.754
flat angles P-C4'-P energy: -23.284
tors. eta vs tors. theta energy: -45.717
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 492
Temperature: 1.150000
Total energy: -521.334519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.334519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.980946 (E_RNA)
where:
Base-Base interactions energy: -368.054
where: short stacking energy: -139.390
Base-Backbone interact. energy: -0.023
local terms energy: -153.911398
where:
bonds (distance) C4'-P energy: -27.706
bonds (distance) P-C4' energy: -25.814
flat angles C4'-P-C4' energy: -32.323
flat angles P-C4'-P energy: -21.147
tors. eta vs tors. theta energy: -46.922
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -494.655862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.655862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.961779 (E_RNA)
where:
Base-Base interactions energy: -355.672
where: short stacking energy: -131.247
Base-Backbone interact. energy: 1.119
local terms energy: -140.408663
where:
bonds (distance) C4'-P energy: -28.570
bonds (distance) P-C4' energy: -26.651
flat angles C4'-P-C4' energy: -29.191
flat angles P-C4'-P energy: -15.865
tors. eta vs tors. theta energy: -40.132
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: 8, replica: 1
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -505.704407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.704407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.488150 (E_RNA)
where:
Base-Base interactions energy: -365.782
where: short stacking energy: -138.764
Base-Backbone interact. energy: 0.141
local terms energy: -140.846437
where:
bonds (distance) C4'-P energy: -22.492
bonds (distance) P-C4' energy: -29.023
flat angles C4'-P-C4' energy: -23.987
flat angles P-C4'-P energy: -21.010
tors. eta vs tors. theta energy: -44.333
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 492
Temperature: 1.300000
Total energy: -431.060578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.060578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.173873 (E_RNA)
where:
Base-Base interactions energy: -323.822
where: short stacking energy: -115.976
Base-Backbone interact. energy: 2.329
local terms energy: -111.681771
where:
bonds (distance) C4'-P energy: -19.401
bonds (distance) P-C4' energy: -27.477
flat angles C4'-P-C4' energy: -23.648
flat angles P-C4'-P energy: -10.150
tors. eta vs tors. theta energy: -31.006
Dist. restrs. and SS energy: 2.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -500.712598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.712598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.906300 (E_RNA)
where:
Base-Base interactions energy: -360.805
where: short stacking energy: -134.624
Base-Backbone interact. energy: -0.041
local terms energy: -140.060507
where:
bonds (distance) C4'-P energy: -16.437
bonds (distance) P-C4' energy: -29.638
flat angles C4'-P-C4' energy: -27.864
flat angles P-C4'-P energy: -20.957
tors. eta vs tors. theta energy: -45.165
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: 1, replica: 5
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -557.325450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.325450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.563346 (E_RNA)
where:
Base-Base interactions energy: -397.250
where: short stacking energy: -159.153
Base-Backbone interact. energy: -0.005
local terms energy: -161.566256
where:
bonds (distance) C4'-P energy: -26.780
bonds (distance) P-C4' energy: -29.547
flat angles C4'-P-C4' energy: -32.289
flat angles P-C4'-P energy: -23.304
tors. eta vs tors. theta energy: -49.646
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 493
Temperature: 0.950000
Total energy: -550.768647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.768647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.017686 (E_RNA)
where:
Base-Base interactions energy: -385.129
where: short stacking energy: -151.385
Base-Backbone interact. energy: -0.004
local terms energy: -165.885049
where:
bonds (distance) C4'-P energy: -29.951
bonds (distance) P-C4' energy: -32.432
flat angles C4'-P-C4' energy: -31.142
flat angles P-C4'-P energy: -22.272
tors. eta vs tors. theta energy: -50.088
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 493
Temperature: 1.000000
Total energy: -538.912240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.912240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.743667 (E_RNA)
where:
Base-Base interactions energy: -379.702
where: short stacking energy: -145.956
Base-Backbone interact. energy: -0.089
local terms energy: -159.952057
where:
bonds (distance) C4'-P energy: -30.801
bonds (distance) P-C4' energy: -30.819
flat angles C4'-P-C4' energy: -26.317
flat angles P-C4'-P energy: -22.942
tors. eta vs tors. theta energy: -49.074
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: 4, replica: 10
=====================================
Write number: 493
Temperature: 1.050000
Total energy: -535.679646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.679646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.830712 (E_RNA)
where:
Base-Base interactions energy: -377.080
where: short stacking energy: -143.261
Base-Backbone interact. energy: -0.000
local terms energy: -158.750690
where:
bonds (distance) C4'-P energy: -27.712
bonds (distance) P-C4' energy: -29.708
flat angles C4'-P-C4' energy: -32.695
flat angles P-C4'-P energy: -22.485
tors. eta vs tors. theta energy: -46.151
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: 7
=====================================
Write number: 493
Temperature: 1.100000
Total energy: -532.740412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.740412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.853097 (E_RNA)
where:
Base-Base interactions energy: -375.898
where: short stacking energy: -146.289
Base-Backbone interact. energy: -0.001
local terms energy: -156.953289
where:
bonds (distance) C4'-P energy: -24.749
bonds (distance) P-C4' energy: -24.152
flat angles C4'-P-C4' energy: -36.165
flat angles P-C4'-P energy: -24.870
tors. eta vs tors. theta energy: -47.017
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: 6, replica: 4
=====================================
Write number: 493
Temperature: 1.150000
Total energy: -508.915815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.915815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.196004 (E_RNA)
where:
Base-Base interactions energy: -373.296
where: short stacking energy: -132.687
Base-Backbone interact. energy: 0.798
local terms energy: -136.697635
where:
bonds (distance) C4'-P energy: -14.837
bonds (distance) P-C4' energy: -25.565
flat angles C4'-P-C4' energy: -26.670
flat angles P-C4'-P energy: -24.375
tors. eta vs tors. theta energy: -45.251
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: 7, replica: 6
=====================================
Write number: 493
Temperature: 1.200000
Total energy: -516.273137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.273137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.758324 (E_RNA)
where:
Base-Base interactions energy: -361.536
where: short stacking energy: -142.404
Base-Backbone interact. energy: -0.025
local terms energy: -155.196490
where:
bonds (distance) C4'-P energy: -25.142
bonds (distance) P-C4' energy: -29.536
flat angles C4'-P-C4' energy: -34.430
flat angles P-C4'-P energy: -20.640
tors. eta vs tors. theta energy: -45.448
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: 1
=====================================
Write number: 493
Temperature: 1.250000
Total energy: -496.806509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.806509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.328296 (E_RNA)
where:
Base-Base interactions energy: -348.620
where: short stacking energy: -128.191
Base-Backbone interact. energy: -0.055
local terms energy: -148.653502
where:
bonds (distance) C4'-P energy: -26.156
bonds (distance) P-C4' energy: -29.130
flat angles C4'-P-C4' energy: -28.949
flat angles P-C4'-P energy: -22.819
tors. eta vs tors. theta energy: -41.599
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: 2
=====================================
Write number: 493
Temperature: 1.300000
Total energy: -443.844470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.844470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.089760 (E_RNA)
where:
Base-Base interactions energy: -316.878
where: short stacking energy: -110.510
Base-Backbone interact. energy: -0.353
local terms energy: -130.805848
where:
bonds (distance) C4'-P energy: -21.280
bonds (distance) P-C4' energy: -23.549
flat angles C4'-P-C4' energy: -28.780
flat angles P-C4'-P energy: -18.590
tors. eta vs tors. theta energy: -38.607
Dist. restrs. and SS energy: 3.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -504.077642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.077642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.593778 (E_RNA)
where:
Base-Base interactions energy: -356.819
where: short stacking energy: -130.955
Base-Backbone interact. energy: -0.315
local terms energy: -147.459407
where:
bonds (distance) C4'-P energy: -17.669
bonds (distance) P-C4' energy: -30.309
flat angles C4'-P-C4' energy: -32.584
flat angles P-C4'-P energy: -23.573
tors. eta vs tors. theta energy: -43.324
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: 3
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -567.238393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.238393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.376713 (E_RNA)
where:
Base-Base interactions energy: -402.939
where: short stacking energy: -159.248
Base-Backbone interact. energy: -0.005
local terms energy: -164.432913
where:
bonds (distance) C4'-P energy: -25.254
bonds (distance) P-C4' energy: -29.970
flat angles C4'-P-C4' energy: -36.011
flat angles P-C4'-P energy: -25.131
tors. eta vs tors. theta energy: -48.066
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: 5
=====================================
Write number: 494
Temperature: 0.950000
Total energy: -554.594955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.594955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.693532 (E_RNA)
where:
Base-Base interactions energy: -395.231
where: short stacking energy: -149.553
Base-Backbone interact. energy: -0.000
local terms energy: -160.235176
where:
bonds (distance) C4'-P energy: -26.931
bonds (distance) P-C4' energy: -27.954
flat angles C4'-P-C4' energy: -34.006
flat angles P-C4'-P energy: -23.622
tors. eta vs tors. theta energy: -47.722
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 494
Temperature: 1.000000
Total energy: -532.683071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.683071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.951461 (E_RNA)
where:
Base-Base interactions energy: -385.170
where: short stacking energy: -147.337
Base-Backbone interact. energy: 1.407
local terms energy: -149.188303
where:
bonds (distance) C4'-P energy: -25.714
bonds (distance) P-C4' energy: -26.818
flat angles C4'-P-C4' energy: -24.975
flat angles P-C4'-P energy: -26.051
tors. eta vs tors. theta energy: -45.630
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: 8
=====================================
Write number: 494
Temperature: 1.050000
Total energy: -539.232722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.232722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.641645 (E_RNA)
where:
Base-Base interactions energy: -378.121
where: short stacking energy: -144.924
Base-Backbone interact. energy: -1.047
local terms energy: -160.473461
where:
bonds (distance) C4'-P energy: -32.404
bonds (distance) P-C4' energy: -28.017
flat angles C4'-P-C4' energy: -30.218
flat angles P-C4'-P energy: -23.536
tors. eta vs tors. theta energy: -46.299
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 494
Temperature: 1.100000
Total energy: -522.816430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.816430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.937706 (E_RNA)
where:
Base-Base interactions energy: -372.630
where: short stacking energy: -140.999
Base-Backbone interact. energy: -0.308
local terms energy: -149.999871
where:
bonds (distance) C4'-P energy: -27.314
bonds (distance) P-C4' energy: -26.683
flat angles C4'-P-C4' energy: -30.956
flat angles P-C4'-P energy: -21.182
tors. eta vs tors. theta energy: -43.864
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: 6, replica: 7
=====================================
Write number: 494
Temperature: 1.150000
Total energy: -529.995215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.995215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.264438 (E_RNA)
where:
Base-Base interactions energy: -375.656
where: short stacking energy: -143.308
Base-Backbone interact. energy: -0.038
local terms energy: -154.570254
where:
bonds (distance) C4'-P energy: -24.163
bonds (distance) P-C4' energy: -27.448
flat angles C4'-P-C4' energy: -30.336
flat angles P-C4'-P energy: -26.113
tors. eta vs tors. theta energy: -46.510
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: 1
=====================================
Write number: 494
Temperature: 1.200000
Total energy: -502.507653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.507653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.632711 (E_RNA)
where:
Base-Base interactions energy: -369.552
where: short stacking energy: -139.826
Base-Backbone interact. energy: -0.016
local terms energy: -133.064981
where:
bonds (distance) C4'-P energy: -23.091
bonds (distance) P-C4' energy: -23.279
flat angles C4'-P-C4' energy: -26.743
flat angles P-C4'-P energy: -16.875
tors. eta vs tors. theta energy: -43.077
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: 8, replica: 6
=====================================
Write number: 494
Temperature: 1.250000
Total energy: -500.845577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.845577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.927701 (E_RNA)
where:
Base-Base interactions energy: -369.970
where: short stacking energy: -141.810
Base-Backbone interact. energy: -0.023
local terms energy: -131.234879
where:
bonds (distance) C4'-P energy: -18.163
bonds (distance) P-C4' energy: -24.756
flat angles C4'-P-C4' energy: -25.512
flat angles P-C4'-P energy: -18.413
tors. eta vs tors. theta energy: -44.391
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 494
Temperature: 1.300000
Total energy: -488.896436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.896436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.315883 (E_RNA)
where:
Base-Base interactions energy: -354.850
where: short stacking energy: -135.457
Base-Backbone interact. energy: -0.008
local terms energy: -135.166389
where:
bonds (distance) C4'-P energy: -21.179
bonds (distance) P-C4' energy: -27.865
flat angles C4'-P-C4' energy: -28.264
flat angles P-C4'-P energy: -16.690
tors. eta vs tors. theta energy: -41.168
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -410.310675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.310675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.348969 (E_RNA)
where:
Base-Base interactions energy: -307.901
where: short stacking energy: -116.842
Base-Backbone interact. energy: -0.367
local terms energy: -109.615751
where:
bonds (distance) C4'-P energy: -18.303
bonds (distance) P-C4' energy: -29.100
flat angles C4'-P-C4' energy: -21.374
flat angles P-C4'-P energy: -8.104
tors. eta vs tors. theta energy: -32.735
Dist. restrs. and SS energy: 6.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -555.523244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.523244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.628014 (E_RNA)
where:
Base-Base interactions energy: -389.422
where: short stacking energy: -153.094
Base-Backbone interact. energy: -0.239
local terms energy: -165.967235
where:
bonds (distance) C4'-P energy: -32.246
bonds (distance) P-C4' energy: -33.220
flat angles C4'-P-C4' energy: -30.593
flat angles P-C4'-P energy: -23.277
tors. eta vs tors. theta energy: -46.632
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 495
Temperature: 0.950000
Total energy: -549.320821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.320821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.709791 (E_RNA)
where:
Base-Base interactions energy: -391.235
where: short stacking energy: -157.808
Base-Backbone interact. energy: -0.016
local terms energy: -158.458417
where:
bonds (distance) C4'-P energy: -26.707
bonds (distance) P-C4' energy: -27.389
flat angles C4'-P-C4' energy: -31.581
flat angles P-C4'-P energy: -22.704
tors. eta vs tors. theta energy: -50.078
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: 3, replica: 10
=====================================
Write number: 495
Temperature: 1.000000
Total energy: -546.592103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.592103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.813158 (E_RNA)
where:
Base-Base interactions energy: -397.847
where: short stacking energy: -154.542
Base-Backbone interact. energy: -0.003
local terms energy: -148.963307
where:
bonds (distance) C4'-P energy: -22.070
bonds (distance) P-C4' energy: -26.623
flat angles C4'-P-C4' energy: -31.878
flat angles P-C4'-P energy: -20.559
tors. eta vs tors. theta energy: -47.833
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: 4, replica: 8
=====================================
Write number: 495
Temperature: 1.050000
Total energy: -524.954235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.954235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.060845 (E_RNA)
where:
Base-Base interactions energy: -386.268
where: short stacking energy: -143.781
Base-Backbone interact. energy: -0.002
local terms energy: -138.790358
where:
bonds (distance) C4'-P energy: -14.358
bonds (distance) P-C4' energy: -26.331
flat angles C4'-P-C4' energy: -29.750
flat angles P-C4'-P energy: -20.603
tors. eta vs tors. theta energy: -47.749
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: 5, replica: 4
=====================================
Write number: 495
Temperature: 1.100000
Total energy: -508.339952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.339952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.625098 (E_RNA)
where:
Base-Base interactions energy: -363.816
where: short stacking energy: -140.966
Base-Backbone interact. energy: -0.047
local terms energy: -145.125372
where:
bonds (distance) C4'-P energy: -28.715
bonds (distance) P-C4' energy: -22.503
flat angles C4'-P-C4' energy: -30.758
flat angles P-C4'-P energy: -18.298
tors. eta vs tors. theta energy: -44.852
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 495
Temperature: 1.150000
Total energy: -493.227036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.227036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.737929 (E_RNA)
where:
Base-Base interactions energy: -353.752
where: short stacking energy: -140.761
Base-Backbone interact. energy: -0.005
local terms energy: -139.980686
where:
bonds (distance) C4'-P energy: -24.406
bonds (distance) P-C4' energy: -26.476
flat angles C4'-P-C4' energy: -28.247
flat angles P-C4'-P energy: -16.390
tors. eta vs tors. theta energy: -44.462
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 495
Temperature: 1.200000
Total energy: -512.701164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.701164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.838795 (E_RNA)
where:
Base-Base interactions energy: -362.458
where: short stacking energy: -140.496
Base-Backbone interact. energy: -0.008
local terms energy: -150.372483
where:
bonds (distance) C4'-P energy: -28.307
bonds (distance) P-C4' energy: -26.283
flat angles C4'-P-C4' energy: -29.393
flat angles P-C4'-P energy: -23.670
tors. eta vs tors. theta energy: -42.719
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: 8, replica: 6
=====================================
Write number: 495
Temperature: 1.250000
Total energy: -514.029583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.029583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.326281 (E_RNA)
where:
Base-Base interactions energy: -369.636
where: short stacking energy: -143.718
Base-Backbone interact. energy: -0.003
local terms energy: -144.686595
where:
bonds (distance) C4'-P energy: -20.223
bonds (distance) P-C4' energy: -28.803
flat angles C4'-P-C4' energy: -30.976
flat angles P-C4'-P energy: -15.717
tors. eta vs tors. theta energy: -48.968
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: 9, replica: 9
=====================================
Write number: 495
Temperature: 1.300000
Total energy: -483.632537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.632537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.334681 (E_RNA)
where:
Base-Base interactions energy: -349.822
where: short stacking energy: -129.697
Base-Backbone interact. energy: 0.312
local terms energy: -134.824210
where:
bonds (distance) C4'-P energy: -21.005
bonds (distance) P-C4' energy: -23.445
flat angles C4'-P-C4' energy: -27.527
flat angles P-C4'-P energy: -20.797
tors. eta vs tors. theta energy: -42.051
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: 10, replica: 2
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -447.483175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.483175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.062158 (E_RNA)
where:
Base-Base interactions energy: -327.043
where: short stacking energy: -119.900
Base-Backbone interact. energy: -1.488
local terms energy: -119.530860
where:
bonds (distance) C4'-P energy: -20.782
bonds (distance) P-C4' energy: -26.701
flat angles C4'-P-C4' energy: -23.547
flat angles P-C4'-P energy: -16.904
tors. eta vs tors. theta energy: -31.597
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: 3
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -562.819816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.819816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.049538 (E_RNA)
where:
Base-Base interactions energy: -395.085
where: short stacking energy: -155.096
Base-Backbone interact. energy: -0.123
local terms energy: -167.841322
where:
bonds (distance) C4'-P energy: -30.783
bonds (distance) P-C4' energy: -27.427
flat angles C4'-P-C4' energy: -33.327
flat angles P-C4'-P energy: -27.053
tors. eta vs tors. theta energy: -49.252
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: 2, replica: 5
=====================================
Write number: 496
Temperature: 0.950000
Total energy: -557.478307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.478307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.526711 (E_RNA)
where:
Base-Base interactions energy: -391.867
where: short stacking energy: -153.845
Base-Backbone interact. energy: -0.522
local terms energy: -165.137372
where:
bonds (distance) C4'-P energy: -28.011
bonds (distance) P-C4' energy: -30.322
flat angles C4'-P-C4' energy: -33.255
flat angles P-C4'-P energy: -24.128
tors. eta vs tors. theta energy: -49.422
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: 3, replica: 10
=====================================
Write number: 496
Temperature: 1.000000
Total energy: -540.122210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.122210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.526780 (E_RNA)
where:
Base-Base interactions energy: -382.340
where: short stacking energy: -147.848
Base-Backbone interact. energy: -0.002
local terms energy: -158.185025
where:
bonds (distance) C4'-P energy: -24.592
bonds (distance) P-C4' energy: -23.341
flat angles C4'-P-C4' energy: -34.976
flat angles P-C4'-P energy: -27.951
tors. eta vs tors. theta energy: -47.325
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: 8
=====================================
Write number: 496
Temperature: 1.050000
Total energy: -522.088204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.088204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.302135 (E_RNA)
where:
Base-Base interactions energy: -366.861
where: short stacking energy: -140.675
Base-Backbone interact. energy: -0.151
local terms energy: -155.289995
where:
bonds (distance) C4'-P energy: -27.541
bonds (distance) P-C4' energy: -31.767
flat angles C4'-P-C4' energy: -27.567
flat angles P-C4'-P energy: -22.575
tors. eta vs tors. theta energy: -45.839
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: 5, replica: 1
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -521.518782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.518782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.621313 (E_RNA)
where:
Base-Base interactions energy: -386.755
where: short stacking energy: -148.788
Base-Backbone interact. energy: -0.010
local terms energy: -134.856900
where:
bonds (distance) C4'-P energy: -18.996
bonds (distance) P-C4' energy: -28.413
flat angles C4'-P-C4' energy: -25.344
flat angles P-C4'-P energy: -17.204
tors. eta vs tors. theta energy: -44.899
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: 6, replica: 4
=====================================
Write number: 496
Temperature: 1.150000
Total energy: -506.256421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.256421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.738355 (E_RNA)
where:
Base-Base interactions energy: -360.909
where: short stacking energy: -135.320
Base-Backbone interact. energy: -0.730
local terms energy: -145.099226
where:
bonds (distance) C4'-P energy: -23.267
bonds (distance) P-C4' energy: -25.331
flat angles C4'-P-C4' energy: -31.528
flat angles P-C4'-P energy: -17.765
tors. eta vs tors. theta energy: -47.208
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: 496
Temperature: 1.200000
Total energy: -518.277700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.277700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.519500 (E_RNA)
where:
Base-Base interactions energy: -374.390
where: short stacking energy: -142.314
Base-Backbone interact. energy: -0.237
local terms energy: -143.892818
where:
bonds (distance) C4'-P energy: -26.918
bonds (distance) P-C4' energy: -21.061
flat angles C4'-P-C4' energy: -28.908
flat angles P-C4'-P energy: -22.789
tors. eta vs tors. theta energy: -44.217
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: 8, replica: 7
=====================================
Write number: 496
Temperature: 1.250000
Total energy: -503.036380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.036380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.964441 (E_RNA)
where:
Base-Base interactions energy: -358.884
where: short stacking energy: -144.504
Base-Backbone interact. energy: 2.141
local terms energy: -147.221597
where:
bonds (distance) C4'-P energy: -28.662
bonds (distance) P-C4' energy: -24.104
flat angles C4'-P-C4' energy: -27.563
flat angles P-C4'-P energy: -23.812
tors. eta vs tors. theta energy: -43.081
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: 9, replica: 9
=====================================
Write number: 496
Temperature: 1.300000
Total energy: -489.407567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.407567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.963657 (E_RNA)
where:
Base-Base interactions energy: -363.551
where: short stacking energy: -141.423
Base-Backbone interact. energy: -0.056
local terms energy: -126.357046
where:
bonds (distance) C4'-P energy: -11.962
bonds (distance) P-C4' energy: -25.961
flat angles C4'-P-C4' energy: -27.323
flat angles P-C4'-P energy: -17.253
tors. eta vs tors. theta energy: -43.858
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: 10, replica: 2
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -425.111210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.111210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.433550 (E_RNA)
where:
Base-Base interactions energy: -309.802
where: short stacking energy: -109.340
Base-Backbone interact. energy: 1.233
local terms energy: -123.864014
where:
bonds (distance) C4'-P energy: -22.881
bonds (distance) P-C4' energy: -16.536
flat angles C4'-P-C4' energy: -26.484
flat angles P-C4'-P energy: -18.898
tors. eta vs tors. theta energy: -39.065
Dist. restrs. and SS energy: 7.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -556.277520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.277520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.642331 (E_RNA)
where:
Base-Base interactions energy: -397.764
where: short stacking energy: -153.006
Base-Backbone interact. energy: -0.002
local terms energy: -158.876262
where:
bonds (distance) C4'-P energy: -25.410
bonds (distance) P-C4' energy: -28.653
flat angles C4'-P-C4' energy: -30.601
flat angles P-C4'-P energy: -28.410
tors. eta vs tors. theta energy: -45.802
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 497
Temperature: 0.950000
Total energy: -551.598562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.598562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.853820 (E_RNA)
where:
Base-Base interactions energy: -385.647
where: short stacking energy: -151.942
Base-Backbone interact. energy: -0.001
local terms energy: -166.206155
where:
bonds (distance) C4'-P energy: -27.239
bonds (distance) P-C4' energy: -37.864
flat angles C4'-P-C4' energy: -29.613
flat angles P-C4'-P energy: -22.607
tors. eta vs tors. theta energy: -48.883
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: 3, replica: 10
=====================================
Write number: 497
Temperature: 1.000000
Total energy: -534.523599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.523599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.839928 (E_RNA)
where:
Base-Base interactions energy: -378.191
where: short stacking energy: -144.910
Base-Backbone interact. energy: -0.043
local terms energy: -156.605552
where:
bonds (distance) C4'-P energy: -31.726
bonds (distance) P-C4' energy: -30.165
flat angles C4'-P-C4' energy: -27.504
flat angles P-C4'-P energy: -18.919
tors. eta vs tors. theta energy: -48.292
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: 1
=====================================
Write number: 497
Temperature: 1.050000
Total energy: -528.626264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.626264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.850064 (E_RNA)
where:
Base-Base interactions energy: -375.542
where: short stacking energy: -149.441
Base-Backbone interact. energy: -0.001
local terms energy: -153.658760
where:
bonds (distance) C4'-P energy: -22.704
bonds (distance) P-C4' energy: -31.690
flat angles C4'-P-C4' energy: -31.262
flat angles P-C4'-P energy: -20.292
tors. eta vs tors. theta energy: -47.711
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 497
Temperature: 1.100000
Total energy: -522.870337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.870337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.435184 (E_RNA)
where:
Base-Base interactions energy: -371.544
where: short stacking energy: -145.726
Base-Backbone interact. energy: -0.179
local terms energy: -151.712336
where:
bonds (distance) C4'-P energy: -24.314
bonds (distance) P-C4' energy: -28.144
flat angles C4'-P-C4' energy: -31.016
flat angles P-C4'-P energy: -18.968
tors. eta vs tors. theta energy: -49.270
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: 6
=====================================
Write number: 497
Temperature: 1.150000
Total energy: -517.040529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.040529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.184467 (E_RNA)
where:
Base-Base interactions energy: -372.940
where: short stacking energy: -141.747
Base-Backbone interact. energy: -0.746
local terms energy: -143.498233
where:
bonds (distance) C4'-P energy: -16.534
bonds (distance) P-C4' energy: -26.560
flat angles C4'-P-C4' energy: -27.725
flat angles P-C4'-P energy: -24.617
tors. eta vs tors. theta energy: -48.062
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 497
Temperature: 1.200000
Total energy: -501.123293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.123293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.240831 (E_RNA)
where:
Base-Base interactions energy: -357.235
where: short stacking energy: -133.923
Base-Backbone interact. energy: 0.618
local terms energy: -144.623619
where:
bonds (distance) C4'-P energy: -23.235
bonds (distance) P-C4' energy: -26.986
flat angles C4'-P-C4' energy: -30.796
flat angles P-C4'-P energy: -17.946
tors. eta vs tors. theta energy: -45.660
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: 8, replica: 7
=====================================
Write number: 497
Temperature: 1.250000
Total energy: -499.536556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.536556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.278233 (E_RNA)
where:
Base-Base interactions energy: -365.813
where: short stacking energy: -141.238
Base-Backbone interact. energy: -0.001
local terms energy: -134.464693
where:
bonds (distance) C4'-P energy: -22.257
bonds (distance) P-C4' energy: -19.667
flat angles C4'-P-C4' energy: -27.280
flat angles P-C4'-P energy: -19.266
tors. eta vs tors. theta energy: -45.994
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: 497
Temperature: 1.300000
Total energy: -515.654602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.654602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.735827 (E_RNA)
where:
Base-Base interactions energy: -363.509
where: short stacking energy: -144.984
Base-Backbone interact. energy: -0.001
local terms energy: -152.226025
where:
bonds (distance) C4'-P energy: -27.073
bonds (distance) P-C4' energy: -22.224
flat angles C4'-P-C4' energy: -28.577
flat angles P-C4'-P energy: -26.201
tors. eta vs tors. theta energy: -48.151
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: 10, replica: 2
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -420.279108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.279108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.105275 (E_RNA)
where:
Base-Base interactions energy: -303.625
where: short stacking energy: -115.105
Base-Backbone interact. energy: -0.693
local terms energy: -123.787567
where:
bonds (distance) C4'-P energy: -26.674
bonds (distance) P-C4' energy: -23.680
flat angles C4'-P-C4' energy: -24.238
flat angles P-C4'-P energy: -15.888
tors. eta vs tors. theta energy: -33.308
Dist. restrs. and SS energy: 7.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -558.673347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.673347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.936320 (E_RNA)
where:
Base-Base interactions energy: -390.411
where: short stacking energy: -145.431
Base-Backbone interact. energy: -0.013
local terms energy: -168.512160
where:
bonds (distance) C4'-P energy: -29.655
bonds (distance) P-C4' energy: -30.648
flat angles C4'-P-C4' energy: -35.810
flat angles P-C4'-P energy: -24.351
tors. eta vs tors. theta energy: -48.048
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 498
Temperature: 0.950000
Total energy: -558.475305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.475305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.547647 (E_RNA)
where:
Base-Base interactions energy: -395.867
where: short stacking energy: -151.862
Base-Backbone interact. energy: -0.394
local terms energy: -162.423302
where:
bonds (distance) C4'-P energy: -30.743
bonds (distance) P-C4' energy: -31.203
flat angles C4'-P-C4' energy: -26.491
flat angles P-C4'-P energy: -27.047
tors. eta vs tors. theta energy: -46.940
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 498
Temperature: 1.000000
Total energy: -523.447106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.447106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.595437 (E_RNA)
where:
Base-Base interactions energy: -372.309
where: short stacking energy: -142.333
Base-Backbone interact. energy: -0.044
local terms energy: -151.242303
where:
bonds (distance) C4'-P energy: -20.904
bonds (distance) P-C4' energy: -29.901
flat angles C4'-P-C4' energy: -35.652
flat angles P-C4'-P energy: -19.016
tors. eta vs tors. theta energy: -45.769
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 498
Temperature: 1.050000
Total energy: -538.926862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.926862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.075293 (E_RNA)
where:
Base-Base interactions energy: -379.472
where: short stacking energy: -149.942
Base-Backbone interact. energy: -0.002
local terms energy: -159.601689
where:
bonds (distance) C4'-P energy: -27.849
bonds (distance) P-C4' energy: -31.590
flat angles C4'-P-C4' energy: -32.531
flat angles P-C4'-P energy: -21.132
tors. eta vs tors. theta energy: -46.500
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: 6
=====================================
Write number: 498
Temperature: 1.100000
Total energy: -524.662627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.662627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.013533 (E_RNA)
where:
Base-Base interactions energy: -369.395
where: short stacking energy: -135.088
Base-Backbone interact. energy: -0.009
local terms energy: -155.610152
where:
bonds (distance) C4'-P energy: -25.827
bonds (distance) P-C4' energy: -31.648
flat angles C4'-P-C4' energy: -30.944
flat angles P-C4'-P energy: -21.852
tors. eta vs tors. theta energy: -45.339
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: 498
Temperature: 1.150000
Total energy: -519.886333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.886333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.064176 (E_RNA)
where:
Base-Base interactions energy: -370.402
where: short stacking energy: -141.322
Base-Backbone interact. energy: -0.168
local terms energy: -149.494101
where:
bonds (distance) C4'-P energy: -25.127
bonds (distance) P-C4' energy: -29.310
flat angles C4'-P-C4' energy: -31.072
flat angles P-C4'-P energy: -18.064
tors. eta vs tors. theta energy: -45.921
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: 7, replica: 7
=====================================
Write number: 498
Temperature: 1.200000
Total energy: -499.632288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.632288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.293384 (E_RNA)
where:
Base-Base interactions energy: -351.612
where: short stacking energy: -134.002
Base-Backbone interact. energy: -0.043
local terms energy: -148.638314
where:
bonds (distance) C4'-P energy: -20.601
bonds (distance) P-C4' energy: -29.880
flat angles C4'-P-C4' energy: -31.543
flat angles P-C4'-P energy: -22.810
tors. eta vs tors. theta energy: -43.805
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: 4
=====================================
Write number: 498
Temperature: 1.250000
Total energy: -493.009174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.009174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.427879 (E_RNA)
where:
Base-Base interactions energy: -353.516
where: short stacking energy: -136.193
Base-Backbone interact. energy: 0.441
local terms energy: -140.514218
where:
bonds (distance) C4'-P energy: -22.356
bonds (distance) P-C4' energy: -20.845
flat angles C4'-P-C4' energy: -31.880
flat angles P-C4'-P energy: -18.169
tors. eta vs tors. theta energy: -47.264
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 498
Temperature: 1.300000
Total energy: -480.655399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.655399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.874649 (E_RNA)
where:
Base-Base interactions energy: -345.412
where: short stacking energy: -127.550
Base-Backbone interact. energy: -0.017
local terms energy: -135.445836
where:
bonds (distance) C4'-P energy: -25.768
bonds (distance) P-C4' energy: -28.952
flat angles C4'-P-C4' energy: -24.712
flat angles P-C4'-P energy: -14.111
tors. eta vs tors. theta energy: -41.903
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: 10, replica: 2
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -429.690096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.690096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.321916 (E_RNA)
where:
Base-Base interactions energy: -305.231
where: short stacking energy: -106.172
Base-Backbone interact. energy: -0.774
local terms energy: -127.317225
where:
bonds (distance) C4'-P energy: -21.909
bonds (distance) P-C4' energy: -23.113
flat angles C4'-P-C4' energy: -28.287
flat angles P-C4'-P energy: -22.315
tors. eta vs tors. theta energy: -31.693
Dist. restrs. and SS energy: 3.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -557.858881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.858881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.984624 (E_RNA)
where:
Base-Base interactions energy: -396.224
where: short stacking energy: -154.490
Base-Backbone interact. energy: -0.004
local terms energy: -161.757331
where:
bonds (distance) C4'-P energy: -25.915
bonds (distance) P-C4' energy: -27.484
flat angles C4'-P-C4' energy: -35.771
flat angles P-C4'-P energy: -24.362
tors. eta vs tors. theta energy: -48.224
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: 1
=====================================
Write number: 499
Temperature: 0.950000
Total energy: -538.195473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.195473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.474780 (E_RNA)
where:
Base-Base interactions energy: -382.565
where: short stacking energy: -145.681
Base-Backbone interact. energy: -0.045
local terms energy: -155.864376
where:
bonds (distance) C4'-P energy: -25.093
bonds (distance) P-C4' energy: -28.806
flat angles C4'-P-C4' energy: -33.001
flat angles P-C4'-P energy: -22.011
tors. eta vs tors. theta energy: -46.954
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: 3, replica: 5
=====================================
Write number: 499
Temperature: 1.000000
Total energy: -542.618085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.618085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.759692 (E_RNA)
where:
Base-Base interactions energy: -385.700
where: short stacking energy: -153.452
Base-Backbone interact. energy: -0.003
local terms energy: -157.056915
where:
bonds (distance) C4'-P energy: -29.985
bonds (distance) P-C4' energy: -27.392
flat angles C4'-P-C4' energy: -29.676
flat angles P-C4'-P energy: -22.612
tors. eta vs tors. theta energy: -47.392
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: 10
=====================================
Write number: 499
Temperature: 1.050000
Total energy: -528.526648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.526648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.599644 (E_RNA)
where:
Base-Base interactions energy: -380.379
where: short stacking energy: -145.730
Base-Backbone interact. energy: -0.011
local terms energy: -148.208944
where:
bonds (distance) C4'-P energy: -30.996
bonds (distance) P-C4' energy: -24.980
flat angles C4'-P-C4' energy: -27.648
flat angles P-C4'-P energy: -18.731
tors. eta vs tors. theta energy: -45.854
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 499
Temperature: 1.100000
Total energy: -518.630091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.630091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.023698 (E_RNA)
where:
Base-Base interactions energy: -369.939
where: short stacking energy: -140.820
Base-Backbone interact. energy: -0.003
local terms energy: -149.082159
where:
bonds (distance) C4'-P energy: -27.804
bonds (distance) P-C4' energy: -24.283
flat angles C4'-P-C4' energy: -32.378
flat angles P-C4'-P energy: -21.240
tors. eta vs tors. theta energy: -43.377
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: 499
Temperature: 1.150000
Total energy: -518.787141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.787141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.304235 (E_RNA)
where:
Base-Base interactions energy: -373.574
where: short stacking energy: -145.702
Base-Backbone interact. energy: -0.001
local terms energy: -145.728848
where:
bonds (distance) C4'-P energy: -26.566
bonds (distance) P-C4' energy: -22.463
flat angles C4'-P-C4' energy: -25.834
flat angles P-C4'-P energy: -25.362
tors. eta vs tors. theta energy: -45.504
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: 7, replica: 7
=====================================
Write number: 499
Temperature: 1.200000
Total energy: -499.085095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.085095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.488807 (E_RNA)
where:
Base-Base interactions energy: -359.010
where: short stacking energy: -134.272
Base-Backbone interact. energy: -0.595
local terms energy: -139.883942
where:
bonds (distance) C4'-P energy: -20.433
bonds (distance) P-C4' energy: -26.893
flat angles C4'-P-C4' energy: -31.320
flat angles P-C4'-P energy: -19.258
tors. eta vs tors. theta energy: -41.979
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: 4
=====================================
Write number: 499
Temperature: 1.250000
Total energy: -497.906656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.906656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.354002 (E_RNA)
where:
Base-Base interactions energy: -366.631
where: short stacking energy: -138.642
Base-Backbone interact. energy: -0.263
local terms energy: -131.460631
where:
bonds (distance) C4'-P energy: -20.695
bonds (distance) P-C4' energy: -23.002
flat angles C4'-P-C4' energy: -26.632
flat angles P-C4'-P energy: -14.174
tors. eta vs tors. theta energy: -46.957
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: 9, replica: 9
=====================================
Write number: 499
Temperature: 1.300000
Total energy: -483.304057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.304057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.644729 (E_RNA)
where:
Base-Base interactions energy: -347.148
where: short stacking energy: -128.418
Base-Backbone interact. energy: -0.020
local terms energy: -136.476984
where:
bonds (distance) C4'-P energy: -22.012
bonds (distance) P-C4' energy: -26.897
flat angles C4'-P-C4' energy: -30.596
flat angles P-C4'-P energy: -14.995
tors. eta vs tors. theta energy: -41.977
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: 10, replica: 2
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -435.081323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.081323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.137973 (E_RNA)
where:
Base-Base interactions energy: -332.021
where: short stacking energy: -116.633
Base-Backbone interact. energy: 6.338
local terms energy: -110.455319
where:
bonds (distance) C4'-P energy: -21.534
bonds (distance) P-C4' energy: -21.600
flat angles C4'-P-C4' energy: -23.582
flat angles P-C4'-P energy: -11.944
tors. eta vs tors. theta energy: -31.795
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: 1, replica: 1
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -549.614154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.614154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.675293 (E_RNA)
where:
Base-Base interactions energy: -388.508
where: short stacking energy: -152.243
Base-Backbone interact. energy: -0.225
local terms energy: -160.942018
where:
bonds (distance) C4'-P energy: -34.311
bonds (distance) P-C4' energy: -29.978
flat angles C4'-P-C4' energy: -25.919
flat angles P-C4'-P energy: -23.631
tors. eta vs tors. theta energy: -47.102
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 500
Temperature: 0.950000
Total energy: -541.562004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.562004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.627848 (E_RNA)
where:
Base-Base interactions energy: -386.497
where: short stacking energy: -148.812
Base-Backbone interact. energy: -0.001
local terms energy: -155.543423
where:
bonds (distance) C4'-P energy: -25.451
bonds (distance) P-C4' energy: -27.237
flat angles C4'-P-C4' energy: -31.521
flat angles P-C4'-P energy: -25.584
tors. eta vs tors. theta energy: -45.750
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 500
Temperature: 1.000000
Total energy: -548.544793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.544793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.019603 (E_RNA)
where:
Base-Base interactions energy: -387.903
where: short stacking energy: -150.393
Base-Backbone interact. energy: -0.004
local terms energy: -161.112007
where:
bonds (distance) C4'-P energy: -26.953
bonds (distance) P-C4' energy: -26.029
flat angles C4'-P-C4' energy: -33.197
flat angles P-C4'-P energy: -23.666
tors. eta vs tors. theta energy: -51.267
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: 10
=====================================
Write number: 500
Temperature: 1.050000
Total energy: -535.111257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.111257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.218456 (E_RNA)
where:
Base-Base interactions energy: -383.984
where: short stacking energy: -150.145
Base-Backbone interact. energy: -0.081
local terms energy: -151.154021
where:
bonds (distance) C4'-P energy: -24.061
bonds (distance) P-C4' energy: -24.510
flat angles C4'-P-C4' energy: -31.351
flat angles P-C4'-P energy: -21.559
tors. eta vs tors. theta energy: -49.672
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: 5, replica: 8
=====================================
Write number: 500
Temperature: 1.100000
Total energy: -510.136945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.136945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.534238 (E_RNA)
where:
Base-Base interactions energy: -363.949
where: short stacking energy: -138.059
Base-Backbone interact. energy: -0.058
local terms energy: -146.526512
where:
bonds (distance) C4'-P energy: -24.069
bonds (distance) P-C4' energy: -26.656
flat angles C4'-P-C4' energy: -32.857
flat angles P-C4'-P energy: -20.466
tors. eta vs tors. theta energy: -42.479
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: 6, replica: 6
=====================================
Write number: 500
Temperature: 1.150000
Total energy: -508.560298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.560298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.882349 (E_RNA)
where:
Base-Base interactions energy: -376.381
where: short stacking energy: -144.809
Base-Backbone interact. energy: -0.004
local terms energy: -132.498227
where:
bonds (distance) C4'-P energy: -23.683
bonds (distance) P-C4' energy: -15.054
flat angles C4'-P-C4' energy: -28.542
flat angles P-C4'-P energy: -24.744
tors. eta vs tors. theta energy: -40.476
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: 500
Temperature: 1.200000
Total energy: -500.648479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.648479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.109269 (E_RNA)
where:
Base-Base interactions energy: -369.615
where: short stacking energy: -140.042
Base-Backbone interact. energy: -0.027
local terms energy: -131.467290
where:
bonds (distance) C4'-P energy: -29.879
bonds (distance) P-C4' energy: -14.685
flat angles C4'-P-C4' energy: -25.714
flat angles P-C4'-P energy: -19.172
tors. eta vs tors. theta energy: -42.018
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: 4
=====================================
Write number: 500
Temperature: 1.250000
Total energy: -482.876076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.876076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.903198 (E_RNA)
where:
Base-Base interactions energy: -348.834
where: short stacking energy: -128.709
Base-Backbone interact. energy: -0.138
local terms energy: -134.930730
where:
bonds (distance) C4'-P energy: -26.806
bonds (distance) P-C4' energy: -25.644
flat angles C4'-P-C4' energy: -24.330
flat angles P-C4'-P energy: -21.200
tors. eta vs tors. theta energy: -36.952
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: 9
=====================================
Write number: 500
Temperature: 1.300000
Total energy: -481.999832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.999832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.648814 (E_RNA)
where:
Base-Base interactions energy: -345.278
where: short stacking energy: -121.515
Base-Backbone interact. energy: -0.029
local terms energy: -137.341195
where:
bonds (distance) C4'-P energy: -25.616
bonds (distance) P-C4' energy: -27.893
flat angles C4'-P-C4' energy: -27.205
flat angles P-C4'-P energy: -18.050
tors. eta vs tors. theta energy: -38.577
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: 2
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -414.138427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.138427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.638714 (E_RNA)
where:
Base-Base interactions energy: -309.242
where: short stacking energy: -107.562
Base-Backbone interact. energy: -0.899
local terms energy: -108.498142
where:
bonds (distance) C4'-P energy: -23.735
bonds (distance) P-C4' energy: -15.444
flat angles C4'-P-C4' energy: -28.934
flat angles P-C4'-P energy: -9.838
tors. eta vs tors. theta energy: -30.547
Dist. restrs. and SS energy: 4.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -552.188067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.188067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.292986 (E_RNA)
where:
Base-Base interactions energy: -389.084
where: short stacking energy: -149.751
Base-Backbone interact. energy: -0.586
local terms energy: -162.623563
where:
bonds (distance) C4'-P energy: -27.493
bonds (distance) P-C4' energy: -30.348
flat angles C4'-P-C4' energy: -30.343
flat angles P-C4'-P energy: -25.990
tors. eta vs tors. theta energy: -48.450
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 501
Temperature: 0.950000
Total energy: -547.421270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.421270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.555829 (E_RNA)
where:
Base-Base interactions energy: -392.130
where: short stacking energy: -155.469
Base-Backbone interact. energy: -0.004
local terms energy: -155.422178
where:
bonds (distance) C4'-P energy: -26.071
bonds (distance) P-C4' energy: -27.154
flat angles C4'-P-C4' energy: -31.352
flat angles P-C4'-P energy: -23.035
tors. eta vs tors. theta energy: -47.809
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 501
Temperature: 1.000000
Total energy: -546.025902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.025902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.091402 (E_RNA)
where:
Base-Base interactions energy: -393.065
where: short stacking energy: -148.170
Base-Backbone interact. energy: -0.016
local terms energy: -153.009776
where:
bonds (distance) C4'-P energy: -22.675
bonds (distance) P-C4' energy: -27.691
flat angles C4'-P-C4' energy: -33.863
flat angles P-C4'-P energy: -21.914
tors. eta vs tors. theta energy: -46.866
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 501
Temperature: 1.050000
Total energy: -536.536416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.536416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.770964 (E_RNA)
where:
Base-Base interactions energy: -381.115
where: short stacking energy: -147.676
Base-Backbone interact. energy: -0.122
local terms energy: -156.663633
where:
bonds (distance) C4'-P energy: -27.175
bonds (distance) P-C4' energy: -31.478
flat angles C4'-P-C4' energy: -26.876
flat angles P-C4'-P energy: -26.433
tors. eta vs tors. theta energy: -44.701
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 501
Temperature: 1.100000
Total energy: -511.575385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.575385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.697406 (E_RNA)
where:
Base-Base interactions energy: -376.881
where: short stacking energy: -137.158
Base-Backbone interact. energy: 0.039
local terms energy: -136.310056
where:
bonds (distance) C4'-P energy: -22.861
bonds (distance) P-C4' energy: -20.810
flat angles C4'-P-C4' energy: -29.619
flat angles P-C4'-P energy: -20.427
tors. eta vs tors. theta energy: -42.594
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 501
Temperature: 1.150000
Total energy: -512.181273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.181273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.416048 (E_RNA)
where:
Base-Base interactions energy: -367.020
where: short stacking energy: -135.872
Base-Backbone interact. energy: -0.017
local terms energy: -145.911963
where:
bonds (distance) C4'-P energy: -26.155
bonds (distance) P-C4' energy: -20.078
flat angles C4'-P-C4' energy: -31.077
flat angles P-C4'-P energy: -22.170
tors. eta vs tors. theta energy: -46.431
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 501
Temperature: 1.200000
Total energy: -491.946430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.946430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.272013 (E_RNA)
where:
Base-Base interactions energy: -353.213
where: short stacking energy: -132.025
Base-Backbone interact. energy: -0.001
local terms energy: -142.360893
where:
bonds (distance) C4'-P energy: -21.213
bonds (distance) P-C4' energy: -21.895
flat angles C4'-P-C4' energy: -30.511
flat angles P-C4'-P energy: -22.358
tors. eta vs tors. theta energy: -46.384
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.303 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 501
Temperature: 1.250000
Total energy: -502.818115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.818115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.464187 (E_RNA)
where:
Base-Base interactions energy: -353.478
where: short stacking energy: -145.807
Base-Backbone interact. energy: -0.014
local terms energy: -149.972275
where:
bonds (distance) C4'-P energy: -26.833
bonds (distance) P-C4' energy: -26.705
flat angles C4'-P-C4' energy: -30.011
flat angles P-C4'-P energy: -20.456
tors. eta vs tors. theta energy: -45.967
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: 9, replica: 4
=====================================
Write number: 501
Temperature: 1.300000
Total energy: -483.169606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.169606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.178058 (E_RNA)
where:
Base-Base interactions energy: -360.972
where: short stacking energy: -136.243
Base-Backbone interact. energy: -0.631
local terms energy: -122.574941
where:
bonds (distance) C4'-P energy: -19.138
bonds (distance) P-C4' energy: -7.918
flat angles C4'-P-C4' energy: -30.183
flat angles P-C4'-P energy: -21.388
tors. eta vs tors. theta energy: -43.948
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: 2
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -426.935097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.935097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.406559 (E_RNA)
where:
Base-Base interactions energy: -317.818
where: short stacking energy: -119.342
Base-Backbone interact. energy: 0.893
local terms energy: -118.481668
where:
bonds (distance) C4'-P energy: -16.655
bonds (distance) P-C4' energy: -23.705
flat angles C4'-P-C4' energy: -25.453
flat angles P-C4'-P energy: -18.531
tors. eta vs tors. theta energy: -34.138
Dist. restrs. and SS energy: 8.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
replica 3 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 18388942
moves confirmed later: 19766190
all moves confirmed: 38155132
percent of confirmed moves: 4.769392
current total energy: -509.903578
recalc. total energy: -509.903578
replica 1 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 17747185
moves confirmed later: 19114802
all moves confirmed: 36861987
percent of confirmed moves: 4.607748
current total energy: -516.674914
recalc. total energy: -516.674914
replica 5 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 17438083
moves confirmed later: 18663422
all moves confirmed: 36101505
percent of confirmed moves: 4.512688
current total energy: -481.228883
recalc. total energy: -481.228883
replica 10 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 19107778
moves confirmed later: 20622955
all moves confirmed: 39730733
percent of confirmed moves: 4.966342
current total energy: -463.276707
recalc. total energy: -463.276707
replica 6 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 18890857
moves confirmed later: 20315445
all moves confirmed: 39206302
percent of confirmed moves: 4.900788
current total energy: -461.822236
recalc. total energy: -461.822236
replica 8 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 17883275
moves confirmed later: 19213144
all moves confirmed: 37096419
percent of confirmed moves: 4.637052
current total energy: -424.871379
recalc. total energy: -424.871379
replica 9 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 18624888
moves confirmed later: 20050169
all moves confirmed: 38675057
percent of confirmed moves: 4.834382
current total energy: -442.195867
recalc. total energy: -442.195867
replica 7 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 17452004
moves confirmed later: 18689870
all moves confirmed: 36141874
percent of confirmed moves: 4.517734
current total energy: -441.078124
recalc. total energy: -441.078124
replica 4 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 18132445
moves confirmed later: 19587721
all moves confirmed: 37720166
percent of confirmed moves: 4.715021
current total energy: -468.490058
recalc. total energy: -468.490058
replica 2 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 18426569
moves confirmed later: 19836202
all moves confirmed: 38262771
percent of confirmed moves: 4.782846
current total energy: -340.264992
recalc. total energy: -340.264992
out arg RESULTS//1/CCND1-9f93156b_01
Time of doing 8000000 iterations: 5114.897 seconds